LOAEL(mg, corrected) ds and results of 29 jl4

Feature ds created with rfe(subsets between 0.3-0.7) from all numeric LOAEL ds(corrected SMILES).

9 files changed, 2889 insertions, 2327 deletions

diff --git a/cv/data/csv/LOAEL_all_pc.csv b/cv/data/csv/LOAEL_all_pc.csv
index f9dfafe..2b08b46 100644
--- a/cv/data/csv/LOAEL_all_pc.csv
+++ b/cv/data/csv/LOAEL_all_pc.csv
@@ -1,440 +1,445 @@
-SMILES,TopologicalDiameter,MDEO-12,khs.aaaC,MDEC-33,nAtomLC,khs.dsN,MDEC-34,MolarRefractivity,XLogP,WT.unity,khs.aaNH,Weta2.unity,NumberOfHal,khs.ddssS,khs.ssssC,khs.dCH2,khs.ssCH2,Weta1.unity,Wlambda3.unity,RNCS,LipinskiFailures,SO2Groups,C3SP2,BCUTc-1h,naAromAtom,C3SP3,khs.ssNH,nRotB,khs.tN,BCUTw-1h,VPC-4,BCUTp-1h,VPC-5,nAromBond,BCUTc-1l,C4SP3,khs.dO,VPC-6,C2SP1,PetitjeanNumber,PolarSurfaceArea,PNSA-1,khs.sssCH,BCUTw-1l,C2SP2,PNSA-2,BCUTp-1l,WK.unity,C2SP3,WD.unity,SP-0,PNSA-3,Weta3.unity,NumberOfAtoms,khs.ssssN,SP-1,khs.dS,SP-2,fragC,SP-3,Zagreb,MDEC-22,SP-4,ECCEN,PPSA-1,MDEN-33,MDEC-23,SP-5,PPSA-2,nHBDon,MDEC-24,SP-6,Wnu1.unity,WPOL,khs.sBr,bpol,PPSA-3,SP-7,khs.aasC,topoShape,khs.sSH,GraphShapeCoefficient,khs.ddsN,khs.sF,VC-3,ALogp2,ALogP,VC-4,LogP,khs.sI,C1SP1,khs.ssO,WNSA-1,C1SP2,VC-5,BasicGroups,VCH-3,C1SP3,VC-6,WPATH,KierShape1,VCH-4,WNSA-2,KierShape2,VCH-5,WNSA-3,Kier1,khs.ssS,KierShape3,AromaticBonds,VCH-6,Kier2,TPSA,khs.aaCH,VCH-7,Kier3,VP-0,VP-1,apol,AcidicGroups,khs.aasN,VAdjMat,Wnu2.unity,RPSA,nAtomP,VP-2,khs.dNH,FPSA-1,VP-3,ATSm1,FPSA-2,VP-4,ATSm2,khs.dssC,FPSA-3,VP-5,khs.tsC,ATSm3,SPC-4,nB,VP-6,khs.sOH,ATSm4,THSA,MDEC-11,SPC-5,VP-7,ATSm5,ATSp1,MDEN-22,MDEC-12,SPC-6,RPCG,ATSp2,khs.sssN,MDEN-23,SC-3,MDEC-13,RHSA,ATSp3,SC-4,MDEC-14,AromaticOHGroups,HBA1,ATSp4,nAtom,SC-5,TopoPSA,ZagrebIndex1,WV.unity,khs.dsssP,HBA2,DPSA-1,ATSp5,MLogP,MDEO-22,SC-6,SCH-3,khs.sNH2,DPSA-2,WA.unity,SCH-4,ATSc1,HBD1,DPSA-3,FNSA-1,SCH-5,MDEC-44,ATSc2,HBD2,NO2Groups,FNSA-2,khs.dsCH,geomShape,SCH-6,ATSc3,FNSA-3,SCH-7,ATSc4,khs.tCH,khs.sCH3,ATSc5,HydrophobicGroups,AliphaticOHGroups,khs.dssS,NumberOfBonds,RPCS,nHBAcc,HeteroCycles,khs.aaN,WPSA-1,WPSA-2,HeavyBonds,WPSA-3,MolecularWeight,RNCG,nAtomLAC,MDEN-11,Wlambda2.unity,khs.sCl,MDEN-12,FractionRotatableBonds,MDEN-13,AMR,RotatableBonds,Wlambda1.unity,MDEO-11
-InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,9.0,0.0,0.0,2.18224716186523,0.0,0.0,2.0,81.446,1.83399999141693,12.1354551315308,0.0,0.450614929199219,3.0,0.0,1.0,0.0,5.0,0.502785563468933,7.72676515579224,0.580274045467377,0.0,0.0,1.0,0.128000393509865,6.0,1.0,2.0,3.0,0.0,78.9183349609375,2.23521614074707,12.5841312408447,3.84781551361084,6.0,-0.366448760032654,0.0,0.0,4.60160636901855,0.0,0.444444447755814,39.94,257.608001708984,1.0,11.9985208511353,5.0,-416.893096923828,6.40316152572632,0.22753244638443,2.0,1.41446852684021,14.1649255752563,-36.9931716918945,0.46106806397438,20.0,0.0,9.5889539718628,0.0,9.06695079803467,1064.06994628906,7.27803897857666,108.0,7.63563060760498,6.47003507614136,301.0,358.907104492188,0.0,10.8951015472412,4.40848445892334,580.827819824219,2.0,3.74674820899963,3.26565074920654,0.114839792251587,29.0,1.0,23.5173110961914,23.5298748016357,2.07287216186523,3.0,0.800000011920929,0.0,8.0,0.0,0.0,1.4749641418457,3.26452612876892,1.80680000782013,0.0510310381650925,3.6642,0.0,0.0,1.0,158.819213867188,0.0,0.124996617436409,0.0,0.0,2.0,0.0147313913330436,753.0,14.9173553719008,0.0,-257.020904541016,6.01171875,0.114827267825603,-22.806848526001,14.9173555374146,0.0,3.12244897959184,11.0,0.250441700220108,6.01171875,43.796501159668,3.0,0.297251284122467,3.12244892120361,13.9321451187134,8.18894577026367,45.0606880187988,0.0,0.0,5.32192802429199,0.248450264334679,0.0710388123989105,6.0,7.31041860580444,0.0,0.58215457201004,4.8261604309082,80.5380325317383,0.942114531993866,4.03802442550659,33.411247253418,0.0,0.0381659343838692,2.58812427520752,0.0,53.8253860473633,3.48787593841553,22.0,1.76239788532257,0.0,54.1557273864746,572.718566894531,0.0,6.45834922790527,0.948762476444244,63.4700775146484,1671.08520507812,0.5,0.0,8.3285026550293,0.0881587639451027,1986.61828613281,1.0,1.41421353816986,1.74481725692749,0.0,0.928961157798767,2874.470703125,0.102062076330185,0.0,0.0,3.0,2678.61987304688,36.0,0.260110020637512,,108.0,82.8692169189453,0.0,4.0,101.299102783203,2609.24438476562,2.11999988555908,0.0,0.0416666679084301,0.0,0.0,997.720947265625,38.2667961120605,0.0,0.422011852264404,0.0,60.5230484008789,0.417845398187637,0.246399641036987,0.0,-0.204527392983437,0.0,0.0,-0.676209092140198,0.0,0.802934885025024,0.403259873390198,-0.0625816434621811,-0.0600036755204201,0.511249542236328,0.0842152461409569,0.0,0.0,-0.0374845713376999,0.0,0.0,0.0,22.0,1.93660056591034,4.0,2.0,0.0,221.271636962891,358.089111328125,22.0,14.5065231323242,364.972992897034,0.226395592093468,0.0,0.0,3.01505708694458,2.0,0.0,0.136363636363636,0.0,86.92919921875,3.0,1.39363312721252,0.0
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,9.0,0.0,0.0,1.0,0.0,0.0,0.0,54.6724,-0.225999996066093,12.0688095092773,0.0,0.56233537197113,0.0,0.0,0.0,0.0,8.0,0.414439111948013,9.28596591949463,2.85249042510986,0.0,0.0,2.0,0.0923313945531845,0.0,0.0,0.0,0.0,0.0,14.0040864944458,1.33956229686737,10.0116062164307,1.57294845581055,0.0,-0.306241393089294,0.0,0.0,1.85278844833374,0.0,0.444444447755814,6.48,36.401798248291,0.0,11.8999996185303,0.0,-30.8613910675049,5.90059566497803,0.327063918113708,4.0,1.52147233486176,9.96625518798828,-4.50718402862549,0.544697880744934,14.0,0.0,6.75402021408081,0.0,6.03990364074707,1187.02001953125,4.7876935005188,70.0,9.90748405456543,3.51453518867493,200.0,430.679809570312,0.142857149243355,8.59655952453613,3.00613451004028,365.129730224609,0.0,0.0,1.83991479873657,0.0820571556687355,18.0,0.0,28.0105533599854,15.8955821990967,1.04034233093262,0.0,0.800000011920929,0.0,8.0,0.0,0.0,0.697213590145111,1.89447700977325,1.37639999389648,0.0,2.1044,0.0,0.0,0.0,17.0026111602783,0.0,0.0625,0.0,0.0,4.0,0.0,315.0,10.5155555555556,0.0,-14.4147882461548,4.68,0.0,-2.10522270202637,10.5155553817749,0.0,2.75,0.0,0.111803397536278,4.67999982833862,13.2241411209106,0.0,0.167705103754997,2.75,9.5512809753418,5.82355165481567,37.989444732666,0.0,0.0,4.80735492706299,0.148524269461632,0.0283122714608908,2.0,4.81365871429443,0.0,0.922065436840057,3.68120312690735,14.7199764251709,0.781725704669952,2.48398947715759,15.9971113204956,2.0,0.0340317003428936,1.93499660491943,0.0,20.6647415161133,1.75930559635162,15.0,1.09885156154633,0.0,18.3323707580566,453.857482910156,0.111111111938953,2.1989119052887,0.589834570884705,12.3323707580566,944.191284179688,0.0,4.01577949523926,2.88035488128662,0.0509170144796371,1063.29992675781,2.0,0.0,0.910683631896973,0.894427180290222,0.971687734127045,1397.30212402344,0.0,0.0,0.0,2.0,1250.13012695312,36.0,0.0833333358168602,,70.0,56.1696510314941,0.0,2.0,394.278015136719,823.581909179688,2.55999994277954,0.0,0.0,0.0,0.0,395.991119384766,27.616569519043,0.0,0.197275653481483,0.0,20.4027671813965,0.077934555709362,0.0,0.0,-0.125174596905708,0.0,0.0,-0.0660727992653847,0.0,0.74873548746109,0.16666667163372,-0.022059790790081,-0.0096496706828475,0.262891709804535,0.0430801846086979,0.0,2.0,0.0414571054279804,0.0,0.0,0.0,15.0,1.00361227989197,2.0,2.0,0.0,201.162628173828,170.545379638672,15.0,7.4245343208313,172.14599609375,0.360040009021759,0.0,0.0,1.79251110553741,0.0,0.0,0.0,0.0,61.7238006591797,0.0,0.990332186222076,0.0
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,10.0,0.0,0.0,1.53261888027191,6.0,0.0,3.18108296394348,86.1928,3.36500000953674,10.5913572311401,0.0,0.42679762840271,5.0,,2.0,0.0,0.0,0.505045056343079,6.48028707504272,4.4883828163147,0.0,0.0,2.0,0.330760270357132,12.0,1.0,0.0,3.0,0.0,34.9729804992676,3.2610764503479,13.8308811187744,4.27517080307007,12.0,-0.374137967824936,0.0,,5.03488159179688,0.0,0.5,20.23,416.777069091797,0.0,11.9985179901123,10.0,-560.905151367188,6.2119197845459,0.208885043859482,0.0,1.39882075786591,14.9662551879883,-47.9766731262207,0.466978132724762,20.0,0.0,9.24803733825684,,9.4462833404541,520.059997558594,7.34388542175293,106.0,8.69190216064453,5.27759647369385,301.0,210.898849487305,0.0,12.3619976043701,4.07032012939453,283.830993652344,1.0,5.49271249771118,2.62091851234436,0.143053248524666,35.0,,11.9388628005981,22.4758014678955,1.85684418678284,4.0,1.0,,9.0,0.0,,2.46805334091187,16.7772159576416,4.09600019454956,0.392416596412659,5.5995,,0.0,,261.600921630859,0.0,0.788515388965607,0.0,0.0,1.0,0.380554795265198,744.0,16.3718820861678,0.0,-352.066650390625,6.01171875,0.0,-30.1138019561768,16.3718814849854,,3.27662105889352,12.0,0.0555555559694767,6.01171875,61.4144630432129,8.0,0.0907718539237976,3.27662110328674,13.7354831695557,7.45107460021973,42.3431358337402,0.0,0.0,5.32192802429199,0.245100021362305,0.0978442281484604,6.0,7.37605953216553,0.0,0.335999578237534,4.25868463516235,59.3382377624512,0.452193558216095,2.78280520439148,31.0907783508301,0.0,0.0358079709112644,1.83735752105713,0.0,69.7966995239258,5.67183017730713,21.0,1.0295535326004,,64.6417007446289,566.261413574219,0.0,8.12655830383301,0.785712778568268,60.6526908874512,1788.92126464844,0.0,0.0,11.0436019897461,0.225426197052002,2118.89111328125,0.0,0.0,2.65470051765442,0.0,0.902155756950378,3077.27563476562,0.333333343267441,0.0,0.0,1.0,3252.53540039062,29.0,1.51036298274994,20.2299995422363,106.0,66.6536178588867,,1.0,-205.878219604492,2800.99780273438,2.33999991416931,0.0,0.705341815948486,0.0,0.0,844.736145019531,30.5740985870361,0.0,0.276212781667709,1.0,70.4524765014648,0.664000391960144,0.0,1.0,-0.0928479954600334,1.0,0.0,-0.89362221956253,0.0,0.726434886455536,0.16666667163372,-0.105688974261284,-0.076435424387455,0.25,0.0800458118319511,0.0,0.0,0.043412908911705,0.0,1.0,,21.0,5.13268947601318,1.0,0.0,0.0,132.376129150391,178.153869628906,21.0,14.107518196106,361.417990684509,0.277961194515228,2.0,0.0,2.59594202041626,,0.0,0.142857142857143,0.0,94.7104034423828,3.0,1.51512801647186,0.0
-InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,14.0,1.68707680702209,0.0,7.11775493621826,12.0,4.0,0.0,119.8474,0.966000020503998,23.7255001068115,0.0,0.458094775676727,0.0,0.0,0.0,0.0,1.0,0.418537557125092,16.1134796142578,2.02143454551697,0.0,0.0,0.0,0.287826865911484,12.0,0.0,0.0,10.0,0.0,31.9720726013184,1.17988204956055,11.6893901824951,1.52087438106537,12.0,-0.375667214393616,0.0,0.0,1.69609034061432,0.0,0.5,163.12,279.318542480469,0.0,11.8500003814697,12.0,-901.401794433594,4.5009388923645,0.259372144937515,0.0,1.31530117988586,22.6396179199219,-52.785457611084,0.43866890668869,31.0,0.0,14.9434223175049,0.0,12.6684970855713,1986.10998535156,9.62779331207275,146.0,9.83304405212402,7.44694137573242,676.0,487.762176513672,0.0,15.6165952682495,5.76913738250732,1574.07995605469,3.0,0.0,4.00751352310181,0.134816780686378,42.0,0.0,37.3585548400879,39.5920143127441,3.04761838912964,4.0,1.0,0.0,13.0,0.0,0.0,0.73442941904068,2.81803369522095,1.67869997024536,0.0,4.1805,0.0,0.0,3.0,214.259857177734,1.0,0.0166666675359011,2.0,0.0,1.0,0.0,2872.0,27.24609375,0.0,-691.447937011719,15.0089232599643,0.0,-40.4907073974609,27.24609375,1.0,10.2083333333333,12.0,0.0561312772333622,15.0089235305786,193.842895507812,8.0,0.0902630686759949,10.2083330154419,17.9058933258057,9.6083583831787,61.9814453125,0.0,0.0,5.95419645309448,0.186020374298096,0.252702087163925,19.0,6.78241920471191,0.0,0.63586813211441,4.42312240600586,43.2145195007324,2.0520396232605,2.99299693107605,39.6578788757324,4.0,0.0516138821840286,2.0487334728241,0.0,54.570484161377,3.29952478408813,32.0,1.23961889743805,3.0,54.6859321594238,573.23779296875,0.286178559064865,4.86470222473145,0.775148987770081,55.7047996520996,1969.78576660156,2.06597971916199,2.85227680206299,6.43344736099243,0.0887908041477203,2231.376953125,0.0,0.0,1.81173121929169,3.81638789176941,0.747297883033752,2920.15380859375,0.0,0.0,0.0,11.0,3026.7626953125,53.0,0.0833333358168602,163.119995117188,146.0,387.968627929688,0.0,11.0,208.443649291992,2989.29223632812,2.45000004768372,0.355689316987991,0.0,0.0,0.0,2475.48168945312,136.772918701172,0.0,0.998324871063232,3.0,92.3774719238281,0.36413186788559,0.0,0.0,-0.830695509910583,3.0,0.0,-1.17510688304901,0.0,0.941666305065155,0.170103460550308,0.51707923412323,-0.0688134357333183,0.216506347060204,-0.346795171499252,0.0,3.0,0.371152877807617,0.0,3.0,0.0,32.0,0.904721736907959,10.0,0.0,0.0,374.152954101562,1207.44641113281,32.0,30.370267868042,424.308992385864,0.116360925137997,2.0,0.0,4.41342639923096,0.0,0.0,0.3125,0.0,124.218597412109,10.0,3.19859552383423,0.381571412086487
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,8.0,0.0,0.0,4.4615421295166,7.0,0.0,1.85053586959839,72.5092,2.76999998092651,11.7811079025269,0.0,0.534293353557587,4.0,0.0,1.0,0.0,2.0,0.353316783905029,9.18629169464111,5.37108373641968,0.0,0.0,0.0,0.269728600978851,0.0,2.0,0.0,3.0,0.0,34.9720077514648,5.94472932815552,14.4949722290039,5.07513189315796,0.0,-0.279619425535202,0.0,2.0,5.51774215698242,0.0,0.5,62.68,314.997161865234,3.0,11.9985313415527,2.0,-451.388519287109,6.02031230926514,0.334810793399811,2.0,1.40796518325806,13.4996356964111,-46.0157623291016,0.520355045795441,18.0,0.0,8.34304141998291,0.0,8.34166049957275,478.079986572266,6.90099382400513,96.0,3.96540641784668,4.82265472412109,235.0,203.556549072266,0.0,6.99928522109985,4.03859043121338,291.694976806641,0.0,0.730296730995178,2.42504143714905,0.0567034818232059,30.0,0.0,17.6948623657227,11.7305631637573,1.55934536457062,0.0,1.0,0.0,7.0,0.0,0.0,2.80946946144104,7.41854190826416,2.72370004653931,0.454568654298782,3.4588,0.0,0.0,0.0,163.342956542969,2.0,1.65731203556061,0.0,0.0,2.0,0.584445416927338,567.0,14.409972299169,0.0,-234.069198608398,5.17479191438763,0.0372678004205227,-23.861644744873,14.4099721908569,1.0,2.65927977839335,0.0,0.184332758188248,5.17479181289673,76.3759307861328,0.0,0.278502225875854,2.65927982330322,12.8249940872192,7.62444305419922,37.9251365661621,0.0,0.0,5.16992521286011,0.163548812270164,0.147286430001259,5.0,8.20241355895996,0.0,0.392546683549881,6.16645097732544,56.8876953125,0.562516391277313,3.44831490516663,31.5867538452148,2.0,0.0226216930896044,2.69017839431763,0.0,73.2724914550781,5.07260036468506,19.0,1.70590054988861,0.0,90.4400482177734,442.177795410156,0.0,5.97718906402588,1.16393792629242,42.1304550170898,1708.55078125,0.0,0.0,8.53145694732666,0.188113421201706,2025.01196289062,1.0,0.0,2.13230037689209,0.0,0.852713584899902,2885.89379882812,0.20412415266037,0.0,0.0,4.0,2677.8310546875,27.0,1.06674861907959,62.6800003051758,96.0,48.729133605957,0.0,4.0,-111.440620422363,2071.3046875,1.67999994754791,0.0,0.20412415266037,0.0,0.0,743.08349609375,25.1238861083984,0.0,0.508817732334137,0.0,57.7463226318359,0.607453286647797,0.0641500279307365,0.0,-0.194331899285316,0.0,0.0,-0.870475947856903,2.0,0.933929324150085,0.347716152667999,-0.0395347066223621,-0.0887386575341225,0.615596115589142,-0.0138863427564502,0.0,0.0,0.00565024605020881,0.0,0.0,0.0,19.0,0.0,3.0,1.0,0.0,105.55500793457,151.259521484375,19.0,6.08292722702026,339.993993759155,0.194431900978088,2.0,0.0,1.92678606510162,4.0,0.0,0.157894736842105,0.0,77.7978973388672,3.0,0.668029844760895,0.25
-InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,8.0,0.0,0.0,1.5,3.0,2.0,0.0,50.1564,1.65799999237061,12.1919393539429,0.0,0.42809584736824,1.0,0.0,0.0,0.0,2.0,0.347411751747131,8.19881343841553,2.05984783172607,0.0,0.0,0.0,0.209966033697128,0.0,0.0,3.0,2.0,0.0,34.9693794250488,0.36317178606987,9.18139171600342,0.55086213350296,0.0,-0.263485193252563,0.0,0.0,0.543477118015289,0.0,0.5,69.19,142.531997680664,1.0,11.9985513687134,0.0,-201.671508789062,5.23425388336182,0.254358649253845,0.0,1.2820645570755,9.6817979812622,-20.5683555603027,0.506556928157806,13.0,0.0,6.25755023956299,0.0,5.12167978286743,573.059997558594,3.53191804885864,58.0,0.16666667163372,3.18605184555054,151.0,347.572692871094,0.0,1.88988161087036,2.07997059822083,491.787872314453,3.0,0.0,1.4998060464859,0.0265361573547125,15.0,0.0,20.344898223877,18.3197040557861,0.610650420188904,0.0,1.0,0.0,7.0,0.0,0.0,0.275466829538345,0.717917263507843,0.847299993038177,0.0,0.2324,0.0,0.0,0.0,69.855598449707,0.0,0.0,0.0,0.0,4.0,0.0,260.0,11.0769230769231,0.0,-98.8401489257812,5.671875,0.0,-10.0806474685669,11.0769233703613,0.0,3.7037037037037,6.0,0.0180421955883503,5.671875,40.5265464782715,0.0,0.0365953594446182,3.70370364189148,8.51988410949707,4.72588682174683,29.3351020812988,0.0,0.0,4.70043992996216,0.300985634326935,0.082689568400383,7.0,2.85856318473816,0.0,0.709180533885956,1.61436033248901,22.5126934051514,1.00343430042267,1.15374362468719,16.6135902404785,2.0,0.0373791642487049,0.649015843868256,0.0,23.7368316650391,1.09341299533844,13.0,0.399184584617615,0.0,20.7315120697021,449.578155517578,0.125,2.0614230632782,0.129548981785774,23.0715236663818,735.499816894531,4.0612621307373,1.51185786724091,2.38911962509155,0.123441681265831,799.251586914062,0.0,0.0,0.696923434734344,1.42275726795197,0.917310416698456,988.957946777344,0.0,0.0,0.0,3.0,910.088134765625,27.0,0.0,,58.0,55.8518028259277,0.0,3.0,205.04069519043,729.260864257812,1.57000005245209,0.0,0.0,0.0,0.0,693.459350585938,33.9261093139648,0.0,0.364419013261795,2.0,38.8880615234375,0.290819495916367,0.0,0.0,-0.3445865213871,2.0,0.0,-0.411486595869064,0.0,0.867762565612793,0.0680413842201233,0.368721663951874,-0.0419672690331936,0.164266422390938,-0.405190736055374,0.0,2.0,0.302039384841919,0.0,0.0,0.0,13.0,0.0,5.0,1.0,0.0,170.34700012207,241.027542114258,13.0,8.97857284545898,189.56499671936,0.185512274503708,2.0,0.0,3.66959857940674,1.0,0.0,0.153846153846154,0.0,48.8867988586426,2.0,0.323527216911316,0.0
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,8.0,0.666666686534882,0.0,2.18224716186523,5.0,0.0,0.0,47.6505,1.59200000762939,7.54691886901855,0.0,0.477516800165176,2.0,0.0,0.0,0.0,1.0,0.344748973846436,5.17853498458862,4.11621952056885,0.0,0.0,0.0,0.285528987646103,6.0,0.0,0.0,3.0,0.0,34.970157623291,0.649613857269287,9.44884300231934,0.807590544223785,6.0,-0.333451598882675,0.0,1.0,0.802930772304535,0.0,0.5,49.36,264.517883300781,0.0,11.9985437393188,6.0,-332.299987792969,3.68154907226562,0.264634013175964,0.0,1.36242413520813,9.8449354171753,-47.7742691040039,0.54015839099884,13.0,0.0,6.09222412109375,0.0,5.62678480148315,205.050003051758,3.72395634651184,60.0,2.33481526374817,2.70435452461243,155.0,137.091766357422,0.0,7.61591911315918,2.00735235214233,172.221221923828,1.0,0.0,1.305624127388,0.0468587502837181,15.0,0.0,10.2732419967651,15.5766830444336,0.440141081809998,3.0,1.0,0.0,7.0,0.0,0.0,0.476120948791504,1.20626294612885,1.09829998016357,0.0,1.1221,0.0,0.0,1.0,106.232933044434,1.0,0.0385758392512798,0.0,0.0,1.0,0.0,266.0,11.0769230769231,0.0,-133.454879760742,5.0242214532872,0.0,-19.1866073608398,11.0769233703613,0.0,3.7037037037037,6.0,0.0240562614053488,5.02422142028809,136.419570922852,3.0,0.0643754005432129,3.70370364189148,7.97065448760986,4.1460108757019,24.8467578887939,1.0,0.0,4.70043992996216,0.266962558031082,0.339682012796402,7.0,3.10079336166382,0.0,0.34135577082634,1.77554035186768,30.7489147186279,0.428827404975891,1.1948025226593,18.2318420410156,1.0,0.0387856289744377,0.64647251367569,0.0,27.2418785095215,1.64910209178925,13.0,0.354987353086472,1.0,27.9520568847656,265.190093994141,0.0,2.01554727554321,0.0826339572668076,25.5642414093018,686.090454101562,0.0,0.0,2.54828882217407,0.227248057723045,755.617309570312,0.0,0.0,1.09929239749908,0.0,0.66031801700592,954.267883300781,0.0,0.0,0.0,2.0,828.989013671875,19.0,0.117851130664349,46.5299987792969,60.0,24.2138385772705,0.0,3.0,-127.426109313965,529.8056640625,1.78999996185303,0.0,0.0,0.0,0.0,504.521209716797,12.9772510528564,0.0,0.430065751075745,0.0,63.3509521484375,0.658644199371338,0.0,0.0,-0.167006641626358,1.0,0.0,-0.82742029428482,0.0,0.803885221481323,0.0680413842201233,-0.18852624297142,-0.118956968188286,0.184195280075073,0.202839002013206,0.0,0.0,-0.0449024625122547,0.0,0.0,0.0,13.0,3.33033657073975,2.0,0.0,0.0,55.0573806762695,69.1657104492188,13.0,6.25574636459351,214.99099445343,0.265203535556793,2.0,0.0,2.01474475860596,2.0,0.0,0.230769230769231,0.0,53.1162986755371,3.0,0.353639185428619,0.5
-InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,10.0,0.516459047794342,0.0,8.50727558135986,4.0,0.0,1.69891178607941,76.5085,1.64499998092651,14.4425649642944,0.0,0.581317782402039,3.0,1.0,1.0,0.0,2.0,0.404552727937698,8.81363296508789,2.7982873916626,0.0,2.0,2.0,0.436459273099899,6.0,2.0,1.0,5.0,0.0,31.9720726013184,2.23980665206909,12.4853191375732,2.90940475463867,6.0,-0.29720264673233,0.0,3.0,3.58173418045044,0.0,0.5,85.62,305.336364746094,3.0,11.9974021911621,5.0,-602.461120605469,3.79495692253113,0.207690522074699,3.0,1.5801295042038,17.6983070373535,-54.7374382019043,0.594259083271027,24.0,0.0,11.0873537063599,0.0,11.9675340652466,1212.08996582031,8.15523910522461,134.0,3.81499123573303,6.60681915283203,404.0,338.137756347656,0.0,14.5546579360962,5.03832149505615,667.181762695312,1.0,1.378342628479,3.714524269104,0.0772154927253723,39.0,0.0,29.7903118133545,18.8373928070068,2.29185461997986,3.0,1.0,0.0,9.0,0.0,3.0,1.40758347511292,0.27447122335434,0.523899972438812,0.0857578963041306,4.2861,0.0,0.0,1.0,196.476043701172,0.0,0.303021281957626,0.0,0.288675129413605,2.0,0.0253590010106564,1255.0,18.7810650887574,0.16666667163372,-387.668151855469,6.622248661511,0.0481125228106976,-35.2221221923828,18.7810649871826,0.0,3.75887573964497,11.0,0.226064890623093,6.62224864959717,138.110748291016,3.0,0.322794586420059,4.06559991836548,13.2194185256958,8.4912281036377,45.9476890563965,0.0,0.0,5.58496236801147,0.312530487775803,0.214632958173752,11.0,7.33503913879395,0.0,0.525487720966339,4.6666431427002,38.0917510986328,1.03684318065643,3.34725308418274,37.5815582275391,1.0,0.0292745139449835,2.25339484214783,0.0,51.6867256164551,5.66123580932617,26.0,1.35009622573853,0.0,51.4854469299316,505.363372802734,0.0,8.05831909179688,0.71968138217926,57.2038764953613,1635.85473632812,0.0,1.12478840351105,11.2497844696045,0.210989639163017,1972.45239257812,0.0,0.0,3.76160454750061,1.69891178607941,0.785367071628571,2799.35864257812,0.577350258827209,0.200000002980232,0.0,4.0,2849.39086914062,40.0,1.11541044712067,,134.0,113.452575683594,0.0,5.0,32.8014106750488,2770.7919921875,2.11999988555908,0.0,0.262188702821732,0.288675129413605,0.0,1269.64294433594,54.6450157165527,0.16666667163372,0.678459644317627,0.0,73.5748291015625,0.474512249231339,0.117851130664349,0.0,-0.226721212267876,0.0,0.0,-0.936263144016266,0.0,0.666986346244812,0.411054402589798,-0.0147260650992393,-0.085065484046936,0.719620048999786,-0.0769924074411392,0.0,1.0,0.0597031563520432,0.0,0.0,0.0,26.0,0.0,3.0,1.0,0.0,217.582901000977,429.314208984375,26.0,12.121374130249,347.228992462158,0.150472268462181,0.0,0.0,4.5137414932251,0.0,0.0,0.192307692307692,0.0,82.3193969726562,5.0,1.11518967151642,0.814325273036957
-InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,11.0,0.0,0.0,7.14635419845581,4.0,0.0,1.75394153594971,97.222,6.03599977493286,13.442681312561,0.0,0.424055576324463,5.0,0.0,1.0,0.0,2.0,0.408385723829269,7.10685873031616,0.0,0.0,0.0,2.0,,12.0,0.0,0.0,7.0,0.0,,1.81182384490967,,2.28189277648926,12.0,,0.0,4.0,2.79999351501465,0.0,0.454545468091965,94.88,353.682098388672,0.0,,10.0,-641.628234863281,,0.146509006619453,0.0,1.28141307830811,21.2232494354248,-46.6013221740723,0.448971837759018,28.0,0.0,12.9674510955811,0.0,12.8808031082153,925.119995117188,9.4638557434082,144.0,5.49318552017212,7.38552904129028,490.0,213.555389404297,0.908560276031494,15.3983068466187,6.35984659194946,387.419006347656,0.0,1.32209503650665,4.84142160415649,0.165543019771576,48.0,0.0,22.8424835205078,10.9492206573486,2.59478664398193,7.0,0.833333313465118,0.0,10.0,2.0,4.0,0.895420014858246,6.79332113265991,2.60640001296997,0.0134987309575081,6.3872,0.0,0.0,0.0,200.62174987793,0.0,0.191200897097588,0.0,0.0,4.0,0.00449957698583603,1865.0,24.2711058263971,0.0,-363.955596923828,9.87128177393186,0.0,-26.4340171813965,24.2711067199707,0.0,5.79561042524005,12.0,0.0448895953595638,9.87128162384033,20.7513313293457,5.0,0.0917475074529648,5.79561042785645,14.921350479126,8.06582641601562,47.0775146484375,0.0,0.0,5.80735492706299,0.305778294801712,0.0365831479430199,13.0,5.99667167663574,0.0,0.376483201980591,4.25312232971191,45.8987693786621,0.682992577552795,2.81618618965149,36.3236694335938,0.0,0.0193027090281248,1.95818734169006,0.0,58.5253219604492,6.07639122009277,29.0,1.12224113941193,0.0,63.7974739074707,546.486145019531,0.0,8.34957599639893,0.560302436351776,70.0388031005859,1592.0673828125,0.0,1.71464776992798,12.7470693588257,0.229747280478477,1893.42724609375,1.0,0.0,3.33446025848389,1.61451458930969,0.963416874408722,2698.53637695312,0.288675129413605,0.142857149243355,0.0,5.0,3003.16674804688,40.0,1.04390573501587,71.5199966430664,144.0,132.625732421875,0.0,1.0,-140.126708984375,2861.79443359375,1.89999997615814,0.0,0.144337564706802,0.0,0.0,1029.04724121094,54.1750183105469,0.0,0.557290196418762,0.0,57.5505409240723,0.623516798019409,0.0,0.0,-0.233581453561783,0.0,2.0,-1.13114559650421,0.0,0.657755076885223,0.12359693646431,0.0411930680274963,-0.0821548700332642,0.308198094367981,-0.0091674504801631,0.0,1.0,0.101698078215122,0.0,0.0,0.0,29.0,0.0,1.0,0.0,0.0,121.136627197266,219.758575439453,29.0,6.21080875396729,409.637989044189,0.146884515881538,2.0,0.0,4.11048030853271,1.0,0.0,0.241379310344828,0.0,36.2949981689453,7.0,2.22534203529358,1.44224953651428
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,8.0,0.0,0.0,0.333333343267441,3.0,0.0,0.0,47.702,2.64599990844727,11.6619386672974,0.0,0.417052775621414,0.0,0.0,0.0,0.0,0.0,0.173891872167587,10.0996026992798,8.25757312774658,0.0,0.0,1.0,0.0756688937544823,6.0,0.0,0.0,2.0,0.0,15.9979438781738,0.313275456428528,8.75016307830811,0.347867757081985,6.0,-0.377474039793015,0.0,0.0,0.290380626916885,0.0,0.5,9.23,120.618026733398,0.0,11.9962491989136,7.0,-88.4726028442383,4.72514009475708,0.399523437023163,0.0,1.12808215618134,8.10444831848145,-11.0827856063843,0.537137508392334,11.0,0.0,5.36370325088501,0.0,4.08367490768433,419.010009765625,3.24060010910034,48.0,6.67872285842896,2.33665585517883,125.0,294.879211425781,0.0,7.00378656387329,1.69104409217834,216.292144775391,0.0,0.0,0.971404492855072,0.0118335327133536,12.0,0.0,15.0344839096069,14.164234161377,0.554737865924835,2.0,1.0,0.0,7.0,0.0,0.0,0.164266422390938,2.61307215690613,1.61650002002716,0.0,2.7283,0.0,0.0,1.0,50.1164588928223,0.0,0.0,0.0,0.0,1.0,0.0,170.0,9.09090909090909,0.0,-36.760124206543,4.79289940828402,0.0,-4.60486698150635,9.09090900421143,0.0,2.84444444444444,6.0,0.0277777779847383,4.79289960861206,17.372106552124,4.0,0.027377737686038,2.84444451332092,6.87234973907471,3.63309836387634,26.4035167694092,0.0,0.0,4.45943164825439,0.12213522195816,0.041810404509306,9.0,2.27315974235535,0.0,0.709701955318451,1.47491872310638,11.7744693756104,0.520562171936035,0.907471597194672,11.6641836166382,0.0,0.0340898372232914,0.535497665405273,0.0,13.6641836166382,0.925812005996704,11.0,0.243633925914764,0.0,12.6641836166382,398.125122070312,0.125,1.17459428310394,0.118634916841984,8.33209228515625,557.022033691406,0.0,3.32753610610962,1.19574868679047,0.102505601942539,593.067016601562,0.0,0.0,0.40824830532074,1.09204828739166,0.958189606666565,706.748291015625,0.0,0.0,0.0,1.0,609.726684570312,23.0,0.0,9.22999954223633,48.0,29.622652053833,0.0,1.0,174.261184692383,369.006317138672,2.45000004768372,0.0,0.0,0.0,0.0,304.764739990234,15.9755277633667,0.0,0.151841133832932,0.0,25.2470207214355,0.290298014879227,0.0,0.0,-0.0862094461917877,0.0,0.0,-0.212931871414185,2.0,0.852358758449554,0.0833333358168602,0.00200196006335318,-0.0266735479235649,0.117851130664349,0.0071904007345438,0.0,2.0,-0.000763180374633521,0.0,0.0,0.0,11.0,0.635061621665955,0.0,0.0,0.0,122.521499633789,89.8687896728516,11.0,5.88520002365112,136.108996391296,0.475335121154785,3.0,0.0,1.42433345317841,0.0,0.0,0.181818181818182,0.0,52.4303016662598,2.0,0.138001933693886,0.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,17.0,1.26491105556488,0.0,5.00828838348389,11.0,0.0,0.0,113.619,7.65399980545044,29.753978729248,0.0,0.33144548535347,0.0,0.0,0.0,0.0,10.0,0.434010058641434,22.6320171356201,0.513401627540588,2.0,0.0,2.0,0.295188248157501,6.0,2.0,0.0,16.0,0.0,15.9979391098022,1.36898148059845,9.83025169372559,1.51242673397064,6.0,-0.312484472990036,0.0,2.0,1.42923772335052,0.0,0.470588237047195,52.6,140.908645629883,2.0,11.8900003433228,4.0,-292.159973144531,5.07698106765747,0.320478707551956,8.0,1.31491219997406,20.777811050415,-19.5203895568848,0.549456655979156,28.0,0.0,13.5656108856201,0.0,10.5544385910034,3600.0400390625,8.48372745513916,124.0,16.3074645996094,6.11735105514526,690.0,657.866333007812,0.0,19.6782150268555,4.73459577560425,1364.02001953125,0.0,0.0,2.94688487052917,0.0536987781524658,38.0,0.0,47.289867401123,21.9320316314697,1.70861983299255,2.0,0.888888895511627,0.0,16.0,0.0,0.0,0.635919213294983,0.59382438659668,-0.770600020885468,0.0,6.43300000000001,0.0,0.0,2.0,112.554313659668,2.0,0.0448895953595638,0.0,0.0,6.0,0.0,2388.0,26.0357142857143,0.0,-233.370101928711,15.7889273356401,0.0,-15.592399597168,26.0357151031494,0.0,10.0535395597858,6.0,0.0277777779847383,15.7889270782471,56.3746757507324,4.0,0.0277777779847383,10.053539276123,18.1681632995605,10.9991140365601,70.7861328125,0.0,0.0,5.80735492706299,0.185662925243378,0.0705764144659042,12.0,7.57551145553589,0.0,0.823594093322754,5.35370397567749,31.0978755950928,1.70763981342316,3.17791032791138,29.9925518035889,2.0,0.027457082644105,2.07339024543762,0.0,37.5414886474609,2.93108129501343,28.0,1.06930863857269,0.0,42.6492881774902,742.400329589844,0.544508993625641,4.20715475082397,0.457961708307266,43.9776573181152,1593.48608398438,0.0,8.30852031707764,5.50676584243774,0.141805157065392,1729.32397460938,0.0,0.0,1.15181839466095,3.53208184242249,0.929423570632935,2116.28857421875,0.0,0.0,0.0,4.0,2239.41625976562,66.0,0.248005643486977,52.5999984741211,124.0,399.522155761719,0.0,4.0,516.957702636719,2128.32373046875,3.66000008583069,0.200000002980232,0.0,0.0,0.0,1656.18005371094,170.010711669922,0.0,0.544975399971008,0.0,41.4524230957031,0.176405936479568,0.0,0.0,-0.3643958568573,0.0,0.0,-0.365760058164597,0.0,0.94630342721939,0.0833333358168602,0.196051120758057,-0.0244379080832005,0.096225045621395,-0.035453774034977,0.0,4.0,-0.322182655334473,12.0,0.0,0.0,28.0,0.133787423372269,4.0,0.0,0.0,525.487182617188,1089.54516601562,28.0,17.5187587738037,352.259990692139,0.150228843092918,7.0,0.0,5.52421092987061,0.0,0.0,0.571428571428571,0.0,106.09700012207,16.0,1.59775233268738,0.200000002980232
-InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,10.0,0.0,0.0,6.45510816574097,4.0,0.0,2.12689542770386,83.921,3.32200002670288,11.6584033966064,0.0,0.402203470468521,5.0,0.0,1.0,0.0,2.0,0.531385064125061,5.68979549407959,0.0,0.0,0.0,1.0,0.426041543483734,6.0,1.0,0.0,5.0,1.0,78.9183349609375,2.60053944587708,12.0611057281494,4.22801399230957,6.0,-0.366027414798737,0.0,0.0,5.40672016143799,0.0,0.5,37.95,344.965484619141,4.0,11.9974021911621,5.0,-661.229858398438,4.25599956512451,0.116031795740128,3.0,1.34248542785645,17.1983070373535,-52.6464881896973,0.408896803855896,23.0,0.0,10.8070793151855,0.0,10.2264137268066,1015.08001708984,7.65910482406616,118.0,5.82961845397949,6.82029151916504,355.0,276.939788818359,0.0,14.4412622451782,5.29377841949463,530.838195800781,0.0,1.47584855556488,3.83800935745239,0.156339839100838,38.0,1.0,26.2731056213379,14.4184465408325,2.57373046875,2.0,1.0,0.0,9.0,0.0,3.0,1.16459262371063,12.3868799209595,3.51950001716614,0.0155869917944074,5.45548,0.0,1.0,1.0,214.535873413086,0.0,0.332788020372391,0.0,0.0,3.0,0.00402454426512122,1087.0,19.3263888888889,0.0,-411.222351074219,7.92,0.0496903993189335,-32.7411308288574,19.3263893127441,0.0,4.15879017013232,11.0,0.235039800405502,7.92000007629395,62.5569648742676,4.0,0.4352146089077,4.15879011154175,14.5674390792847,8.29586887359619,46.3048934936523,0.0,0.0,5.52356195449829,0.355617761611938,0.100589208304882,6.0,6.71203279495239,0.0,0.445308655500412,5.16219615936279,79.9714202880859,0.853567600250244,3.99592351913452,34.6786918640137,0.0,0.0231843125075102,2.63785648345947,1.0,58.1767959594727,4.20538949966431,24.0,1.59174394607544,0.0,71.5603637695312,559.348327636719,0.0,7.96086883544922,0.961963832378387,98.3399963378906,1613.55224609375,0.0,1.43458831310272,11.6233434677124,0.211624026298523,1932.22741699219,1.0,0.0,2.49331903457642,0.993219435214996,0.899410784244537,2821.77661132812,0.288675129413605,0.16666667163372,0.0,2.0,2941.099609375,38.0,0.608359217643738,,118.0,96.171241760254,0.0,3.0,-68.0256881713867,2770.91625976562,2.23000001907349,0.0,0.096225045621395,0.0,0.0,1192.06811523438,41.516845703125,0.0,0.698850095272064,0.0,67.0649337768555,0.55469137430191,0.0641500279307365,0.0,-0.356642156839371,0.0,0.0,-1.063232421875,0.0,0.734151124954224,0.30731725692749,0.0519969090819359,-0.0846535488963127,0.665651738643646,0.0612847097218037,0.0,1.0,-0.257325053215027,0.0,0.0,0.0,24.0,0.0,3.0,1.0,0.0,172.230331420898,330.131103515625,24.0,8.96690845489502,396.528990745544,0.190919011831284,2.0,0.0,4.14593553543091,1.0,0.0,0.208333333333333,0.25,88.2409973144531,5.0,1.82267308235168,0.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,3.0,0.0,0.0,0.0,7.0,0.0,1.0,27.4046,0.801999986171722,3.37932944297791,0.0,0.490236908197403,3.0,0.0,1.0,0.0,0.0,0.380525767803192,1.7031444311142,9.80192089080811,0.0,0.0,0.0,0.343333184719086,0.0,0.0,0.0,1.0,0.0,34.9710578918457,1.19230616092682,10.2115564346313,0.376418590545654,0.0,-0.36408331990242,0.0,0.0,0.0,0.0,0.333333343267441,40.46,219.428909301758,1.0,11.998706817627,0.0,-232.404937744141,5.02549982070923,0.127991646528244,0.0,1.47605288028717,6.07735013961792,-36.63818359375,0.605290174484253,7.0,0.0,2.94337558746338,0.0,3.52072596549988,39.0499992370605,1.73205077648163,30.0,0.0,0.0,29.0,79.8240432739258,0.0,0.0,0.0,84.5444717407227,2.0,0.0,0.0,0.201279059052467,6.0,0.0,4.53962087631226,14.6837997436523,0.0,0.0,0.5,0.0,2.0,0.0,0.0,1.90012776851654,0.809640049934387,0.89980000257492,0.420848786830902,1.5911,0.0,0.0,0.0,65.6647491455078,0.0,0.222692251205444,0.0,0.0,2.0,0.0841697603464127,42.0,7.0,0.0,-69.5478668212891,1.85185185185185,0.0,-10.9640846252441,7.0,0.0,2.66666666666667,0.0,0.0,1.85185182094574,108.154846191406,0.0,0.0,2.66666674613953,5.37345790863037,2.5059130191803,13.664379119873,0.0,0.0,3.80735492706299,0.294732093811035,0.361416131258011,0.0,3.28422093391418,0.0,0.266744375228882,0.878310084342957,31.687198638916,0.282518416643143,0.0,12.5193958282471,0.0,0.0490681864321232,0.0,0.0,39.4321250915527,2.5980761051178,6.0,0.0,2.0,23.5919132232666,191.098114013672,0.0,0.577350258827209,0.0,0.0,353.738128662109,0.0,0.0,0.0,0.298995167016983,365.384185791016,0.0,0.0,1.65470051765442,0.0,0.638583838939667,425.074951171875,0.288675129413605,0.0,0.0,2.0,205.307388305664,10.0,0.866025388240814,40.4599990844727,30.0,8.06540107727051,0.0,2.0,-139.604873657227,0.0,1.12999999523163,0.0,0.288675129413605,0.0,0.0,316.949401855469,3.53225040435791,0.0,0.341715097427368,2.0,51.3219833374023,0.733255624771118,0.0,0.0,-0.120417557656765,2.0,0.0,-0.776617050170898,0.0,0.691291034221649,0.0,-0.170003339648247,-0.12243214994669,0.0,0.119563356041908,0.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,23.887580871582,25.3001823425293,6.0,4.39417028427124,162.378995895386,0.342811048030853,2.0,0.0,0.99599677324295,3.0,0.0,0.166666666666667,0.0,29.2457008361816,1.0,0.680188238620758,0.5
-InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,14.0,1.04004192352295,0.0,4.09288930892944,7.0,2.0,0.0,93.1855,1.52100002765656,17.4556312561035,0.0,0.511266827583313,1.0,1.0,0.0,0.0,2.0,0.379908531904221,11.2879772186279,2.54599690437317,0.0,2.0,0.0,0.288612395524979,6.0,0.0,3.0,7.0,0.0,34.9693794250488,1.30600559711456,12.0297594070435,1.75068759918213,6.0,-0.352581053972244,0.0,2.0,1.84213149547577,0.0,0.5,147.5,289.546936035156,2.0,11.9985179901123,6.0,-825.15478515625,4.86064481735229,0.235000133514404,0.0,1.47466480731964,19.1564903259277,-57.4103775024414,0.583489537239075,26.0,0.0,12.3517036437988,0.0,11.2794151306152,1559.11999511719,8.16700267791748,128.0,5.75777912139893,7.1740927696228,571.0,425.238708496094,0.0,7.11354064941406,5.00403213500977,1211.85107421875,4.0,0.0,3.33839631080627,0.0872262194752693,38.0,0.0,37.2121391296387,39.9215698242188,2.00412178039551,2.0,1.0,0.0,13.0,0.0,0.0,0.78316992521286,0.00853776000440121,0.092399999499321,0.0323152802884579,2.0237,0.0,0.0,2.0,206.964004516602,0.0,0.0960598140954971,1.0,0.0,4.0,0.00932861771434546,1797.0,22.2908093278464,0.0,-589.808837890625,10.518626734843,0.0,-41.0361137390137,22.2908096313477,0.0,6.84297520661157,12.0,0.0486111119389534,10.518627166748,164.052490234375,4.0,0.07408207654953,6.84297513961792,15.3539524078369,8.92169284820557,52.565860748291,0.0,0.0,5.70043992996216,0.266106933355331,0.229512840509415,17.0,6.36542463302612,0.0,0.594917774200439,4.01658630371094,45.5127906799316,1.69540476799011,2.71217250823975,41.0039138793945,2.0,0.0558511056005955,1.7058641910553,0.0,52.375301361084,3.77863430976868,27.0,0.910924196243286,1.0,57.1450538635254,550.733154296875,0.200000002980232,6.91750574111938,0.483398526906967,58.1687660217285,1770.25183105469,3.63872194290161,1.09624147415161,8.6490707397461,0.101201929152012,2013.91296386719,0.0,0.0,2.3205931186676,2.71335864067078,0.770487189292908,2744.28588867188,0.20412415266037,0.0,0.0,9.0,2763.7626953125,46.0,0.343443363904953,,128.0,173.982971191406,0.0,9.0,135.691772460938,2654.77221679688,1.67999994754791,0.100000001490116,0.0833333358168602,0.0,0.0,2037.005859375,76.6928558349609,0.0,0.883558392524719,2.0,97.3319473266602,0.405082195997238,0.0,0.0,-0.67130446434021,2.0,0.0,-1.1544086933136,0.0,0.901038706302643,0.151374712586403,0.523445844650269,-0.080318309366703,0.264858663082123,-0.682976067066193,0.0,2.0,0.774102389812469,0.0,1.0,0.0,27.0,0.22382640838623,9.0,1.0,0.0,303.954528808594,866.213745117188,27.0,28.5353660583496,385.703993797302,0.123650789260864,2.0,0.0,4.64506435394287,1.0,0.0,0.259259259259259,0.0,96.6485977172852,7.0,1.5225887298584,0.94494080543518
-InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,16.0,0.0,0.0,1.28489828109741,5.0,0.0,0.0,88.3976,0.96100002527237,18.9634475708008,0.0,0.501541078090668,1.0,0.0,0.0,0.0,7.0,0.423179656267166,13.1739597320557,0.329721748828888,0.0,0.0,1.0,0.162825703620911,12.0,0.0,0.0,6.0,0.0,18.9984073638916,1.15266513824463,9.46218776702881,1.40609633922577,12.0,-0.30075791478157,0.0,1.0,1.45897471904755,0.0,0.5,37.64,210.235198974609,0.0,11.8500003814697,9.0,-338.636505126953,4.00921106338501,0.271027058362961,2.0,1.47279965877533,16.777811050415,-29.2903995513916,0.548078954219818,24.0,0.0,11.7203464508057,0.0,10.1070346832275,1752.05004882812,8.34499740600586,120.0,21.8486289978027,6.37298536300659,638.0,472.086791992188,0.333333343267441,13.3651676177979,5.10615491867065,760.414123535156,0.0,0.0,3.22738575935364,0.0561209619045258,33.0,0.0,31.4915542602539,26.6641082763672,2.10308742523193,3.0,1.0,0.0,15.0,0.0,1.0,0.546148478984833,0.00270400010049343,-0.0520000010728836,0.0,3.2229,0.0,0.0,0.0,143.448104858398,2.0,0.0529237762093544,1.0,0.0,5.0,0.0,1669.0,18.7810650887574,0.0,-231.059127807617,9.62975778546713,0.0,-19.9854850769043,18.7810649871826,0.0,5.76190476190476,12.0,0.102622978389263,9.62975788116455,101.108383178711,8.0,0.0958543494343758,5.7619047164917,13.696403503418,8.39325332641602,52.7684478759766,0.0,0.0,5.58496236801147,0.249176293611526,0.148182794451714,8.0,6.05024814605713,0.0,0.691882729530334,4.38994264602661,27.3564777374268,1.1144505739212,2.9847207069397,28.2433586120605,1.0,0.0390784814953804,2.08001637458801,0.0,37.5172233581543,2.80429005622864,26.0,1.14152884483337,0.0,36.5169448852539,581.213623046875,0.0,3.71874499320984,0.729446649551392,28.5751724243164,1432.98376464844,0.0,0.0,4.52124500274658,0.10095376521349,1618.84606933594,2.0,0.63245552778244,1.22850155830383,0.0,0.851817190647125,2092.19262695312,0.0,0.0,0.0,3.0,2001.04028320312,46.0,0.201184466481209,,120.0,166.512298583984,0.0,3.0,261.851593017578,1573.30212402344,3.0,0.0,0.0,0.0,0.0,1099.05065917969,81.29931640625,0.0,0.433755367994308,1.0,55.9545097351074,0.308117270469666,0.0,0.0,-0.216624513268471,1.0,0.0,-0.496300131082535,0.0,0.789559662342072,0.268728733062744,-0.0241902191191912,-0.0429275333881378,0.297409504652023,0.0597036592662334,0.0,0.0,-0.114233329892159,0.0,0.0,0.0,26.0,1.97476267814636,4.0,2.0,1.0,322.115203857422,518.847290039062,26.0,18.1935081481934,305.226992607117,0.186584338545799,4.0,0.0,4.72524166107178,0.0,0.0,0.230769230769231,0.0,97.663200378418,6.0,1.06424701213837,0.0
-InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,10.0,0.825481832027435,0.0,0.333333343267441,9.0,0.0,0.0,73.655,4.32600021362305,14.9082880020142,0.0,0.45497328042984,0.0,0.0,0.0,0.0,2.0,0.162742510437965,11.2628593444824,1.96215760707855,0.0,0.0,0.0,,6.0,0.0,0.0,7.0,0.0,,1.58301293849945,,2.44412589073181,6.0,,0.0,2.0,1.97632420063019,0.0,0.5,115.41,180.360046386719,0.0,,6.0,-241.426300048828,,0.316607266664505,0.0,1.1230651140213,13.5960121154785,-21.7265586853027,0.505349338054657,18.0,0.0,8.50414943695068,1.0,7.53960704803467,718.080017089844,5.32280158996582,84.0,4.34811925888062,4.29217720031738,274.0,352.779632568359,0.0,5.46568870544434,2.67718195915222,472.2236328125,0.0,0.0,1.81209897994995,0.0338186472654343,24.0,0.0,28.6488971710205,15.1287889480591,1.07488453388214,2.0,1.0,0.0,9.0,1.0,0.0,1.09271574020386,2.12926459312439,1.4592000246048,0.111803397536278,4.4449,0.0,0.0,3.0,96.1571044921875,0.0,0.0124225998297334,0.0,0.0,4.0,0.0,661.0,16.0555555555556,0.0,-128.713943481445,7.55555555555556,0.0,-11.583291053772,16.0555553436279,0.0,5.26748971193416,6.0,0.0277777779847383,7.55555534362793,29.1946811676025,4.0,0.0237628296017647,5.26748991012573,11.7784557342529,7.89214563369751,38.5751037597656,0.0,0.0,5.16992521286011,0.210704997181892,0.0547599084675312,14.0,6.06010055541992,0.0,0.66170209646225,4.27851963043213,34.0105018615723,0.88574093580246,3.24698185920715,33.4600944519043,0.0,0.0283767823129892,1.36853063106537,0.0,41.8285140991211,2.77902126312256,18.0,0.787162601947784,0.0,39.6421890258789,503.945007324219,0.16666667163372,4.1072244644165,0.433078467845917,37.3202018737793,819.64208984375,0.0,2.63999533653259,4.10325860977173,0.22258223593235,910.014831542969,0.0,0.0,1.63090085983276,0.63245552778244,0.945240080356598,1175.302734375,0.176776692271233,0.0,0.0,6.0,1146.54284667969,32.0,0.16666667163372,103.730003356934,84.0,75.3875350952148,1.0,4.0,172.419586181641,1010.36560058594,1.67999994754791,1.5,0.0,0.0,0.0,713.649963378906,42.6417007446289,0.0,0.454891264438629,0.0,36.8553504943848,0.338297933340073,0.0,0.0,-0.347947120666504,0.0,1.0,-0.452838718891144,0.0,0.88973879814148,0.0833333358168602,0.308358460664749,-0.0407520942389965,0.107038088142872,-0.193633466959,0.0,2.0,-0.044901080429554,0.0,0.0,0.0,18.0,0.286105901002884,2.0,0.0,0.0,188.080825805664,251.761169433594,18.0,8.06575775146484,277.152997016907,0.230430543422699,2.0,0.0,3.14125061035156,0.0,0.0,0.388888888888889,0.0,41.8664016723633,7.0,0.504178106784821,0.5
-InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,13.0,0.5,0.0,13.4611682891846,7.0,0.0,4.34648895263672,81.559,4.20900011062622,16.6683883666992,0.0,0.379005551338196,8.0,0.0,2.0,0.0,1.0,0.449139684438705,12.2385768890381,0.877842545509338,0.0,0.0,2.0,0.432584583759308,6.0,2.0,0.0,6.0,0.0,34.9688529968262,2.95671677589417,10.0097398757935,2.85223865509033,6.0,-0.310498237609863,1.0,1.0,3.14197707176208,0.0,0.461538463830948,26.3,302.020751953125,2.0,11.9973917007446,6.0,-672.097534179688,3.81365442276001,0.300679087638855,0.0,1.33105564117432,20.8948230743408,-53.0086936950684,0.502910375595093,27.0,0.0,12.2071371078491,0.0,12.9704914093018,1062.09997558594,10.2948322296143,146.0,0.200000002980232,6.66667222976685,566.0,314.881713867188,0.0,6.09323167800903,4.7119140625,700.717407226562,0.0,1.22957634925842,3.28653883934021,0.0703842416405678,45.0,0.0,27.0198974609375,17.0800151824951,1.83006012439728,6.0,0.857142865657806,0.0,12.0,0.0,7.0,1.83852887153625,14.3421268463135,3.78710007667542,0.180165395140648,5.5518,0.0,0.0,1.0,186.317352294922,1.0,0.362099081277847,0.0,0.16666667163372,5.0,0.105062037706375,1966.0,23.280612244898,0.512891709804535,-414.618621826172,8.02469135802469,0.407229274511337,-32.7011947631836,23.2806129455566,0.0,4.30221200804367,6.0,0.510164797306061,8.02469158172607,148.445159912109,0.0,0.567346453666687,4.6094183921814,15.0352993011475,8.0116662979126,46.938102722168,0.0,0.0,5.75488758087158,0.195376977324486,0.240629851818085,6.0,7.21157789230347,0.0,0.51042377948761,4.86746454238892,46.7760009765625,1.13586413860321,2.70314836502075,35.0205078125,2.0,0.0276867356151342,1.76588320732117,0.0,58.5799865722656,8.00644397735596,28.0,0.955172955989838,0.0,72.014289855957,468.457305908203,0.512992799282074,9.74153327941895,0.407919257879257,56.5101928710938,1342.4404296875,0.0,1.26753270626068,12.9002256393433,0.194359228014946,1614.43933105469,0.0,0.0,4.02894496917725,6.60259008407593,0.759370148181915,2160.51586914062,0.455341815948486,1.60789358615875,0.0,2.0,2147.04028320312,41.0,1.49606931209564,26.2999992370605,146.0,121.46280670166,0.0,2.0,12.860936164856,1825.26159667969,2.23000001907349,0.0,0.340206921100616,0.16666667163372,0.0,1372.81494140625,58.035228729248,0.547409534454346,0.867011725902557,0.0,70.0887069702148,0.489576190710068,0.496193736791611,0.25,-0.373398035764694,0.0,0.0,-1.08947122097015,1.0,0.741801738739014,0.94334763288498,0.00934505928307772,-0.0859271883964539,1.37877488136292,-0.103439927101135,0.0,3.0,0.0371392406523228,3.0,0.0,0.0,28.0,0.0,2.0,0.0,0.0,194.25129699707,432.274291992188,28.0,10.5367040634155,404.623987197876,0.139476701617241,3.0,0.0,3.25661945343018,1.0,0.0,0.214285714285714,0.0,88.0281982421875,6.0,1.17319190502167,0.0
-InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,7.0,0.0,0.0,11.302638053894,2.0,0.0,0.0,66.215,1.21099996566772,10.1061573028564,0.0,0.565561592578888,1.0,0.0,0.0,0.0,3.0,0.31236743927002,5.02785587310791,5.10576200485229,0.0,0.0,2.0,0.290326505899429,6.0,1.0,0.0,1.0,0.0,18.9984073638916,1.73547291755676,10.7771081924438,2.52521157264709,6.0,-0.350564539432526,0.0,2.0,3.61139154434204,0.0,0.428571432828903,62.13,188.863983154297,2.0,11.9961957931519,5.0,-289.793853759766,4.42281818389893,0.123128153383732,3.0,1.36120164394379,13.7316865921021,-40.3439102172852,0.483272552490234,19.0,0.0,8.98607063293457,0.0,8.79903984069824,883.049987792969,7.38778877258301,106.0,3.41702961921692,6.46965074539185,240.0,276.330596923828,0.0,15.299859046936,5.68020391464233,424.003082275391,1.0,0.0,4.28028917312622,0.0746886357665062,36.0,0.0,20.4038982391357,16.6515274047852,3.12058901786804,4.0,0.75,0.0,6.0,0.0,1.0,0.780680179595947,0.139128997921944,-0.372999995946884,0.0,1.0113,0.0,0.0,0.0,87.8584976196289,1.0,0.18280827999115,0.0,0.0,2.0,0.0,600.0,13.9591836734694,0.0,-134.810531616211,5.080078125,0.0,-18.7677688598633,13.9591836929321,0.0,2.27555555555556,11.0,0.0759299695491791,5.080078125,176.519775390625,2.0,0.190698266029358,2.27555561065674,10.5196094512939,6.34832191467285,38.0381011962891,1.0,0.0,5.24792766571045,0.427807152271271,0.379453629255295,9.0,5.25621271133423,0.0,0.594010770320892,4.06366586685181,23.1854400634766,0.911453187465668,3.04266119003296,23.0766162872314,2.0,0.0357947573065758,2.40812182426453,0.0,36.0973320007324,4.05813121795654,21.0,1.54974961280823,1.0,40.6512336730957,288.6748046875,0.0,6.79073429107666,0.96431452035904,39.4492454528809,1298.21545410156,0.0,1.47342324256897,10.9176359176636,0.176460385322571,1596.94848632812,1.0,0.0,1.73618686199188,2.21649074554443,0.620546340942383,2410.76220703125,0.0,0.0,0.0,2.0,2585.56689453125,33.0,0.53572005033493,,106.0,55.3106307983398,0.0,4.0,87.4666213989258,2085.69165039062,2.45000004768372,0.0,0.0,0.0,0.0,713.796936035156,28.7964019775391,0.0,0.480063945055008,0.0,56.9954376220703,0.405989199876785,0.0,0.0,-0.136390775442123,1.0,0.0,-0.622951924800873,0.0,0.623101592063904,0.156472027301788,-0.0201221220195293,-0.0867248103022575,0.481190651655197,-0.324326545000076,0.0,1.0,0.262444376945496,0.0,0.0,0.0,21.0,0.432856410741806,4.0,2.0,0.0,128.547500610352,197.243927001953,21.0,7.74619960784912,249.155993461609,0.215743079781532,0.0,0.0,4.323486328125,0.0,0.0,0.0476190476190476,0.0,68.841796875,1.0,0.754815101623535,0.94494080543518
-InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,8.0,0.0,0.0,5.9572377204895,3.0,1.0,2.70160007476807,61.8141,0.982999980449677,12.399863243103,0.0,0.426661133766174,0.0,0.0,1.0,0.0,0.0,0.286656320095062,8.49334526062012,5.24872779846191,0.0,0.0,1.0,0.363656044006348,6.0,2.0,1.0,3.0,0.0,16.0061454772949,2.35481786727905,10.6894779205322,2.13377785682678,6.0,-0.330944091081619,0.0,2.0,1.98741912841797,0.0,0.5,94.48,190.521865844727,1.0,11.9885129928589,3.0,-348.504974365234,4.41109037399292,0.263716101646423,0.0,1.29299008846283,14.2067422866821,-38.4441833496094,0.579672574996948,19.0,0.0,8.85889625549316,0.0,8.61765575408936,883.059997558594,7.13969039916992,100.0,2.38110160827637,5.30495119094849,251.0,314.563171386719,0.0,5.42803478240967,3.89153861999512,575.40283203125,2.0,0.56462162733078,2.53646850585938,0.0919344052672386,32.0,0.0,21.6141052246094,18.6353588104248,1.77448058128357,2.0,1.0,0.0,7.0,0.0,0.0,1.04977834224701,0.367599695920944,-0.606299996376038,0.0721687823534012,-0.499399999999999,0.0,0.0,0.0,96.2297439575195,4.0,0.465007752180099,1.0,0.0,3.0,0.0853449404239655,661.0,15.39,0.0,-176.024658203125,5.78,0.0279508493840694,-19.4175815582275,15.3900003433228,0.0,2.88,6.0,0.0909911692142487,5.78000020980835,142.2587890625,3.0,0.128915131092072,2.88000011444092,10.9675388336182,5.95959186553955,38.5878944396973,1.0,0.0,5.24792766571045,0.223110795021057,0.281653165817261,14.0,4.95233535766602,0.0,0.622792482376099,3.45281791687012,22.4033718109131,1.13921976089478,1.81507468223572,21.99338722229,3.0,0.0368954874575138,1.07149112224579,0.0,34.1798667907715,5.18725872039795,20.0,0.590678095817566,1.0,36.9275665283203,362.826232910156,1.14471423625946,6.9371132850647,0.330229431390762,32.0934295654297,1185.62878417969,1.14471423625946,1.29161906242371,8.52343082427979,0.160100445151329,1404.53869628906,0.0,0.0,1.95773088932037,5.03355169296265,0.718346834182739,2047.37646484375,0.117851130664349,1.88988161087036,0.0,5.0,1982.95483398438,34.0,1.09384369850159,,100.0,75.5192642211914,0.0,6.0,124.041282653809,1575.23657226562,2.23000001907349,0.0,0.201184466481209,0.0,0.0,923.907836914062,36.3331909179688,0.0,0.539413750171661,1.0,57.0795402526855,0.377207517623901,0.0833333358168602,0.0,-0.28415858745575,2.0,0.0,-0.689992725849152,0.0,0.845071732997894,0.346225053071976,0.011766810901463,-0.0761142820119858,0.557809770107269,0.0456334538757801,0.0,3.0,-0.185609415173531,2.0,0.0,0.0,20.0,0.755241453647614,6.0,2.0,1.0,158.881134033203,290.627380371094,20.0,9.4124402999878,246.160994529724,0.179108411073685,3.0,0.0,2.7665433883667,0.0,0.0,0.15,0.0,69.1834030151367,3.0,1.13997399806976,0.650697648525238
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,6.0,0.0,0.0,3.53277564048767,0.0,1.0,0.0,53.107,-0.5,8.05389881134033,0.0,0.493058532476425,0.0,0.0,0.0,0.0,1.0,0.28878390789032,5.08640432357788,1.28590226173401,0.0,0.0,1.0,,0.0,0.0,1.0,0.0,0.0,,1.27638912200928,,2.11804819107056,0.0,,0.0,0.0,2.40331554412842,0.0,0.5,58.43,154.078231811523,0.0,,5.0,-134.073623657227,,0.223659232258797,0.0,1.29449212551117,8.83649921417236,-15.1269693374634,0.512649595737457,13.0,0.0,6.36017322540283,0.0,5.83615779876709,420.040008544922,5.25353574752808,74.0,2.57512259483337,4.85184049606323,134.0,212.963958740234,0.0,6.87156677246094,3.55030250549316,185.31396484375,1.0,0.0,2.51580548286438,0.0244471468031406,19.0,0.0,14.7588634490967,13.9894304275513,1.70147168636322,0.0,1.0,0.0,5.0,0.0,0.0,0.564040184020996,0.161684408783913,-0.402099996805191,0.0,2.2524,0.0,0.0,0.0,56.5532112121582,0.0,0.123296104371548,0.0,0.0,1.0,0.0,213.0,8.32,0.0,-49.2106742858887,3.0,0.0942852050065994,-5.55223608016968,8.31999969482422,0.0,1.171875,14.0,0.21249720454216,3.0,5.44869995117188,0.0,0.33001434803009,1.171875,7.87578678131104,4.85597991943359,28.0411376953125,0.0,0.0,4.70043992996216,0.344007223844528,0.0148448869585991,11.0,4.0163311958313,0.0,0.580216526985168,3.16962599754333,20.2077178955078,0.504884660243988,2.59290361404419,19.5304851531982,1.0,0.038113959133625,1.63940167427063,0.0,30.9512157440186,2.20885157585144,15.0,0.989389538764954,0.0,27.1199321746826,361.593475341797,0.0,4.15471124649048,0.54214209318161,18.1704959869385,1058.34155273438,1.0,1.27788615226746,5.49978685379028,0.192812129855156,1292.60656738281,1.0,1.0,0.816229462623596,1.80720400810242,0.98515510559082,1908.05334472656,0.0,0.0,0.0,2.0,1534.40808105469,22.0,0.247525274753571,,74.0,26.4680099487305,0.0,4.0,58.8857192993164,976.58837890625,2.00999999046326,0.0,0.0,0.0,0.0,319.387603759766,15.6393918991089,0.0,0.145797193050385,0.0,29.1163997650146,0.419783443212509,0.196418553590775,0.0,-0.120427832007408,0.0,0.0,-0.365281224250793,3.0,0.855962336063385,0.431443691253662,0.0696611776947975,-0.0412131622433662,0.739593327045441,-0.0235239528119564,0.0,1.0,0.00887194089591503,0.0,0.0,0.0,15.0,1.3764556646347,3.0,2.0,0.0,78.1667556762695,68.0180435180664,15.0,5.13471126556396,182.18699836731,0.236001685261726,0.0,0.0,2.7705991268158,0.0,0.0,0.0,0.0,32.0351982116699,0.0,0.196894854307175,0.0
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,4.0,1.0,0.0,0.0,6.0,0.0,0.0,21.6245,-0.741999983787537,,0.0,,0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,0.0,0.304945141077042,0.0,0.0,0.0,2.0,0.0,30.973762512207,0.20412415266037,3.81951498985291,0.102062076330185,0.0,-0.342266112565994,0.0,1.0,0.0,0.0,0.5,69.67,,0.0,11.9966878890991,0.0,,2.13974642753601,,0.0,,4.99156379699707,,,6.0,0.0,2.80806040763855,0.0,1.92166829109192,114.040000915527,1.39384686946869,20.0,0.0,0.288675129413605,29.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,4.0,0.0,19.9224491119385,,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.102062076330185,0.060565210878849,0.24609999358654,0.0,0.9366,0.0,0.0,2.0,,0.0,0.0,0.0,0.0,0.0,0.0,31.0,6.0,0.0,,3.2,0.0,,6.0,0.0,3.0,0.0,0.0,3.20000004768372,,0.0,0.0,3.0,4.72474479675293,2.65361380577087,14.2235507965088,0.0,0.0,3.58496260643005,,,4.0,1.97474491596222,0.0,,1.0,13.9738206863403,,0.25,12.9699382781982,0.0,,0.0,0.0,10.481086730957,0.577350258827209,5.0,0.0,0.0,5.32836771011353,,0.25,0.288675129413605,0.0,1.0,67.4340057373047,0.0,0.0,0.0,,58.8526954650879,0.0,0.0,0.288675129413605,0.0,,53.4732856750488,0.0,0.0,0.0,4.0,38.9932022094727,13.0,0.0,59.0,20.0,,0.0,3.0,,12.0569543838501,1.24000000953674,0.5,0.0,0.0,0.0,,,0.0,0.465965896844864,0.0,,,0.0,0.0,-0.445845037698746,0.0,0.0,,0.0,,0.0,0.371464520692825,,0.0,-0.193221598863602,0.0,2.0,0.0346191860735416,0.0,0.0,0.0,5.0,,3.0,0.0,0.0,,,5.0,,102.992999076843,,0.0,0.0,,0.0,0.0,0.4,0.0,15.5367002487183,2.0,,0.0
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,10.0,0.81649661064148,0.0,2.78208088874817,7.0,0.0,2.87174582481384,82.5358,1.82099997997284,12.5548868179321,0.0,0.494079977273941,2.0,0.0,1.0,0.0,1.0,0.435362339019775,6.39065361022949,3.96062254905701,0.0,0.0,2.0,0.30301359295845,12.0,1.0,0.0,5.0,0.0,34.969856262207,1.5047060251236,11.7646942138672,1.81020605564117,12.0,-0.371003687381744,0.0,1.0,2.07993912696838,0.0,0.5,46.53,290.854125976562,0.0,11.8500003814697,10.0,-468.561370849609,5.05576229095459,0.131762906908989,0.0,1.37396728992462,15.4578189849854,-37.6490516662598,0.444524973630905,21.0,0.0,9.97941780090332,0.0,8.96933937072754,876.049987792969,7.57453918457031,106.0,9.9319200515747,5.64626455307007,320.0,332.641174316406,0.0,15.5791988372803,4.34582042694092,535.879638671875,1.0,3.59239459037781,2.89583516120911,0.14651882648468,35.0,0.0,19.0188980102539,24.4235858917236,1.83991479873657,4.0,1.0,0.0,9.0,0.0,0.0,0.816502928733826,7.12569618225098,2.66939997673035,0.0279508493840694,3.7924,0.0,0.0,1.0,181.34619140625,1.0,0.145252838730812,0.0,0.0,2.0,0.0232923738658428,876.0,17.3553719008264,0.0,-292.145812988281,7.51300728407908,0.0,-23.4740085601807,17.3553714752197,0.0,3.85484830458061,12.0,0.0555555559694767,7.51300716400146,86.091567993164,8.0,0.0907718539237976,3.85484838485718,12.8574056625366,7.1542649269104,44.261100769043,0.0,0.0,5.39231729507446,0.34446394443512,0.138078927993774,6.0,5.31753778457642,0.0,0.533510327339172,3.59878826141357,38.7489128112793,0.859476625919342,2.27206492424011,27.2318420410156,1.0,0.0391720421612263,1.59427058696747,0.0,41.5739707946777,4.3791937828064,22.0,0.945567429065704,1.0,47.3447151184082,537.403747558594,0.0,6.63413238525391,0.489224970340729,41.5527610778809,1450.49975585938,0.0,1.70922160148621,9.03979682922363,0.188046604394913,1688.53015136719,0.0,0.0,1.66637456417084,0.91774445772171,0.861921072006226,2362.88891601562,0.096225045621395,0.25,0.0,3.0,2526.18823242188,35.0,0.733301997184753,46.5299987792969,106.0,110.744079589844,0.0,3.0,41.7870597839355,2229.13525390625,2.67000007629395,0.0,0.164266422390938,0.0,0.0,1004.44104003906,47.3488922119141,0.0,0.428665369749069,1.0,62.072639465332,0.466489672660828,0.0,0.0,-0.195726826786995,1.0,0.0,-0.75150740146637,0.0,0.655399203300476,0.16666667163372,-0.0870365798473358,-0.0603838600218296,0.25,0.123690098524094,0.0,1.0,0.0194542463868856,0.0,1.0,0.0,22.0,2.43649053573608,3.0,0.0,0.0,207.40022277832,334.118438720703,22.0,15.227991104126,311.078991889954,0.230252236127853,2.0,0.0,4.32470607757568,2.0,0.0,0.227272727272727,0.0,90.053596496582,5.0,1.83952724933624,0.333333343267441
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,7.0,0.0,0.0,2.38110160827637,0.0,,0.0,53.5428,2.57100009918213,9.5094861984253,,0.284387916326523,0.0,,0.0,0.0,0.0,0.275157243013382,6.95375537872314,10.4665689468384,0.0,0.0,2.0,0.0926062166690826,12.0,0.0,,1.0,,15.9949178695679,0.491756230592728,9.63482570648193,0.650328814983368,12.0,-0.359803706407547,0.0,,0.685604989528656,0.0,0.428571432828903,20.23,155.194702148438,0.0,11.8500003814697,10.0,-135.362182617188,5.38322877883911,0.298433035612106,0.0,1.10700452327728,9.09601211547852,-16.4558715820312,0.547459423542023,13.0,,6.37700986862183,,5.32368564605713,420.010009765625,4.43315410614014,64.0,12.4071960449219,3.60758376121521,151.0,269.400726318359,0.0,11.3998241424561,2.79330086708069,234.973678588867,1.0,0.0,1.37313032150269,0.111352153122425,17.0,,10.9320697784424,22.7374649047852,0.885919213294983,3.0,0.75,,6.0,,,0.220051839947701,3.43175625801086,1.85249996185303,0.0,3.0592,,0.0,,65.8949584960938,0.0,0.0426901616156101,0.0,0.0,0.0,0.0,240.0,9.55102040816327,0.0,-57.4741630554199,4.48148148148148,0.0,-6.98708820343018,9.55102062225342,,2.26843100189036,12.0,0.0598527938127518,4.48148155212402,62.5618324279785,9.0,0.0423489958047867,2.26843094825745,7.14336585998535,4.21164083480835,28.5899295806885,0.0,,4.70043992996216,0.15740379691124,0.147344574332237,13.0,2.88317441940308,,0.634488046169281,1.9888436794281,13.7744693756104,0.553406059741974,1.3354606628418,14.3320922851562,0.0,0.0535508915781975,0.861140131950378,0.0,18.6641845703125,1.44017744064331,14.0,0.345625728368759,,17.9962768554688,362.033599853516,0.0,2.34362530708313,0.18893301486969,13.9962759017944,761.106994628906,0.0,0.0,3.05891346931458,0.249726191163063,861.534057617188,,0.0,0.538451671600342,0.0,0.852655410766602,1113.91076660156,0.0,0.0,1.0,1.0,1015.08331298828,23.0,0.164266422390938,20.2299995422363,64.0,39.8880805969238,,1.0,114.206031799316,706.953125,2.67000007629395,0.0,0.0,0.0,0.0,370.335876464844,19.3569240570068,0.0,0.0548681356012821,1.0,39.1933364868164,0.365511953830719,0.0,0.0,-0.0177934914827347,1.0,0.0,-0.318802714347839,0.0,0.728019118309021,0.185395404696465,-0.00858548190444708,-0.0387565940618515,0.190371423959732,-0.00100874260533601,0.0,0.0,-4.63296273665037e-05,0.0,0.0,,14.0,9.28660869598389,0.0,0.0,,114.386322021484,99.7687530517578,14.0,9.65422344207764,160.130995750427,0.412481009960175,0.0,0.0,1.49682927131653,,0.0,0.0714285714285714,0.0,61.0769004821777,1.0,1.0589017868042,0.0
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,8.0,0.5,0.0,4.38093566894531,5.0,1.0,0.0,57.2688,2.53699994087219,10.2779769897461,0.0,0.412463217973709,0.0,0.0,0.0,0.0,0.0,0.371182292699814,6.38010597229004,9.25317859649658,0.0,0.0,3.0,0.283317714929581,6.0,0.0,0.0,2.0,0.0,15.9959211349487,1.13498711585999,8.96596717834473,1.19711399078369,6.0,-0.325478434562683,0.0,0.0,1.24140799045563,0.0,0.5,41.82,119.843193054199,0.0,11.8500003814697,3.0,-137.793594360352,4.705153465271,0.21556630730629,0.0,1.32356297969818,10.7151784896851,-21.3242340087891,0.539917469024658,14.0,0.0,6.54091262817383,0.0,5.9002366065979,659.030029296875,4.63799905776978,66.0,0.5,3.06608533859253,168.0,329.129150390625,0.0,5.60977554321289,2.04672574996948,378.426910400391,1.0,0.0,1.44879221916199,0.104002177715302,19.0,0.0,19.634105682373,18.0540714263916,0.734461724758148,4.0,1.0,0.0,7.0,0.0,0.0,0.522541344165802,6.40596103668213,2.53099989891052,0.0,2.5344,0.0,0.0,1.0,53.8062782287598,0.0,0.144337564706802,0.0,0.0,3.0,0.0,312.0,12.0714285714286,0.0,-61.8655166625977,5.18559556786704,0.0,-9.57399082183838,12.0714282989502,0.0,3.27272727272727,6.0,0.020833333954215,5.18559551239014,96.8827667236328,2.0,0.0710051730275154,3.27272725105286,8.95737648010254,4.45737600326538,32.0658950805664,0.0,0.0,4.80735492706299,0.275242745876312,0.215787827968597,10.0,3.29031252861023,0.0,0.733072221279144,2.30096840858459,15.9089260101318,0.842873573303223,1.20593225955963,15.3286466598511,1.0,0.0402119867503643,0.64602142572403,0.0,21.5455856323242,2.48169636726379,14.0,0.362743228673935,1.0,20.8266448974609,352.089569091797,1.22054314613342,3.17625427246094,0.143960177898407,15.9928302764893,748.925903320312,0.0,2.41710042953491,3.96793818473816,0.246369287371635,828.868041992188,0.0,0.0,1.156653881073,6.93853282928467,0.784212172031403,1095.64196777344,0.0,0.0,0.0,3.0,1026.84265136719,29.0,0.272165536880493,41.8199996948242,66.0,57.4638214111328,0.0,3.0,209.285949707031,695.541809082031,2.33999991416931,0.0,0.0,0.0,0.0,516.220520019531,27.8927707672119,0.0,0.2834792137146,1.0,39.378303527832,0.266927778720856,0.0,0.0,-0.261209905147552,1.0,0.0,-0.306908875703812,0.0,0.837504863739014,0.0555555559694767,0.193345576524734,-0.0474956519901752,0.205950379371643,-0.0716546773910522,0.0,4.0,-0.0173166077584028,0.0,1.0,0.0,14.0,1.10796141624451,2.0,0.0,0.0,147.769882202148,169.903213500977,14.0,8.10577869415283,178.125995635986,0.28302600979805,0.0,0.0,2.82893872261047,0.0,0.0,0.142857142857143,0.0,58.3736991882324,2.0,1.06893193721771,0.0
-InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,8.0,0.0,0.0,1.19055080413818,6.0,2.0,1.21644043922424,62.9998,2.59899997711182,12.9897012710571,0.0,0.428912609815598,0.0,0.0,1.0,0.0,0.0,0.416783839464188,9.3394889831543,5.63319969177246,0.0,0.0,0.0,,0.0,0.0,1.0,3.0,0.0,,2.49291849136353,,2.29290461540222,0.0,,1.0,0.0,2.24835228919983,0.0,0.5,89.85,98.936508178711,0.0,,0.0,-133.518630981445,,0.289243876934052,0.0,1.5611218214035,11.63782787323,-17.8754272460938,0.715425431728363,15.0,0.0,6.85839080810547,0.0,6.88073015213013,814.059997558594,4.98302030563354,74.0,0.0,3.11692237854004,182.0,373.882110595703,0.0,0.0,1.90789639949799,504.568328857422,2.0,0.0,1.49074363708496,0.105043761432171,20.0,0.0,24.8245182037354,19.618314743042,0.716743171215057,0.0,1.0,0.0,7.0,0.0,0.0,1.66592991352081,3.76592826843262,1.94060003757477,0.25,1.8156,0.0,0.0,0.0,46.7790260314941,1.0,0.494389832019806,1.0,0.0,3.0,0.136930644512177,375.0,13.0666666666667,0.0,-63.1300926208496,4.88842975206612,0.0612372420728207,-8.4518346786499,13.0666666030884,0.0,3.2256,5.0,0.0580047480762005,4.88842964172363,68.7734222412109,0.0,0.146628126502037,3.22560000419617,10.4608125686646,5.41081285476685,35.2774810791016,0.0,0.0,4.90689039230347,0.175964385271072,0.14545413851738,9.0,5.17838335037231,0.0,0.790751695632935,3.26831603050232,23.3421745300293,1.06714987754822,1.75066792964935,20.1949462890625,3.0,0.041492260992527,1.0059118270874,0.0,32.3356399536133,3.52830648422241,15.0,0.732898950576782,1.0,31.3670425415039,404.045196533203,2.21366882324219,4.06979179382324,0.205664664506912,23.5804290771484,1070.0537109375,1.10520946979523,0.0,4.62201547622681,0.163386583328247,1219.33142089844,1.0,1.31037068367004,2.10518193244934,4.44104909896851,0.854545891284943,1677.45690917969,0.288675129413605,2.45559310913086,0.0,5.0,1375.05322265625,32.0,0.665320515632629,,74.0,79.3280487060547,0.0,6.0,274.945617675781,1131.64526367188,1.78999996185303,0.0,0.144337564706802,0.0,0.0,638.0869140625,37.2099571228027,0.0,0.280997186899185,1.0,37.4937400817871,0.209248334169388,0.117851130664349,0.0,-0.249642416834831,1.0,0.0,-0.282388687133789,0.0,0.764812529087067,0.126966953277588,0.231188908219337,-0.0378060974180698,0.31812247633934,-0.175473555922508,0.0,5.0,0.048837698996067,0.0,1.0,0.0,15.0,3.95781803131104,5.0,1.0,0.0,176.778427124023,238.569305419922,15.0,9.27590465545654,212.192997932434,0.248495995998383,0.0,0.0,2.28572487831116,0.0,0.0,0.2,0.0,49.0110015869141,3.0,1.36448705196381,0.0
-InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,9.0,0.5,0.0,4.38093566894531,5.0,1.0,0.0,64.3128,2.20900011062622,11.7305250167847,0.0,0.396004736423492,0.0,0.0,0.0,0.0,0.0,0.392395466566086,7.93947744369507,8.85741901397705,0.0,0.0,2.0,0.283318549394608,6.0,0.0,0.0,3.0,0.0,31.972677230835,1.44158387184143,11.3436841964722,2.15218544006348,6.0,-0.325481832027435,0.0,0.0,1.83192503452301,0.0,0.444444447755814,67.12,158.217712402344,0.0,11.9984560012817,4.0,-187.229904174805,4.74230575561523,0.257616490125656,0.0,1.30975782871246,11.4222850799561,-24.3497085571289,0.521357655525208,15.0,0.0,7.07891750335693,0.0,6.1132230758667,690.039978027344,4.7760705947876,70.0,0.5,3.79110765457153,197.0,333.851776123047,0.0,5.60977554321289,2.12644124031067,395.069793701172,1.0,0.0,1.65587031841278,0.0933769270777702,21.0,0.0,21.9141044616699,18.400146484375,0.803497314453125,4.0,0.800000011920929,0.0,8.0,0.0,0.0,0.550634443759918,5.43216228485107,2.3306999206543,0.0,2.9479,0.0,0.0,1.0,77.8541030883789,0.0,0.176776692271233,0.0,0.0,2.0,0.0,380.0,13.0666666666667,0.0,-92.1301193237305,5.915,0.0,-11.9817485809326,13.0666666030884,1.0,3.5,6.0,0.020833333954215,5.91499996185303,93.357925415039,2.0,0.0756873562932014,3.5,10.1821212768555,5.79449319839478,34.9658966064453,0.0,0.0,4.90689039230347,0.229801073670387,0.189725086092949,10.0,4.01505756378174,0.0,0.678464710712433,3.09059166908264,23.036678314209,0.802873969078064,2.20429730415344,19.6682167053223,1.0,0.0373933911323547,0.854770064353943,0.0,25.8851547241211,2.28725790977478,15.0,0.55296003818512,1.0,29.505786895752,398.711578369141,1.08738040924072,3.68419766426086,0.246362522244453,21.6626148223877,985.820251464844,0.0,2.24936532974243,3.985595703125,0.239376842975616,1092.86328125,0.0,0.0,1.10028660297394,6.31559371948242,0.81027489900589,1440.13098144531,0.0,0.0,0.0,4.0,1408.74438476562,30.0,0.19245009124279,67.120002746582,70.0,68.2254943847656,0.0,4.0,175.634078979492,1048.8349609375,2.23000001907349,0.0,0.0,0.0,0.0,582.299682617188,33.051685333252,0.0,0.299844205379486,1.0,42.7498550415039,0.321535289287567,0.0,0.0,-0.271539956331253,1.0,0.0,-0.380494832992554,0.0,0.779199957847595,0.0555555559694767,0.20555567741394,-0.0494842864573002,0.189678534865379,-0.0877036303281784,0.0,4.0,-0.0316442996263504,0.0,1.0,0.0,15.0,0.993706405162811,2.0,0.0,0.0,164.278274536133,194.401794433594,15.0,9.05415058135986,210.19299697876,0.274993181228638,0.0,0.0,2.69568729400635,0.0,0.0,0.2,0.0,66.9095993041992,3.0,1.09536039829254,0.0
-InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,12.0,0.31622776389122,0.0,7.90559387207031,10.0,1.0,2.04899430274963,108.7353,4.36899995803833,18.9982662200928,0.0,0.538664698600769,0.0,0.0,1.0,0.0,0.0,0.353660255670547,9.71753692626953,2.3401780128479,0.0,0.0,5.0,0.253821283578873,12.0,1.0,0.0,6.0,0.0,15.9969339370728,2.16961765289307,11.1556606292725,2.81161236763,12.0,-0.348608404397964,0.0,1.0,2.9533519744873,0.0,0.5,62.13,184.303146362305,0.0,11.8900003433228,7.0,-350.820587158203,5.01309537887573,0.133621990680695,0.0,1.32905459403992,20.353006362915,-22.7009048461914,0.436729609966278,27.0,0.0,12.5399312973022,0.0,12.3443546295166,2434.05004882812,9.11788082122803,138.0,3.43386721611023,7.56900882720947,520.0,558.051574707031,0.0,12.9147500991821,5.33018016815186,1062.24975585938,1.0,1.15010142326355,3.12817430496216,0.111900433897972,44.0,0.0,35.463794708252,24.9114589691162,2.18633794784546,6.0,1.0,0.0,11.0,0.0,0.0,1.98922491073608,12.7691879272461,3.57340002059937,0.223606795072556,4.7809,0.0,0.0,1.0,136.818313598633,2.0,0.255401641130447,0.0,0.0,6.0,0.0500000007450581,1818.0,23.280612244898,0.0,-260.433319091797,9.66686496133254,0.0,-16.852123260498,23.2806129455566,0.0,5.9904,12.0,0.0481125228106976,9.66686534881592,70.8631210327148,6.0,0.106045968830585,5.9903998374939,17.1222381591797,8.88699150085449,61.9962043762207,0.0,0.0,5.75488758087158,0.376603573560715,0.0954572260379791,19.0,7.72060489654541,0.0,0.751731693744659,4.23605346679688,30.0433826446533,1.43091940879822,2.94691467285156,30.1869125366211,2.0,0.0335573516786098,1.63872146606445,0.0,44.7647819519043,5.39512586593628,28.0,0.856932818889618,1.0,49.259334564209,671.491577148438,3.35238170623779,8.64449882507324,0.502073585987091,49.8128623962402,1854.10339355469,0.0,7.29578018188477,11.7879323959351,0.133283674716949,2143.13427734375,1.0,1.0,3.15124535560608,11.8224210739136,0.904542803764343,3001.64086914062,0.288675129413605,2.41319155693054,0.0,5.0,3127.96044921875,55.0,0.788837313652039,62.1300010681152,138.0,272.203430175781,0.0,5.0,373.748413085938,2953.65161132812,3.32999992370605,0.0,0.117851130664349,0.0,0.0,1413.0703125,105.396347045898,0.0,0.423524558544159,1.0,47.612361907959,0.248268306255341,0.0,0.0,-0.223879605531693,1.0,0.0,-0.472578108310699,0.0,0.804100275039673,0.136082768440247,-0.0263460818678141,-0.0305795911699533,0.330804079771042,0.110904671251774,0.0,7.0,-0.155965179204941,0.0,1.0,0.0,28.0,0.0251495502889156,4.0,0.0,0.0,414.272216796875,788.566101074219,28.0,18.4931392669678,340.252991676331,0.183012127876282,0.0,0.0,7.15481472015381,0.0,0.0,0.214285714285714,0.0,114.379302978516,6.0,2.12591433525085,0.200000002980232
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,5.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,36.9316,0.180000007152557,6.26672077178955,0.0,0.529183447360992,0.0,0.0,0.0,0.0,0.0,0.187377035617828,3.99398350715637,10.4308443069458,0.0,0.0,0.0,0.163956075906754,6.0,0.0,0.0,0.0,0.0,15.9949169158936,0.342518478631973,7.89214658737183,0.306271016597748,6.0,-0.358840972185135,0.0,0.0,0.298112750053406,0.0,0.400000005960464,72.27,108.563278198242,0.0,11.8500003814697,6.0,-114.643341064453,4.93480730056763,0.227999225258827,0.0,1.27219247817993,6.85337114334106,-24.1403923034668,0.555632054805756,9.0,0.0,4.19837713241577,0.0,3.87279200553894,217.029998779297,2.86036610603333,42.0,1.65096366405487,1.81676292419434,67.0,225.72981262207,0.0,5.85380077362061,1.33160018920898,238.37174987793,3.0,0.0,0.504473328590393,0.00728347897529602,10.0,0.0,7.42565584182739,23.9942665100098,0.0680413842201233,3.0,0.666666686534882,0.0,4.0,0.0,0.0,0.244108095765114,2.4121196269989,-1.55309998989105,0.0,0.5566,0.0,0.0,0.0,36.2919540405273,0.0,0.0215165745466948,0.0,0.0,0.0,0.0,84.0,7.11111111111111,0.0,-38.3244781494141,2.72222222222222,0.0,-8.06996631622314,7.11111116409302,0.0,1.70414201183432,6.0,0.0240562614053488,2.72222232818604,91.2339935302734,3.0,0.0385360643267632,1.70414197444916,4.83396482467651,2.53899097442627,18.8963432312012,0.0,0.0,4.16992521286011,0.355384230613708,0.272916167974472,9.0,1.81825315952301,0.0,0.675245225429535,1.05158722400665,10.4944448471069,0.713062167167664,0.572996973991394,9.66446208953857,0.0,0.0717761367559433,0.32458508014679,0.0,13.3289251327515,1.47827804088593,9.0,0.0909610167145729,1.0,11.8823909759521,243.059097290039,0.0,1.55802857875824,0.00621129991486669,5.02445030212402,417.245635986328,0.0,0.0,2.07593297958374,0.206305131316185,452.955139160156,0.0,0.0,0.760079681873322,0.0,0.727083802223206,567.394409179688,0.0,0.0,1.0,3.0,430.126800537109,17.0,0.16666667163372,72.2699966430664,42.0,15.8516464233398,0.0,3.0,117.166534423828,150.62841796875,1.78999996185303,0.0,0.0,0.0,2.0,353.015106201172,9.17892742156982,0.0,0.09298737347126,3.0,48.1346588134766,0.324754774570465,0.0,0.0,-0.0189520716667175,1.0,0.0,-0.342942595481873,0.0,0.669731736183167,0.0680413842201233,-0.0267242919653654,-0.0722132548689842,0.20412415266037,-0.000209629492019303,0.0,0.0,-0.0197017807513475,0.0,0.0,0.0,9.0,4.34026145935059,2.0,0.0,0.0,75.4599151611328,79.68603515625,9.0,8.02111721038818,116.078997612,0.339764535427094,0.0,0.25,2.22709369659424,0.0,0.0,0.0,0.0,39.6609001159668,0.0,0.0456435307860374,0.0
-InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,9.0,0.333333343267441,0.0,2.10257887840271,8.0,0.0,1.4622209072113,75.601,1.98199999332428,12.7125263214111,0.0,0.48150098323822,1.0,0.0,1.0,0.0,2.0,0.480038613080978,6.79527473449707,0.336160928010941,0.0,0.0,0.0,0.190073996782303,6.0,0.0,2.0,5.0,0.0,34.9688529968262,1.63339912891388,10.4659776687622,1.64580571651459,6.0,-0.318038731813431,1.0,1.0,1.83555817604065,0.0,0.444444447755814,57.01,208.139221191406,1.0,11.9943561553955,7.0,-364.375305175781,5.64551162719727,0.150900334119797,0.0,1.36885941028595,14.7507123947144,-27.5909824371338,0.407319813966751,20.0,0.0,9.3760290145874,0.0,9.22469139099121,1301.06005859375,6.75450992584229,102.0,4.35397911071777,4.782310962677,305.0,381.32568359375,0.0,8.45763683319092,3.61370658874512,667.561157226562,2.0,1.17203116416931,2.35476040840149,0.0961547121405602,27.0,0.0,27.1381397247314,20.955509185791,1.45804238319397,2.0,0.800000011920929,0.0,8.0,0.0,0.0,1.70994091033936,3.18479704856873,1.78460001945496,0.25,3.1243,0.0,0.0,1.0,122.690773010254,0.0,0.206168875098228,0.0,0.0,4.0,0.0589255653321743,802.0,16.3718820861678,0.0,-214.786468505859,6.84,0.0559016987681389,-16.263916015625,16.3718814849854,0.0,4.49632653061224,11.0,0.0600526407361031,6.84000015258789,49.3285102844238,4.0,0.072150856256485,4.4963264465332,12.6985683441162,6.92963314056396,45.0598602294922,0.0,0.0,5.32192802429199,0.369311511516571,0.0836835354566574,7.0,6.18760967254639,0.0,0.646901428699493,3.24919033050537,30.3416557312012,1.13248670101166,1.95267963409424,25.1389274597168,1.0,0.0355500504374504,1.24813079833984,0.0,37.5021171569824,3.81979632377625,21.0,0.681388914585114,0.0,35.7742614746094,540.136413574219,1.5,4.62952470779419,0.350694715976715,32.7127952575684,1274.09997558594,0.5,2.93766689300537,6.47435474395752,0.108415745198727,1454.19665527344,1.0,1.41421353816986,2.32824087142944,3.04879641532898,0.916316449642181,1977.39721679688,0.288675129413605,3.0,0.0,4.0,1799.701171875,40.0,0.636082768440247,,102.0,97.6580123901367,0.0,5.0,173.186477661133,1717.74694824219,2.33999991416931,0.0,0.16666667163372,0.0,0.0,1031.9365234375,45.9482269287109,0.0,0.467361837625504,0.0,48.5464935302734,0.353098571300507,0.144337564706802,0.0,-0.246836364269257,0.0,0.0,-0.618145883083344,0.0,0.704979479312897,0.16666667163372,-0.0536391399800777,-0.0468068271875381,0.249296993017197,0.114303968846798,0.0,3.0,-0.071491114795208,3.0,0.0,0.0,21.0,0.0,4.0,1.0,0.0,224.778121948242,393.50390625,21.0,12.3525371551514,277.625993728638,0.18159806728363,4.0,0.0,4.69488191604614,1.0,0.0,0.238095238095238,0.0,82.2531967163086,5.0,1.22236931324005,0.0
-InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,9.0,0.0,0.0,4.11402320861816,3.0,0.0,1.42066359519958,64.4482,2.31100010871887,11.5784959793091,0.0,0.524078190326691,5.0,0.0,1.0,0.0,2.0,0.279555708169937,8.25595951080322,7.19740343093872,0.0,0.0,1.0,0.416743874549866,6.0,1.0,0.0,3.0,0.0,34.970157623291,1.81168293952942,10.3352117538452,2.30941414833069,6.0,-0.277788400650024,0.0,1.0,2.41049361228943,0.0,0.444444447755814,20.31,327.545501708984,2.0,11.9985237121582,5.0,-493.0771484375,3.64433979988098,0.284781843423843,1.0,1.41496014595032,14.2067422866821,-53.7077178955078,0.611326217651367,19.0,0.0,8.84155368804932,0.0,8.77575302124023,558.070007324219,6.89256525039673,100.0,5.15518665313721,5.16132640838623,276.0,315.609680175781,0.0,11.1995935440063,3.91432476043701,475.109283447266,0.0,1.74020218849182,2.56596803665161,0.0505452789366245,30.0,0.0,18.31907081604,23.2651100158691,1.73054313659668,2.0,0.800000011920929,0.0,8.0,0.0,3.0,0.779419720172882,5.16607427597046,2.27290010452271,0.0134987309575081,3.5794,0.0,0.0,0.0,210.66259765625,1.0,0.209694892168045,0.0,0.0,3.0,0.00449957698583603,684.0,15.39,0.0,-317.125122070312,5.78,0.0527046285569668,-34.5423965454102,15.3900003433228,0.0,3.19113573407202,6.0,0.172675892710686,5.78000020980835,70.3584365844727,4.0,0.240140870213509,3.19113564491272,11.1354570388794,6.50082206726074,35.7209281921387,0.0,0.0,5.24792766571045,0.236412271857262,0.109395742416382,9.0,5.09187793731689,0.0,0.490720868110657,3.95567321777344,40.0660972595215,0.738716423511505,2.63085842132568,26.4794769287109,1.0,0.0361733995378017,1.58332753181458,0.0,43.6569976806641,4.40923833847046,20.0,0.923632979393005,0.0,48.1667518615723,572.796752929688,0.0,5.98170328140259,0.499780982732773,43.877857208252,1161.53796386719,0.0,0.0,7.72555923461914,0.276807904243469,1371.25012207031,1.0,0.0,2.36467933654785,0.0,0.890604257583618,1948.89733886719,0.288675129413605,0.0,0.0,2.0,1829.86791992188,29.0,0.786957681179047,,100.0,53.8370132446289,0.0,2.0,-11.9358434677124,1454.82495117188,2.00999999046326,0.0,0.144337564706802,0.0,0.0,968.186401367188,29.0327014923096,0.0,0.554324805736542,0.0,76.9728317260742,0.509279131889343,0.078567422926426,0.0,-0.29144275188446,0.0,0.0,-0.766653478145599,0.0,0.701494872570038,0.341384649276733,0.0519745349884033,-0.0835066288709641,0.521960139274597,-0.0421551801264286,0.0,0.0,-0.0978613793849945,0.0,0.0,0.0,20.0,0.0,2.0,1.0,0.0,202.985992431641,305.569000244141,20.0,14.9630756378174,302.037991523743,0.184472918510437,0.0,0.0,2.73729848861694,2.0,0.0,0.15,0.0,69.720703125,3.0,0.58523827791214,0.0
-InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,9.0,0.94494080543518,0.0,0.793700516223907,8.0,1.0,0.0,55.1572,-0.231000006198883,11.7700862884521,0.0,0.4975406229496,0.0,1.0,0.0,0.0,0.0,0.402063339948654,8.26880264282227,4.76572370529175,0.0,2.0,0.0,0.294693678617477,6.0,0.0,0.0,3.0,0.0,31.9720726013184,0.914551973342896,11.1460990905762,0.938388526439667,6.0,-0.324948310852051,0.0,2.0,0.918458342552185,0.0,0.444444447755814,110.36,199.263732910156,0.0,11.8500003814697,6.0,-321.393127441406,4.78882455825806,0.27689516544342,0.0,1.50091826915741,11.4746913909912,-36.0445671081543,0.6013143658638,15.0,0.0,6.95352554321289,0.0,6.66292095184326,415.070007324219,4.69251155853271,72.0,3.30192732810974,3.25066614151001,198.0,282.450622558594,0.0,5.78095483779907,2.24578189849854,455.565521240234,2.0,0.0,1.40729701519012,0.098631426692009,20.0,0.0,19.9840698242188,29.4999122619629,0.541233360767365,2.0,0.800000011920929,0.0,8.0,0.0,0.0,0.576769828796387,0.547599971294403,-0.740000009536743,0.0323152802884579,1.5987,0.0,0.0,1.0,95.9882049560547,0.0,0.0768570229411125,0.0,0.0,0.0,0.0107717597857118,378.0,13.0666666666667,0.0,-154.819686889648,5.36507936507936,0.0,-17.3631858825684,13.0666666030884,0.0,3.8109640831758,6.0,0.0277777779847383,5.36507940292358,105.456237792969,4.0,0.0401238948106766,3.81096410751343,8.37303352355957,4.69895887374878,29.05592918396,0.0,0.0,4.90689039230347,0.198841691017151,0.218918606638908,14.0,3.52357959747314,0.0,0.586344599723816,2.2693989276886,24.9456043243408,0.94571715593338,1.31902575492859,25.2246952056885,1.0,0.0612394325435162,0.836329340934753,0.0,30.9348983764648,2.86154723167419,15.0,0.424434900283813,1.0,31.6079387664795,376.258117675781,0.0,3.88553094863892,0.152220711112022,25.9285545349121,945.834899902344,0.0,0.617213428020477,4.57359743118286,0.182601541280746,1057.31604003906,0.0,0.0,1.77216470241547,0.696238338947296,0.78108137845993,1435.90881347656,0.20412415266037,0.0,0.0,6.0,1296.7421875,25.0,0.348461717367172,110.360000610352,72.0,65.904411315918,0.0,6.0,83.1868743896484,993.5869140625,1.57000005245209,0.0,0.102062076330185,0.0,1.0,776.958679199219,31.6683807373047,0.0,0.446834176778793,2.0,65.5444793701172,0.413655400276184,0.0,0.0,-0.346990346908569,1.0,0.0,-0.667186141014099,0.0,0.652840852737427,0.0833333358168602,0.282069772481918,-0.0748256072402,0.125,-0.266479015350342,0.0,1.0,0.182552009820938,0.0,1.0,0.0,15.0,1.40118765830994,6.0,0.0,0.0,136.060516357422,219.452453613281,15.0,14.2105312347412,220.16499710083,0.20137482881546,0.0,0.0,2.34038400650024,0.0,0.16666667163372,0.2,0.0,57.7993011474609,3.0,1.16090047359467,0.94494080543518
-InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,13.0,0.0,0.0,10.8713521957397,3.0,0.0,0.0,98.2218,1.88699996471405,17.8483028411865,0.0,0.352498978376389,3.0,0.0,0.0,0.0,1.0,0.31719097495079,13.3594541549683,5.4652886390686,0.0,0.0,2.0,0.365443795919418,12.0,1.0,2.0,3.0,1.0,34.9708557128906,2.01674127578735,12.5758924484253,2.89702010154724,12.0,-0.376547127962112,0.0,1.0,3.62283039093018,0.0,0.461538463830948,91.8,396.770599365234,2.0,11.9884510040283,10.0,-856.181274414062,4.82375860214233,0.311374992132187,0.0,1.24337887763977,18.8445701599121,-63.5496063232422,0.573688983917236,26.0,0.0,12.4179229736328,0.0,11.3063735961914,1031.08996582031,9.57447910308838,136.0,6.87475109100342,8.0888671875,534.0,299.808074951172,0.0,20.3441314697266,6.43694400787354,646.948303222656,3.0,0.0,4.1516056060791,0.101237460970879,45.0,0.0,19.0696907043457,27.8242931365967,2.75128197669983,6.0,0.857142865657806,0.0,12.0,0.0,0.0,0.99232703447342,2.56096005439758,1.60029995441437,0.0,3.94878,0.0,1.0,0.0,276.381927490234,0.0,0.194404438138008,0.0,0.0,2.0,0.0,1601.0,20.7270408163265,0.0,-596.397644042969,9.0,0.0,-44.2672996520996,20.7270412445068,0.0,4.54320987654321,18.0,0.0714328810572624,9.0,159.221817016602,6.0,0.147059231996536,4.54321002960205,15.4774780273438,8.70614337921143,51.1323089599609,0.0,0.0,5.70043992996216,0.150262549519539,0.228576943278313,11.0,6.79236841201782,0.0,0.430400878190994,4.88291597366333,52.1271514892578,0.928751230239868,3.45775604248047,35.8764953613281,1.0,0.0399442203342915,2.33010578155518,1.0,55.3923835754395,4.55821561813354,28.0,1.30397474765778,1.0,66.8488464355469,537.356872558594,0.0,7.69438123703003,0.708503007888794,73.7549896240234,2032.32336425781,0.333333343267441,0.0,11.3360910415649,0.136614233255386,2418.95092773438,1.0,1.41421353816986,1.92723095417023,0.0,0.771423041820526,3443.98071289062,0.0,0.0,1.0,5.0,3753.93896484375,39.0,0.486467778682709,26.0200004577637,136.0,147.403182983398,0.0,6.0,-96.9625244140625,3420.6572265625,2.33999991416931,0.0,0.0,0.0,0.0,1503.12951660156,64.8145904541016,0.0,0.530870735645294,1.0,91.3739013671875,0.569599092006683,0.0,0.0,-0.231393575668335,1.0,0.0,-1.22912359237671,0.0,0.845540285110474,0.206930264830589,0.0137826073914766,-0.0912310555577278,0.482073456048965,-0.0387717559933662,0.0,0.0,-0.0562202110886574,0.0,0.0,0.0,28.0,0.51126366853714,6.0,1.0,0.0,208.839920043945,450.650390625,28.0,19.3818092346191,398.571990966797,0.174460753798485,2.0,0.0,2.6819314956665,3.0,0.267261236906052,0.107142857142857,0.16666667163372,106.464797973633,3.0,1.80691683292389,0.25
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,5.0,0.0,0.0,1.0,3.0,0.0,0.0,31.4895,-0.958999991416931,5.971360206604,0.0,0.502912402153015,0.0,0.0,0.0,0.0,0.0,0.444372117519379,4.37102460861206,8.13710498809814,0.0,0.0,0.0,0.185082763433456,6.0,0.0,0.0,1.0,0.0,15.9949178695679,0.184552550315857,7.80863046646118,0.146361693739891,6.0,-0.343515545129776,0.0,0.0,0.10611267387867,0.0,0.400000005960464,69.86,103.877571105957,0.0,11.9885921478271,1.0,-117.253852844238,4.72127294540405,0.29899862408638,0.0,1.51521801948547,6.69023466110229,-29.627010345459,0.56793349981308,9.0,0.0,4.30453062057495,0.0,3.6421070098877,124.040000915527,2.59263896942139,40.0,1.65096366405487,1.80083346366882,69.0,234.366516113281,0.0,2.62074136734009,1.25044357776642,264.545806884766,2.0,0.0,0.451184451580048,1.99488931684755e-05,9.0,0.0,8.10603523254395,27.346321105957,0.235702261328697,1.0,0.666666686534882,0.0,4.0,0.0,0.0,0.120451420545578,1.80983209609985,-1.34529995918274,0.0,0.36,0.0,0.0,0.0,35.1359748840332,4.0,0.0144337564706802,0.0,0.0,0.0,0.0,88.0,7.11111111111111,0.0,-39.6604232788086,3.2396694214876,0.0,-10.0211610794067,7.11111116409302,0.0,2.0,6.0,0.0192450098693371,3.23966932296753,132.835327148438,3.0,0.00962250493466854,2.0,4.57369136810303,2.34381866455078,16.2359657287598,0.0,0.0,4.16992521286011,0.267981857061386,0.392720341682434,9.0,1.43925964832306,1.0,0.692891657352448,0.805794417858124,10.8544330596924,0.782115161418915,0.421376675367355,10.1630182266235,1.0,0.0808478891849518,0.224254429340363,0.0,12.8826694488525,1.04044008255005,9.0,0.055412694811821,1.0,10.9379043579102,205.408752441406,0.0,1.05473780632019,0.0182291343808174,6.41173124313354,346.908172607422,0.333333343267441,0.0,1.04044008255005,0.194468319416046,370.574249267578,0.0,0.0,0.5,0.0,0.607279658317566,438.279449462891,0.0,0.0,0.0,4.0,334.605285644531,14.0,0.16666667163372,,40.0,12.967490196228,0.0,4.0,130.48893737793,156.071792602539,1.57000005245209,0.0,0.0,0.0,0.0,381.799682617188,6.99529647827148,0.0,0.282010853290558,2.0,56.973331451416,0.30710831284523,0.0,0.0,-0.122748136520386,2.0,0.0,-0.346654564142227,0.0,0.8118656873703,0.102062076330185,-0.139307796955109,-0.0875906199216843,0.0589255653321743,0.0910447984933853,0.0,0.0,0.0637135580182076,0.0,1.0,0.0,9.0,5.63136720657349,4.0,1.0,2.0,79.2730865478516,89.4810562133789,9.0,9.24973106384277,118.074997901917,0.304285764694214,0.0,0.0,1.6002162694931,0.0,0.577350258827209,0.111111111111111,0.0,31.4822998046875,1.0,0.000119122028991114,0.0
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,8.0,1.85314404964447,0.0,0.5,14.0,1.0,0.0,52.4543,0.096000000834465,10.499062538147,0.0,0.448868930339813,0.0,0.0,0.0,0.0,0.0,0.474297046661377,5.70860290527344,5.38581514358521,0.0,0.0,0.0,0.458031684160233,0.0,0.0,0.0,5.0,0.0,30.973762512207,0.567122519016266,7.49572658538818,0.595967471599579,0.0,-0.345191687345505,0.0,1.0,0.453180849552155,0.0,0.5,87.16,119.86759185791,0.0,11.996319770813,2.0,-200.367858886719,3.19767260551453,0.157793745398521,0.0,1.48845732212067,11.1902341842651,-30.8265762329102,0.565291345119476,14.0,0.0,6.4696741104126,0.0,5.57618522644043,547.070007324219,4.05002927780151,60.0,0.0,2.31682276725769,159.0,323.015441894531,0.0,2.0,1.12076044082642,539.945068359375,1.0,0.0,0.520220041275024,0.141946524381638,17.0,0.0,30.8108978271484,20.7281494140625,0.343443363904953,0.0,1.0,0.0,7.0,0.0,0.0,0.358251690864563,0.02076480910182,0.144099995493889,0.0186432246118784,1.894,0.0,0.0,3.0,53.0873222351074,1.0,0.0,0.0,0.0,1.0,0.0,332.0,14.0,0.0,-88.7395248413086,6.47750865051903,0.0,-13.6525678634644,14.0,0.0,5.48096885813149,0.0,0.0,6.47750854492188,139.411636352539,0.0,0.0,5.48096895217896,8.77592658996582,4.08839130401611,30.3951015472412,0.0,0.0,4.80735492706299,0.314328491687775,0.314782053232193,10.0,2.69294548034668,0.0,0.729347050189972,1.61650276184082,23.8827476501465,1.21915948390961,0.77428275346756,24.4017448425293,2.0,0.0468027591705322,0.351152956485748,0.0,28.0992603302002,2.51063656806946,13.0,0.093300461769104,1.0,24.308967590332,303.471405029297,1.06486093997955,3.20971894264221,0.0505434274673462,20.3976039886475,435.819030761719,0.0,1.14297616481781,2.57801580429077,0.273995488882065,450.104888916016,0.0,0.0,1.50412690639496,2.42946577072144,0.685217916965485,538.532897949219,0.176776692271233,0.0,0.0,6.0,507.818145751953,28.0,0.0,87.1600036621094,60.0,70.8404083251953,1.0,6.0,203.147857666016,447.389221191406,1.46000003814697,1.5,0.0,0.0,0.0,740.312927246094,32.2650718688965,0.0,0.707244455814362,1.0,51.5547256469727,0.270652920007706,0.0,0.0,-0.682332277297974,1.0,0.0,-0.452417075634003,1.0,0.694303095340729,0.0,0.625794887542725,-0.069604329764843,0.0,-0.375981628894806,0.0,4.0,0.160854041576385,0.0,1.0,0.0,13.0,0.724509596824646,6.0,0.0,0.0,143.058059692383,239.132507324219,13.0,9.18014526367188,209.052996635437,0.206458747386932,4.0,0.0,3.30015444755554,0.0,0.0,0.384615384615385,0.0,51.5987014770508,5.0,1.49030554294586,0.16666667163372
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,3.0,0.0,0.0,1.0,6.0,0.0,0.0,20.5075,0.39300000667572,4.17628240585327,0.0,0.473040252923965,0.0,0.0,0.0,1.0,0.0,0.357381135225296,2.41456389427185,13.55628490448,0.0,0.0,1.0,0.304821819067001,0.0,0.0,0.0,1.0,0.0,15.9982576370239,0.229144126176834,6.82425308227539,0.0,0.0,-0.347090244293213,0.0,1.0,0.0,0.0,0.333333343267441,40.13,123.792091369629,0.0,11.9964618682861,0.0,-88.2729797363281,3.81212067604065,0.183620780706406,0.0,1.33300280570984,5.154700756073,-24.3380088806152,0.502581417560577,6.0,0.0,2.64273452758789,0.0,2.48803377151489,91.0199966430664,1.33333337306976,22.0,0.0,0.0,24.0,176.441497802734,0.0,0.0,0.0,125.815925598145,1.0,0.0,0.0,0.0683295726776123,4.0,0.0,7.51724195480347,12.2082710266113,0.0,0.0,0.5,0.0,2.0,0.0,0.0,0.222420245409012,0.835578799247742,0.914099991321564,0.0,-0.6876,0.0,0.0,0.0,37.1665458679199,2.0,0.0322748608887196,0.0,0.0,1.0,0.0,29.0,6.0,0.0,-26.502513885498,2.22222222222222,0.0,-7.30708789825439,6.0,0.0,3.0,0.0,0.0,2.22222232818604,103.126564025879,0.0,0.0,3.0,3.56256866455078,1.53128433227539,12.6447582244873,1.0,0.0,3.58496260643005,0.353509396314621,0.343487769365311,5.0,1.08548259735107,0.0,0.587680757045746,0.36509120464325,7.54893827438354,0.419060111045837,0.0,5.66418409347534,2.0,0.0406625755131245,0.0,0.0,7.43865299224854,1.33333337306976,5.0,0.0,1.0,5.32836771011353,197.107025146484,0.5,0.0,0.0,0.0,171.350662231445,0.0,0.0,0.0,0.400638192892075,160.023239135742,0.0,0.0,0.666666686534882,2.82842707633972,0.656512200832367,163.172256469727,0.0,0.0,0.0,1.0,87.1754302978516,12.0,0.333333343267441,37.2999992370605,22.0,9.86861419677734,0.0,2.0,52.6494026184082,0.0,1.67999994754791,0.0,0.0,0.0,0.0,214.088897705078,4.67508029937744,0.0,0.19309838116169,0.0,36.5462799072266,0.412319272756577,0.0,0.0,-0.112960740923882,1.0,0.0,-0.29401433467865,0.0,0.620574593544006,0.0,0.0317592620849609,-0.0810635760426521,0.0,-0.015347714535892,0.0,1.0,0.0,0.0,0.0,0.0,5.0,1.7387353181839,2.0,0.0,0.0,52.9736633300781,37.7741661071777,5.0,3.66533327102661,80.0419979095459,0.459915101528168,3.0,0.0,1.47635507583618,0.0,0.0,0.2,0.0,21.6485004425049,1.0,0.285363584756851,0.5
-InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,16.0,0.934275984764099,0.0,3.57736825942993,0.0,0.0,2.49804949760437,101.4819,3.21099996566772,27.5016899108887,0.0,0.38638573884964,0.0,0.0,1.0,0.0,0.0,0.460550367832184,23.4557933807373,2.54863405227661,0.0,0.0,1.0,0.362719535827637,18.0,1.0,1.0,5.0,0.0,15.9979410171509,1.6135162115097,10.7705097198486,2.05933499336243,18.0,-0.310031056404114,0.0,2.0,2.18212008476257,0.0,0.5,67.87,320.325836181641,0.0,11.8500003814697,17.0,-675.508422851562,4.81622886657715,0.389664173126221,0.0,1.36961185932159,19.5622673034668,-37.0603561401367,0.522675752639771,28.0,0.0,13.5594987869263,0.0,12.3368816375732,1645.06005859375,10.6761751174927,150.0,16.7580299377441,8.74736404418945,740.0,447.941528320312,0.0,17.7196140289307,6.94765663146973,944.62646484375,1.0,2.79049205780029,4.18646287918091,0.0566147901117802,45.0,0.0,26.7457256317139,31.095272064209,3.05641078948975,4.0,1.0,0.0,15.0,0.0,0.0,0.82171767950058,4.18939018249512,2.04679989814758,0.0510310381650925,4.6379,0.0,0.0,2.0,246.095901489258,1.0,0.164198160171509,0.0,0.0,1.0,0.0263272952288389,2231.0,21.2403746097815,0.0,-518.971069335938,9.42768595041322,0.0228217728435993,-28.4722633361816,21.2403755187988,0.0,4.85492674518816,18.0,0.156205251812935,9.42768573760986,122.554244995117,14.0,0.142841443419456,4.85492658615112,15.1631107330322,8.78829956054688,56.1302757263184,0.0,0.0,5.80735492706299,0.0904996395111084,0.159520298242569,13.0,6.45910167694092,0.0,0.58305424451828,4.48398685455322,31.8178520202637,1.22955429553986,2.94642210006714,33.8510971069336,2.0,0.0404745452105999,1.88280165195465,0.0,50.0887145996094,5.04940223693848,31.0,0.90139901638031,0.0,52.2511749267578,645.713134765625,0.0,8.18496227264404,0.539776146411896,44.5907783508301,1784.80627441406,0.0,2.28453755378723,11.3574256896973,0.171961560845375,2101.46508789062,1.0,1.0,1.98792779445648,1.67667174339294,0.840479731559753,2972.5234375,0.117851130664349,1.0,0.0,6.0,2934.44580078125,46.0,0.690704941749573,67.870002746582,150.0,217.172760009766,0.0,6.0,127.615692138672,2515.52734375,3.22000002861023,0.16666667163372,0.126966953277588,0.0,0.0,1620.13488769531,98.7748947143555,0.0,0.590445935726166,1.0,68.155632019043,0.416945785284042,0.0680413842201233,0.0,-0.346078157424927,1.0,0.0,-0.879262149333954,0.0,0.794776737689972,0.578977882862091,0.0550541058182716,-0.0482388809323311,0.822353780269623,-0.00748017523437738,0.0,1.0,0.042696014046669,0.0,0.0,0.0,31.0,0.805785894393921,5.0,1.0,0.0,344.138854980469,725.725708007812,31.0,23.8894824981689,356.251991271973,0.146949306130409,0.0,0.0,2.48889303207397,0.0,0.0,0.161290322580645,0.0,116.319297790527,5.0,1.5570023059845,0.25
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,15.0,2.51648926734924,0.0,9.6194190979004,10.0,0.0,1.7189462184906,103.3025,5.99100017547607,20.439359664917,0.0,0.489713132381439,4.0,0.0,1.0,0.0,1.0,0.332702904939651,10.9937925338745,0.917276978492737,0.0,0.0,2.0,,12.0,0.0,0.0,10.0,0.0,,1.52536106109619,,1.61464357376099,12.0,,0.0,4.0,1.80683732032776,0.0,0.466666668653488,107.65,416.945831298828,1.0,,10.0,-1068.59582519531,,0.153405204415321,1.0,1.39119386672974,23.3445701599121,-59.8300971984863,0.568777859210968,31.0,0.0,14.4337778091431,0.0,14.0560998916626,1279.11999511719,10.3331909179688,156.0,4.53731298446655,7.70789813995361,724.0,353.590728759766,0.0,16.348331451416,6.11639213562012,906.22216796875,0.0,1.54431998729706,4.14371347427368,0.0848207250237465,49.0,0.0,29.3471050262451,16.7117767333984,2.80470061302185,6.0,0.875,0.0,14.0,1.0,3.0,0.889720618724823,2.91180086135864,1.70640003681183,0.0134987309575081,5.6909,0.0,0.0,3.0,321.272003173828,2.0,0.135352298617363,0.0,0.0,4.0,0.00449957698583603,2848.0,27.24609375,0.0,-823.39208984375,11.9234404536862,0.0,-46.1012763977051,27.24609375,0.0,7.77520661157025,12.0,0.0481125228106976,11.9234399795532,73.5829162597656,6.0,0.0817336365580559,7.77520656585693,16.8212966918945,9.02097034454346,54.006893157959,0.0,0.0,5.95419645309448,0.377305686473846,0.0954956784844398,19.0,6.38787317276001,0.0,0.458888977766037,4.08555507659912,49.0001564025879,1.17609238624573,2.47410488128662,39.6269454956055,2.0,0.0216884929686785,1.63108313083649,0.0,63.1279373168945,6.20348310470581,32.0,0.844091057777405,0.0,66.6871337890625,696.953674316406,0.200000002980232,7.84810161590576,0.421808898448944,62.3091430664062,1591.83251953125,0.0,1.90837526321411,10.9435710906982,0.16260176897049,1843.15112304688,0.0,0.0,3.42946171760559,3.19724225997925,0.904504299163818,2533.02392578125,0.288675129413605,0.161164596676826,0.0,7.0,2661.71948242188,46.0,1.0053938627243,95.9700012207031,156.0,284.638427734375,0.0,5.0,-63.3550987243652,2440.25073242188,2.23000001907349,0.608220219612122,0.144337564706802,0.0,0.0,1974.81799316406,117.212562561035,0.0,1.03656268119812,0.0,76.5418701171875,0.541111052036285,0.0,0.0,-0.5497105717659,0.0,1.0,-1.3868203163147,0.0,0.587892174720764,0.136082768440247,0.0704896375536919,-0.0776473134756088,0.276854544878006,0.194837480783463,0.0,2.0,-0.683186411857605,0.0,0.0,0.0,32.0,0.0,4.0,0.0,0.0,272.45458984375,698.27734375,32.0,12.8770351409912,446.655987739563,0.122467845678329,3.0,0.0,7.71188640594482,1.0,0.0,0.3125,0.0,48.3504981994629,10.0,1.73368144035339,1.19526600837708
-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%2C1-4H3,9.0,1.92224907875061,0.0,1.65096366405487,19.0,0.0,0.0,77.791,2.00699996948242,18.3738994598389,0.0,0.388307362794876,0.0,0.0,0.0,0.0,3.0,0.390165746212006,10.3554639816284,0.681823313236237,1.0,0.0,0.0,0.275514662265778,0.0,0.0,0.0,11.0,0.0,31.9730739593506,4.71259880065918,11.6161298751831,5.73584890365601,0.0,-0.355016529560089,0.0,2.0,5.20302581787109,0.0,0.444444447755814,138.26,156.101577758789,1.0,11.9962491989136,0.0,-304.838317871094,4.69878768920898,0.172697305679321,2.0,1.22758853435516,14.8889055252075,-28.5791568756104,0.449115425348282,19.0,0.0,8.91836261749268,1.0,7.3774790763855,1027.08996582031,5.4974422454834,82.0,0.685006737709045,3.507000207901,251.0,556.152648925781,0.0,3.79021191596985,2.22840571403503,1086.06616210938,0.0,0.0,1.44038736820221,0.0575529597699642,25.0,0.0,36.6909332275391,23.6461086273193,0.83536410331726,0.0,0.800000011920929,0.0,8.0,0.0,0.0,2.54792833328247,3.85768890380859,1.96410000324249,0.335410207509995,2.7724,0.0,0.0,4.0,111.184005737305,2.0,0.0416666679084301,0.0,0.0,4.0,0.0,738.0,19.0,0.0,-217.122375488281,9.8336483931947,0.0,-20.3556270599365,19.0,1.0,7.3728,0.0,0.0,9.83364868164062,101.337684631348,0.0,0.0,7.37279987335205,13.9392910003662,9.76392078399658,44.5110664367676,0.0,0.0,5.24792766571045,0.378850638866425,0.142277404665947,4.0,9.78234958648682,0.0,0.780834496021271,7.77814102172852,41.552734375,1.52482926845551,4.95241498947144,38.9669189453125,2.0,0.0331989713013172,3.24008440971375,0.0,51.7453994750977,3.07915759086609,18.0,1.84157657623291,0.0,46.610107421875,610.916564941406,0.793700516223907,3.79847741127014,0.96600329875946,44.8924179077148,1081.07934570312,0.0,2.58456468582153,4.12832593917847,0.140999615192413,1187.5966796875,0.0,0.0,1.61782073974609,2.60027813911438,0.857722580432892,1486.51208496094,0.176776692271233,0.0,0.0,8.0,1519.185546875,38.0,0.117851130664349,138.259994506836,82.0,184.996383666992,1.0,8.0,400.051086425781,1433.15270996094,1.57000005245209,1.31556057929993,0.0,0.0,0.0,1390.90441894531,90.3956451416016,0.0,0.866661727428436,0.0,52.2252655029297,0.21916551887989,0.0,0.0,-0.566419005393982,0.0,0.0,-0.427990853786469,0.0,0.722443997859955,0.0,0.359758257865906,-0.0401249378919601,0.0,-0.214574784040451,0.0,4.0,-0.477301210165024,0.0,0.0,0.0,18.0,0.0,6.0,0.0,0.0,396.122100830078,773.555236816406,18.0,16.842041015625,311.21199798584,0.166259571909904,4.0,0.0,6.96096324920654,0.0,0.0,0.611111111111111,0.0,77.2726974487305,11.0,1.0574723482132,0.200000002980232
-InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,16.0,2.31107211112976,0.0,8.31306457519531,7.0,1.0,3.70685505867004,112.6074,5.29500007629395,,0.0,,4.0,0.0,2.0,0.0,2.0,,,,1.0,0.0,0.0,0.523297190666199,12.0,3.0,0.0,9.0,0.0,34.9688529968262,2.29267644882202,11.3349809646606,3.31564044952393,12.0,-0.347491890192032,0.0,3.0,3.93529915809631,0.0,0.5,106.97,,0.0,11.9961414337158,1.0,,2.9291844367981,,11.0,,26.2503471374512,,,36.0,0.0,16.9853496551514,0.0,16.5972805023193,1876.14001464844,13.3205003738403,196.0,7.47904920578003,11.2864789962769,942.0,,0.5,19.9385013580322,9.2979793548584,,0.0,3.47729253768921,6.85424518585205,,65.0,0.0,37.1115188598633,,5.41897201538086,5.0,1.0,0.0,15.0,0.0,3.0,1.20629966259003,6.37057590484619,2.5239999294281,0.0471060611307621,3.4668,0.0,0.0,4.0,,1.0,0.179244458675385,0.0,0.0,0.0,0.0140827810391784,4014.0,28.9940828402367,0.0,,11.6230968112611,0.0441941730678082,,28.994083404541,0.0,6.11248197404262,12.0,0.177202343940735,11.6230964660645,,7.0,0.289937257766724,6.11248207092285,19.422830581665,10.5228281021118,62.8204803466797,0.0,0.0,6.16992521286011,,,22.0,7.98457717895508,0.0,,5.64628505706787,54.7201347351074,,4.06683444976807,47.707202911377,4.0,,2.83736801147461,0.0,78.8950500488281,7.37378025054932,39.0,1.75611245632172,0.0,81.6365661621094,,0.090909093618393,12.8745861053467,1.09714543819427,87.1247100830078,2296.22534179688,0.0,2.50188446044922,18.3011455535889,,2801.42553710938,2.0,1.15470051765442,4.07515811920166,2.99214935302734,,4218.4833984375,0.436886727809906,0.539404451847076,0.0,10.0,4579.76904296875,53.0,0.834531307220459,,196.0,,0.0,10.0,,4301.78857421875,2.33999991416931,0.851422488689423,0.0929462537169456,0.0,0.0,,,0.0,1.50276494026184,0.0,,,0.0680413842201233,0.090909093618393,-1.14837682247162,0.0,0.0,,0.0,,0.442034065723419,0.592566967010498,,0.912098109722137,-0.322976619005203,0.0,2.0,0.309784680604935,0.0,0.0,0.0,39.0,,9.0,1.0,0.0,,,39.0,,510.702986717224,,0.0,0.0,,1.0,0.0,0.230769230769231,0.0,67.4766006469727,9.0,,0.474957138299942
-InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,13.0,1.35477125644684,0.0,5.50270652770996,8.0,1.0,0.0,94.5943,-0.159999996423721,21.3801975250244,0.0,0.513134717941284,0.0,1.0,0.0,0.0,0.0,0.441578716039658,14.7775239944458,2.122727394104,0.0,2.0,1.0,0.294620007276535,12.0,0.0,0.0,7.0,0.0,31.9720726013184,1.61584210395813,12.2635765075684,2.03703379631042,12.0,-0.347641468048096,0.0,3.0,2.33739638328552,0.0,0.461538463830948,152.55,255.409133911133,0.0,11.9961862564087,5.0,-691.231811523438,4.75804424285889,0.26838356256485,0.0,1.52789127826691,20.1898708343506,-47.2057609558105,0.573177874088287,27.0,0.0,12.6899080276489,0.0,11.8160743713379,1323.11999511719,9.34150123596191,136.0,3.96540641784668,7.31070518493652,559.0,471.024719238281,0.0,6.484206199646,5.62176132202148,1274.76745605469,1.0,0.0,3.29891395568848,0.0924064442515373,44.0,0.0,37.1105194091797,27.8027191162109,1.94333922863007,5.0,0.857142865657806,0.0,12.0,0.0,0.0,0.876264572143555,0.854700267314911,-0.924499988555908,0.0323152802884579,1.7951,0.0,0.0,2.0,185.537841796875,2.0,0.159439206123352,1.0,0.0,1.0,0.00932861771434546,1884.0,23.280612244898,0.0,-502.134155273438,10.15625,0.0,-34.291862487793,23.2806129455566,0.0,5.9904,12.0,0.0389581173658371,10.15625,107.793792724609,4.0,0.0587199702858925,5.9903998374939,15.4010343551636,8.21883106231689,50.9474792480469,0.0,0.0,5.75488758087158,0.216415449976921,0.148387625813484,23.0,5.96617937088013,0.0,0.648406863212585,4.00885057449341,39.5745086669922,1.75482940673828,2.58945727348328,40.5504531860352,2.0,0.0382728837430477,1.67014670372009,0.0,53.8659400939941,5.23882532119751,28.0,0.798663198947906,1.0,61.153377532959,618.640075683594,0.777872085571289,8.22649955749512,0.402688026428223,66.054069519043,1797.48583984375,1.98270320892334,2.0413646697998,11.8183107376099,0.10874131321907,2083.26831054688,1.0,1.68179285526276,2.62773132324219,5.78296089172363,0.851612389087677,2938.35815429688,0.20412415266037,0.0,0.0,11.0,3087.08203125,44.0,0.661163151264191,149.059997558594,136.0,263.180419921875,0.0,11.0,215.615585327148,2934.80493164062,1.78999996185303,0.090909093618393,0.0833333358168602,0.0,0.0,1965.99926757812,106.712585449219,0.0,0.9834765791893,1.0,75.0084838867188,0.351593106985092,0.0,0.0,-0.835586965084076,1.0,0.0,-0.951541244983673,0.0,0.696690320968628,0.151374712586403,0.859729170799255,-0.0649828761816025,0.245216801762581,-0.780903875827789,0.0,4.0,0.325235694646835,0.0,1.0,0.0,28.0,0.0170988384634256,10.0,1.0,3.0,342.168304443359,926.034240722656,28.0,20.1968364715576,378.26099395752,0.123610183596611,0.0,0.0,4.62700510025024,0.0,0.0,0.25,0.0,96.6369018554688,7.0,1.97566795349121,1.42381393909454
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,7.0,0.0,0.0,1.5,8.0,0.0,0.0,59.784,1.86800003051758,9.25741958618164,0.0,0.472678422927856,1.0,0.0,0.0,0.0,1.0,0.400807201862335,6.03799962997437,9.28717613220215,0.0,0.0,0.0,0.22808176279068,6.0,0.0,0.0,4.0,0.0,34.9688529968262,0.842932224273682,10.4584436416626,1.24959719181061,6.0,-0.278086930513382,0.0,1.0,1.35759699344635,0.0,0.428571432828903,20.31,201.017028808594,1.0,11.8500003814697,6.0,-204.970550537109,5.30953884124756,0.239175170660019,1.0,1.40097486972809,10.5520420074463,-25.5577526092529,0.527489185333252,14.0,0.0,6.66390228271484,0.0,5.60498952865601,602.030029296875,4.26497745513916,64.0,6.40992593765259,3.45724487304688,149.0,263.40576171875,0.0,6.68071794509888,2.22925329208374,268.586303710938,0.0,0.0,0.95085734128952,0.1451645642519,19.0,0.0,18.6628971099854,12.4153079986572,0.589024305343628,1.0,0.75,0.0,6.0,0.0,0.0,0.461833924055099,0.839972257614136,0.916499972343445,0.0,2.6668,0.0,0.0,0.0,93.3568878173828,1.0,0.104700192809105,0.0,0.0,3.0,0.0,296.0,12.0714285714286,0.0,-95.1929931640625,5.77777777777778,0.0,-11.8696022033691,12.0714282989502,0.0,3.27272727272727,6.0,0.0320750139653683,5.77777767181396,34.8154907226562,5.0,0.0143443830311298,3.27272725105286,9.16056346893311,5.13025808334351,32.7771034240723,0.0,0.0,4.80735492706299,0.202601879835129,0.0749650746583939,9.0,3.59393000602722,0.0,0.567168056964874,2.16240191459656,22.8472099304199,0.578322887420654,1.51186549663544,16.7823848724365,1.0,0.0267327707260847,0.900659799575806,0.0,21.6682224273682,1.88995587825775,14.0,0.289362192153931,0.0,25.370813369751,429.607299804688,0.5,3.36791276931763,0.150499880313873,24.3980274200439,850.168762207031,0.0,2.60297131538391,3.96710610389709,0.223621264100075,938.564208984375,1.0,0.0,0.846813380718231,2.88449907302856,0.925034940242767,1197.02795410156,0.0,0.0,0.0,2.0,1200.06713867188,28.0,0.245234087109566,20.3099994659424,64.0,46.4354400634766,0.0,2.0,62.3887252807617,1026.28942871094,2.33999991416931,0.0,0.0,0.0,0.0,473.556884765625,21.9593391418457,0.0,0.251544624567032,0.0,37.9730606079102,0.432831972837448,0.0,0.0,-0.114660739898682,0.0,0.0,-0.441344738006592,0.0,0.769048452377319,0.102062076330185,-0.0649284422397614,-0.0550312176346779,0.0589255653321743,0.0821291282773018,0.0,2.0,-0.018947271630168,0.0,0.0,0.0,14.0,0.168782100081444,2.0,0.0,0.0,122.331634521484,124.737609863281,14.0,5.76595211029053,197.579995155334,0.27266526222229,3.0,0.0,1.87557053565979,1.0,0.0,0.285714285714286,0.0,63.097900390625,4.0,1.34384918212891,0.0
-InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,8.0,0.666666686534882,0.0,2.18224716186523,5.0,0.0,0.0,47.3775,1.19599997997284,7.7654128074646,0.0,0.496922791004181,1.0,0.0,0.0,0.0,1.0,0.383721798658371,4.58358001708984,3.21573662757874,0.0,0.0,1.0,0.356661438941956,6.0,0.0,0.0,3.0,0.0,34.9688529968262,0.613013684749603,8.74625778198242,0.746724545955658,6.0,-0.335414826869965,0.0,1.0,0.744565606117249,0.0,0.5,49.36,212.431411743164,0.0,11.9886016845703,5.0,-257.078338623047,3.63577699661255,0.192691847681999,0.0,1.37083876132965,9.8449354171753,-38.8473205566406,0.490194201469421,13.0,0.0,6.09222412109375,0.0,5.62678480148315,328.040008544922,3.72395634651184,60.0,2.33481526374817,2.70435452461243,155.0,172.928375244141,0.0,7.61591911315918,2.00735235214233,209.272918701172,1.0,0.0,1.305624127388,0.0698297843337059,15.0,0.0,13.1328630447388,10.7519302368164,0.440141081809998,3.0,1.0,0.0,7.0,0.0,0.0,0.4567950963974,1.38297605514526,1.17599999904633,0.0,0.7771,0.0,0.0,1.0,81.8625259399414,1.0,0.0340206921100616,0.0,0.0,2.0,0.0,266.0,11.0769230769231,0.0,-99.0676574707031,5.0242214532872,0.0,-14.9701948165894,11.0769233703613,0.0,3.7037037037037,6.0,0.0240562614053488,5.02422142028809,102.553977966309,3.0,0.0611544251441956,3.70370364189148,7.83676099777222,4.07906436920166,26.4271373748779,1.0,0.0,4.70043992996216,0.339914411306381,0.2661252617836,7.0,3.02866840362549,0.0,0.448745250701904,1.7232232093811,23.0361614227295,0.543058514595032,1.14091062545776,16.2801055908203,1.0,0.0279010180383921,0.62962019443512,0.0,23.3384037017822,1.64910209178925,13.0,0.338086396455765,1.0,21.4486885070801,282.805816650391,0.0,2.01554727554321,0.0813190042972565,15.8997507095337,647.093994140625,0.0,1.27788615226746,2.54828882217407,0.235899418592453,709.633483886719,0.0,0.0,1.09929239749908,1.70914804935455,0.7338747382164,898.19140625,0.0,0.0,0.0,2.0,783.669677734375,22.0,0.117851130664349,46.5299987792969,60.0,30.3415374755859,0.0,3.0,-39.5030326843262,507.055877685547,2.00999999046326,0.0,0.0,0.0,0.0,466.351257324219,16.0155143737793,0.0,0.397545427083969,0.0,49.599250793457,0.551254749298096,0.0,0.0,-0.165969803929329,1.0,0.0,-0.667112529277802,0.0,0.791705548763275,0.0680413842201233,-0.149943381547928,-0.100807920098305,0.184195280075073,0.153265193104744,0.0,1.0,-0.0542883723974228,0.0,0.0,0.0,13.0,1.29085695743561,2.0,0.0,0.0,66.6396408081055,80.6453628540039,13.0,4.14336156845093,191.548995018005,0.276756376028061,2.0,0.0,2.63957595825195,1.0,0.0,0.230769230769231,0.0,52.6820983886719,3.0,0.542257070541382,0.5
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,6.0,0.0,0.0,0.5,3.0,0.0,0.0,42.8718,0.017000000923872,6.98660278320312,0.0,0.510644018650055,0.0,0.0,0.0,0.0,3.0,0.40062490105629,3.60151195526123,10.6067485809326,0.0,0.0,0.0,0.239154517650604,0.0,0.0,1.0,3.0,0.0,16.0169334411621,0.610594511032104,8.34988117218018,0.77232825756073,0.0,-0.394438713788986,0.0,2.0,0.638434052467346,0.0,0.5,83.87,125.06127166748,2.0,11.9989995956421,0.0,-156.142807006836,3.4881227016449,0.136616215109825,0.0,1.41892862319946,9.13782787322998,-26.3033905029297,0.507659733295441,12.0,0.0,5.66390228271484,0.0,4.91503524780273,493.059997558594,3.71449995040894,56.0,1.31037068367004,2.96512889862061,109.0,264.371368408203,0.5,2.94168281555176,1.96538686752319,330.075714111328,2.0,0.0,0.977339208126068,0.122212737798691,15.0,0.0,18.1076908111572,17.7750358581543,0.250682771205902,0.0,1.0,0.0,5.0,1.0,0.0,0.274059772491455,0.175728633999825,-0.419200003147125,0.0,0.6152,0.0,0.0,0.0,48.7029418945312,0.0,0.0653902590274811,0.0,0.0,6.0,0.0,193.0,10.0833333333333,0.0,-60.8071060180664,4.296875,0.0288675129413605,-10.2433986663818,10.0833330154419,0.0,2.25,5.0,0.0621898733079433,4.296875,70.6454086303711,0.0,0.0674257501959801,2.25,6.59691476821899,3.43890500068665,24.9343090057373,0.0,0.0,4.58496236801147,0.362298965454102,0.18140597641468,2.0,2.29596590995789,0.0,0.678862869739532,1.54469537734985,15.4033708572388,0.847580969333649,0.978368282318115,14.4361352920532,0.0,0.0456434115767479,0.458048462867737,0.0,19.4878330230713,1.94407677650452,12.0,0.147138029336929,1.0,18.183126449585,318.787231445312,0.0,2.91585254669189,0.0412522330880165,16.5980396270752,459.26708984375,0.0,0.908560276031494,3.52169752120972,0.168025285005569,516.851135253906,1.0,0.81649661064148,0.84120112657547,1.15470051765442,0.818594038486481,682.207336425781,0.0,0.0,0.0,4.0,559.824462890625,25.0,0.287863373756409,83.870002746582,56.0,29.1233100891113,0.0,3.0,139.310104370117,384.848175048828,1.46000003814697,0.0,0.0,0.0,0.0,486.218505859375,14.3527488708496,0.0,0.329452127218246,1.0,44.078426361084,0.321137100458145,0.096225045621395,0.0,-0.152269244194031,1.0,1.0,-0.400949448347092,0.0,0.833278834819794,0.219821989536285,-0.0802217423915863,-0.0675428509712219,0.322104275226593,0.165720090270042,0.0,1.0,-0.0880926698446274,0.0,1.0,0.0,12.0,4.51623201370239,3.0,1.0,0.0,102.95484161377,128.542251586914,12.0,6.92217874526978,162.083996772766,0.315897226333618,2.0,0.0,2.53123903274536,0.0,0.0,0.25,0.0,23.6714992523193,3.0,0.853851854801178,0.721124768257141
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,8.0,0.0,0.0,0.5,0.0,0.0,0.0,56.1667,1.89400005340576,10.4574117660522,0.0,0.541363537311554,0.0,,0.0,0.0,0.0,0.441189110279083,8.08683300018311,2.90753531455994,0.0,0.0,0.0,0.0982943549752235,12.0,0.0,1.0,2.0,0.0,14.003080368042,0.27578341960907,8.9124870300293,0.359116762876511,12.0,-0.258825659751892,0.0,,0.364411175251007,0.0,0.5,12.03,150.376129150391,0.0,11.8500003814697,12.0,-120.226112365723,6.57588672637939,0.329983353614807,0.0,1.54928517341614,8.93287467956543,-10.1660985946655,0.5667325258255,13.0,,6.44948959350586,,5.24377393722534,469.010009765625,4.11615657806396,62.0,13.9952611923218,3.31708836555481,174.0,269.076690673828,0.0,8.07939052581787,2.63299322128296,215.127532958984,1.0,0.0,1.23148417472839,0.055080521851778,14.0,,12.6852769851685,17.4237747192383,0.833333313465118,2.0,1.0,,7.0,,,0.16666667163372,2.2284517288208,1.49279999732971,0.0,3.4302,,0.0,,63.0756912231445,0.0,0.0,0.0,0.0,0.0,0.0,264.0,9.55102040816327,0.0,-50.4291839599609,5.0242214532872,0.0,-4.26419878005981,9.55102062225342,,3.0,12.0,0.0641500279307365,5.02422142028809,8.98299121856689,10.0,0.0320750139653683,3.0,7.27350282669067,4.32136726379395,29.554723739624,0.0,,4.70043992996216,0.171608358621597,0.0214159768074751,13.0,2.85705089569092,0.0,0.641494512557983,1.83625328540802,13.3599882125854,0.512876570224762,1.20963907241821,14.3323707580566,0.0,0.0415392965078354,0.78468644618988,0.0,17.6647415161133,0.813052535057068,14.0,0.286372244358063,,14.664740562439,410.469818115234,0.0,1.27903914451599,0.160375073552132,10.3323707580566,739.75537109375,0.0,0.0,1.57908487319946,0.16748870909214,814.43408203125,0.0,0.0,0.40824830532074,0.0,0.978584051132202,995.543273925781,0.0,0.0,0.0,1.0,833.965148925781,24.0,0.0,12.0299997329712,62.0,39.0207366943359,,0.0,118.700561523438,588.9658203125,2.67000007629395,0.0,0.0,0.0,0.0,335.353637695312,20.2041511535645,0.0,0.0349450334906578,1.0,27.5898723602295,0.358505457639694,0.0,0.0,-0.0157572962343693,1.0,0.0,-0.286626070737839,0.0,0.838659644126892,0.20412415266037,-0.00495727034285665,-0.0242365729063749,0.144337564706802,0.00224458891898394,0.0,0.0,0.000875008758157492,0.0,0.0,,14.0,2.13048624992371,1.0,0.0,0.0,112.864974975586,90.2358474731445,14.0,7.3084511756897,158.138996124268,0.323671162128448,0.0,0.0,1.79457926750183,,0.0,0.142857142857143,0.0,63.867000579834,2.0,0.575999677181244,0.0
-InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,11.0,0.16666667163372,0.0,2.06597971916199,5.0,0.0,3.10140132904053,72.9938,1.23099994659424,13.0922145843506,0.0,0.329367607831955,3.0,0.0,2.0,0.0,0.0,0.453987419605255,8.43642711639404,3.22568249702454,0.0,0.0,2.0,0.527591347694397,12.0,2.0,0.0,5.0,0.0,19.0004119873047,1.84633195400238,11.8075685501099,2.38298010826111,12.0,-0.379818111658096,0.0,0.0,2.44432497024536,0.0,0.454545468091965,55.24,260.834838867188,1.0,11.9883451461792,5.0,-485.3544921875,2.939124584198,0.233288764953613,0.0,1.19763028621674,16.3804683685303,-41.677490234375,0.414275199174881,22.0,0.0,10.2320175170898,0.0,10.3380937576294,982.070007324219,7.35629510879517,114.0,6.34884834289551,5.85534620285034,385.0,286.465209960938,0.0,10.6419916152954,4.32631683349609,533.046813964844,1.0,3.92956805229187,2.51549935340881,0.107414275407791,35.0,0.0,24.5631046295166,17.5498504638672,1.97535037994385,3.0,0.833333313465118,0.0,10.0,0.0,3.0,0.895032346248627,1.33333206176758,1.15470004081726,0.0432965308427811,3.2671,0.0,0.0,1.0,142.754913330078,2.0,0.329681694507599,0.0,0.0,2.0,0.0537914335727692,1064.0,18.3402646502836,0.0,-265.634552001953,7.26643598615917,0.0,-22.8100929260254,18.3402652740479,0.0,4.52111838191553,12.0,0.0470227859914303,7.2664361000061,92.1270904541016,7.0,0.0348516218364239,4.5211181640625,12.0025844573975,6.57369041442871,41.876895904541,0.0,0.0,5.45943164825439,0.248200699687004,0.168330132961273,7.0,5.12041521072388,0.0,0.523415267467499,3.36422657966614,28.7750473022461,0.973957180976868,2.23994755744934,26.4063720703125,0.0,0.0320662334561348,1.30102252960205,0.0,44.1802024841309,4.7294659614563,23.0,0.637437582015991,1.0,40.0668334960938,455.172943115234,0.5,7.45267724990845,0.396878212690353,41.258659362793,1252.76318359375,0.5,3.09901428222656,9.36271095275879,0.28351229429245,1471.69982910156,0.0,0.0,2.93835973739624,2.95115184783936,0.831669867038727,2098.84814453125,0.449778437614441,1.0,0.0,4.0,2240.36352539062,37.0,0.859116733074188,,114.0,95.4924240112305,0.0,4.0,25.6303730010986,1944.37084960938,2.33999991416931,0.0,0.19245009124279,0.0,0.0,1018.40130615234,43.8479537963867,0.0,0.653690218925476,1.0,59.2273406982422,0.476584702730179,0.0,0.16666667163372,-0.525439500808716,1.0,0.0,-0.886816143989563,0.0,0.705787122249603,0.185395404696465,0.308598518371582,-0.076151080429554,0.151623263955116,-0.154609903693199,0.0,2.0,0.0988806784152985,2.0,1.0,0.0,23.0,0.0,3.0,1.0,2.0,156.782424926758,291.736541748047,23.0,9.60503482818604,297.170991897583,0.2040825933218,3.0,0.0,3.2494969367981,0.0,0.0,0.217391304347826,0.0,79.899299621582,5.0,1.40629076957703,0.0
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,16.0,2.51648926734924,0.0,9.3962516784668,10.0,0.0,1.5843665599823,103.3025,5.99100017547607,21.7915096282959,0.0,0.493486195802689,4.0,0.0,1.0,0.0,1.0,0.35334450006485,12.3630647659302,1.12679159641266,0.0,0.0,2.0,,12.0,0.0,0.0,10.0,0.0,,1.51725947856903,,1.67334222793579,12.0,,0.0,4.0,1.86251759529114,0.0,0.5,107.65,423.451599121094,1.0,,10.0,-1085.02868652344,,0.175500527024269,1.0,1.48115980625153,23.3445701599121,-60.4481964111328,0.63432914018631,31.0,0.0,14.4337778091431,0.0,14.0560998916626,1279.11999511719,10.3176755905151,156.0,4.66856145858765,7.77300024032593,762.0,357.090026855469,0.0,16.4123420715332,6.14559459686279,914.987487792969,0.0,1.43458831310272,3.8761990070343,0.0406456179916859,49.0,0.0,29.3471050262451,17.1997032165527,2.85740089416504,6.0,1.0,0.0,15.0,1.0,3.0,0.889720618724823,2.91180086135864,1.70640003681183,0.0134987309575081,5.6909,0.0,0.0,3.0,330.521575927734,2.0,0.135352298617363,0.0,0.0,4.0,0.00449957698583603,2924.0,27.24609375,0.0,-846.909973144531,11.9234404536862,0.0,-47.1823310852051,27.24609375,0.0,7.77520661157025,12.0,0.0481125228106976,11.9234399795532,74.8104782104492,6.0,0.0817336365580559,7.77520656585693,16.8212966918945,9.02097034454346,54.006893157959,0.0,0.0,5.95419645309448,0.392020344734192,0.0958443135023117,19.0,6.38787317276001,0.0,0.457490056753159,4.06935214996338,49.0001564025879,1.1722469329834,2.53913331031799,39.6269454956055,2.0,0.022035600617528,1.62229692935944,0.0,63.1279373168945,6.19452524185181,32.0,0.777594983577728,0.0,66.6871337890625,705.731140136719,0.200000002980232,7.90492391586304,0.443226933479309,63.9287872314453,1589.17639160156,0.0,1.93160939216614,11.1113996505737,0.162629261612892,1839.18078613281,0.0,0.0,3.42946171760559,3.16729068756104,0.904155671596527,2525.96899414062,0.288675129413605,0.149071201682091,0.0,7.0,2651.53637695312,46.0,1.0053938627243,95.9700012207031,156.0,239.468048095703,0.0,5.0,-66.361572265625,2416.46362304688,2.23000001907349,0.608220219612122,0.144337564706802,0.0,0.0,2000.01611328125,124.131004333496,0.0,1.03641247749329,0.0,77.6478958129883,0.542509973049164,0.0,0.0,-0.550332844257355,0.0,1.0,-1.39009714126587,0.0,0.55581122636795,0.136082768440247,0.0694577023386955,-0.0774439126253128,0.276854544878006,0.209552764892578,0.0,2.0,-0.626372039318085,0.0,0.0,0.0,32.0,0.0,4.0,0.0,0.0,278.723602294922,714.185791015625,32.0,13.4250831604004,446.655987739563,0.122495017945766,3.0,0.0,8.54271507263184,1.0,0.0,0.3125,0.0,48.3504981994629,10.0,0.885729372501373,1.19526600837708
-InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,8.0,0.0,0.0,3.83851957321167,10.0,1.0,0.0,84.0088,2.32999992370605,12.754340171814,0.0,0.494679778814316,1.0,0.0,0.0,0.0,4.0,0.428845643997192,6.34086132049561,5.48474073410034,0.0,0.0,2.0,0.229480162262917,6.0,0.0,0.0,7.0,0.0,34.9693794250488,1.15082085132599,11.6213827133179,1.68115019798279,6.0,-0.348503530025482,0.0,1.0,2.12728905677795,0.0,0.5,52.9,181.801086425781,0.0,11.9985160827637,4.0,-299.309936523438,4.76233863830566,0.122864916920662,2.0,1.37313032150269,15.1209554672241,-27.6821193695068,0.449604868888855,20.0,0.0,9.54444217681885,0.0,7.86549377441406,1301.05004882812,6.23383712768555,92.0,6.41050004959106,4.74863576889038,250.0,406.361419677734,0.0,12.629186630249,3.86135578155518,669.016906738281,1.0,0.0,2.59209585189819,0.203955352306366,30.0,0.0,27.635347366333,20.4088706970215,1.44309151172638,3.0,1.0,0.0,7.0,0.0,0.0,0.503632485866547,0.00801024958491325,-0.0895000025629997,0.0,3.3171,0.0,0.0,0.0,106.928581237793,2.0,0.088229551911354,0.0,0.0,4.0,0.0,777.0,18.05,0.0,-176.042877197266,9.10650887573964,0.0,-16.2815837860107,18.0499992370605,0.0,5.05785123966942,6.0,0.0240562614053488,9.1065092086792,67.6040649414062,3.0,0.0447789765894413,5.05785131454468,12.944260597229,7.25168132781982,46.3866539001465,0.0,0.0,5.32192802429199,0.298891425132751,0.114941135048866,9.0,4.7013840675354,0.0,0.690899908542633,3.31982350349426,29.98166847229,1.13746953010559,2.22554612159729,23.4468479156494,2.0,0.034699372947216,1.53277182579041,0.0,30.7475833892822,2.72371745109558,20.0,0.855477392673492,1.0,37.5338325500488,520.558410644531,0.412740916013718,4.30002307891846,0.431746631860733,38.8378868103027,1321.29565429688,0.0,4.80700492858887,6.31482791900635,0.139324873685837,1494.05212402344,1.0,0.5,1.22447776794434,3.88363003730774,0.885058879852295,1992.24499511719,0.0,0.0,0.0,4.0,2230.36181640625,41.0,0.252697080373764,52.9000015258789,92.0,126.217987060547,0.0,4.0,224.560317993164,2142.54907226562,2.55999994277954,0.0,0.0,0.0,0.0,968.326843261719,50.5836181640625,0.0,0.409995883703232,1.0,48.0909881591797,0.309100091457367,0.0,0.0,-0.245332449674606,1.0,0.0,-0.508889853954315,0.0,0.759106457233429,0.0680413842201233,0.0765572935342789,-0.0470654256641865,0.135508760809898,-0.0837278589606285,0.0,3.0,0.0726971924304962,0.0,1.0,0.0,20.0,0.0262894779443741,4.0,0.0,0.0,239.006546020508,393.490661621094,20.0,12.0037317276001,275.629993438721,0.21163721382618,2.0,0.0,3.81216287612915,1.0,0.0,0.35,0.0,84.361099243164,7.0,2.60131573677063,0.16666667163372
-InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,12.0,0.0,0.0,2.26617860794067,4.0,0.0,1.05421149730682,93.2019,4.89300012588501,18.1547756195068,0.0,0.467212945222855,0.0,0.0,1.0,0.0,4.0,0.39678943157196,12.1530332565308,2.33673286437988,0.0,0.0,2.0,0.149121731519699,6.0,1.0,0.0,5.0,0.0,15.9949197769165,2.30519413948059,9.75278091430664,3.06555581092834,6.0,-0.37221884727478,1.0,0.0,2.87281560897827,0.0,0.5,13.67,101.726600646973,3.0,11.8999996185303,4.0,-138.417251586914,5.92794799804688,0.25205934047699,3.0,1.4489027261734,16.3280620574951,-9.42186069488525,0.584900319576263,22.0,0.0,10.2362022399902,0.0,10.4437265396118,2674.02001953125,6.8190450668335,112.0,8.41708183288574,5.80455541610718,437.0,544.397644042969,0.0,12.8862371444702,3.79928302764893,740.750427246094,0.0,1.89226973056793,2.91221451759338,0.112586118280888,30.0,0.0,39.9718322753906,17.6552829742432,1.50770425796509,2.0,1.0,0.0,11.0,0.0,0.0,2.23130679130554,8.51880931854248,2.9186999797821,0.25,4.424,0.0,0.0,1.0,65.7280197143555,0.0,0.25,1.0,0.0,9.0,0.0833333358168602,1212.0,18.3402646502836,0.0,-89.4347457885742,7.71349862258953,0.0,-6.08769226074219,18.3402652740479,0.0,5.8641975308642,6.0,0.0582068078219891,7.71349859237671,13.6389303207397,4.0,0.11590538173914,5.86419773101807,15.2253408432007,8.71005249023438,59.1061706542969,0.0,0.0,5.45943164825439,0.218001425266266,0.0211088359355927,6.0,8.23207950592041,0.0,0.842558741569519,4.46923065185547,23.1344566345215,1.14645206928253,3.48198366165161,24.1627388000488,0.0,0.0273249056190252,2.00089740753174,0.0,34.8269233703613,3.62196135520935,23.0,1.47243213653564,0.0,31.2182064056396,632.485290527344,2.28930640220642,5.3214430809021,0.670631468296051,27.4982776641846,1496.17565917969,0.0,9.43001556396484,5.6287989616394,0.0502289459109306,1686.07958984375,1.0,0.0,2.78463673591614,6.22988271713257,0.97889119386673,2265.7607421875,0.288675129413605,1.95061111450195,0.0,1.0,2097.32397460938,55.0,0.433012694120407,,112.0,197.496673583984,0.0,1.0,442.671020507812,1786.96923828125,3.44000005722046,0.0,0.144337564706802,0.0,0.0,879.167724609375,81.0289611816406,0.0,0.264223396778107,1.0,27.0771427154541,0.15744124352932,0.0,0.0,-0.130347147583961,1.0,0.0,-0.214227005839348,0.0,0.743933439254761,0.151374712586403,-0.121629260480404,-0.0145821189507842,0.284787505865097,0.126548826694489,0.0,6.0,0.00228667072951794,1.0,0.0,0.0,23.0,0.0,2.0,1.0,0.0,351.748504638672,478.616821289062,23.0,11.4075059890747,270.225993156433,0.273504912853241,3.0,0.0,3.95776700973511,0.0,0.0,0.217391304347826,0.0,98.17919921875,5.0,2.04397583007812,0.0
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,9.0,0.0,0.0,1.5,6.0,1.0,0.94494080543518,60.8114,0.544000029563904,12.5400676727295,0.0,0.411995202302933,1.0,0.0,1.0,0.0,1.0,0.380789697170258,8.6412410736084,0.571549355983734,0.0,0.0,0.0,0.306596636772156,0.0,1.0,4.0,3.0,1.0,34.9688529968262,0.906518399715424,9.8947925567627,1.14153695106506,0.0,-0.43003985285759,0.0,0.0,1.02706205844879,0.0,0.444444447755814,89.75,202.9072265625,2.0,11.9530153274536,0.0,-356.867340087891,4.4922046661377,0.26681786775589,0.0,1.3049932718277,12.1817979812622,-33.5024337768555,0.512208342552185,16.0,0.0,7.46465682983398,0.0,7.05489540100098,849.070007324219,4.63336229324341,76.0,0.142857149243355,3.63458013534546,214.0,342.589416503906,0.0,1.63976919651031,2.39183592796326,602.536315917969,4.0,0.81649661064148,1.90850913524628,0.0730336010456085,20.0,0.0,23.6245193481445,17.4852962493896,0.875172734260559,0.0,0.800000011920929,0.0,8.0,0.0,0.0,1.04173386096954,1.40043556690216,1.18340003490448,0.125,1.09278,0.0,1.0,0.0,110.685203552246,0.0,0.0,0.0,0.0,4.0,0.0,456.0,14.0625,0.0,-194.669937133789,6.07438016528926,0.0,-18.275463104248,14.0625,0.0,4.81663516068053,6.0,0.020833333954215,6.07438039779663,92.009391784668,0.0,0.0433563962578773,4.81663513183594,10.3901281356812,5.5685772895813,35.9554824829102,0.0,0.0,5.0,0.237875878810883,0.168670877814293,4.0,4.39143514633179,0.0,0.628032147884369,2.19350671768188,25.8726825714111,1.10456466674805,1.47768831253052,19.7797756195068,1.0,0.0320539027452469,0.838843941688538,1.0,30.235387802124,2.39749026298523,16.0,0.592630088329315,0.0,26.4238719940186,453.487243652344,0.595275402069092,3.52449893951416,0.202830567955971,28.9024486541748,965.335815429688,4.0612621307373,1.76032793521881,3.75694727897644,0.0970291495323181,1074.71862792969,0.0,0.0,1.90403020381927,2.13413596153259,0.831329107284546,1408.24291992188,0.25,1.56827390193939,0.0,5.0,1277.3681640625,33.0,0.0,84.2699966430664,76.0,72.5701675415039,0.0,5.0,139.682174682617,1132.23889160156,1.67999994754791,0.0,0.0,0.0,0.0,959.403625488281,36.4226493835449,0.0,0.453916877508163,2.0,50.9877281188965,0.371967881917953,0.0,0.0,-0.367327481508255,2.0,0.0,-0.654206335544586,0.0,0.893857419490814,0.0680413842201233,0.345910608768463,-0.0614163875579834,0.164266422390938,-0.34142929315567,0.0,3.0,0.174907580018044,0.0,0.0,0.0,16.0,0.0366172306239605,6.0,1.0,0.0,186.881362915039,328.681518554688,16.0,9.53816986083984,227.593996047974,0.154014647006989,3.0,0.0,2.9829797744751,1.0,0.968096256256104,0.1875,0.0,60.3378982543945,3.0,0.915846347808838,0.0
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,9.0,0.0,0.0,0.0,14.0,0.0,0.0,73.22,4.16699981689453,12.0996952056885,0.0,0.452330201864243,0.0,0.0,0.0,0.0,5.0,0.250200182199478,8.00295066833496,1.76052153110504,0.0,0.0,0.0,0.218535959720612,0.0,0.0,0.0,9.0,0.0,31.9740753173828,3.29203581809998,11.9415817260742,4.97582483291626,0.0,-0.322622269392014,0.0,0.0,4.23374700546265,0.0,0.444444447755814,110.96,127.758331298828,0.0,11.8900003433228,0.0,-130.94319152832,5.27461910247803,0.246063187718391,0.0,1.2254239320755,10.8639612197876,-13.7203035354614,0.522893488407135,14.0,0.0,6.6819806098938,1.0,5.12132024765015,842.059997558594,3.3409903049469,56.0,2.70865225791931,2.56066012382507,180.0,399.228118896484,0.0,0.0,1.24371838569641,409.180358886719,0.0,0.0,0.728553414344788,0.103371426463127,15.0,0.0,33.2229347229004,11.7442026138306,0.426776707172394,0.0,0.800000011920929,0.0,8.0,0.0,0.0,2.19089031219482,9.18393039703369,3.03049993515015,0.335410207509995,4.4208,0.0,0.0,2.0,67.326904296875,0.0,0.0,0.0,0.0,8.0,0.0,356.0,14.0,0.0,-69.0052871704102,8.32,0.0,-7.23041439056396,14.0,2.0,7.04,0.0,0.0,8.31999969482422,15.5690298080444,0.0,0.0,7.03999996185303,12.3679056167603,10.1785268783569,40.6830673217773,0.0,0.0,4.80735492706299,0.235210984945297,0.0295435115695,4.0,10.1363344192505,0.0,0.757568061351776,7.97686815261841,39.5826110839844,0.7764533162117,6.64284229278564,35.3139381408691,0.0,0.0222855880856514,4.66457080841064,0.0,42.5378799438477,1.43566012382507,13.0,3.33097386360168,0.0,35.5415649414062,511.417419433594,0.381571412086487,2.31066012382507,2.44410824775696,32.2320251464844,974.154479980469,0.0,3.74262523651123,1.73299515247345,0.213161021471024,1006.76617431641,0.0,0.0,0.926776707172394,0.0,0.97045648097992,1127.88452148438,0.176776692271233,0.0,0.0,5.0,1077.31469726562,33.0,0.0,110.959999084473,56.0,76.9330673217773,1.0,5.0,271.469787597656,950.176452636719,1.67999994754791,0.5,0.0,0.0,0.0,540.12353515625,36.3456878662109,0.0,0.323851048946381,0.0,25.464506149292,0.242431908845901,0.0,0.0,-0.247291162610054,0.0,0.0,-0.248475432395935,0.0,0.867984473705292,0.0,0.179173097014427,-0.0260354019701481,0.0,-0.112907931208611,0.0,3.0,-0.0558276250958443,0.0,0.0,0.0,13.0,0.234853640198708,2.0,0.0,0.0,210.387802124023,215.632507324219,13.0,6.18903589248657,255.261001586914,0.313799649477005,2.0,0.0,2.84598112106323,0.0,0.0,0.692307692307692,0.0,72.6323013305664,9.0,1.25076270103455,0.0
-InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,13.0,0.0,0.0,5.44454526901245,10.0,0.0,1.81689918041229,105.1247,4.5460000038147,19.0031967163086,0.0,0.447988629341125,0.0,0.0,1.0,0.0,1.0,0.376466512680054,11.8163709640503,6.3624439239502,0.0,0.0,5.0,0.248395070433617,12.0,1.0,1.0,7.0,0.0,15.9959278106689,2.01114583015442,11.1663112640381,2.46924066543579,12.0,-0.274420499801636,0.0,2.0,2.59573793411255,0.0,0.461538463830948,49.41,197.617584228516,0.0,11.8900003433228,7.0,-338.504058837891,5.47070503234863,0.216357246041298,1.0,1.25088465213776,19.4827632904053,-25.1926612854004,0.426429450511932,26.0,0.0,12.1124105453491,0.0,11.911205291748,2375.0400390625,8.60481262207031,132.0,6.37440586090088,6.88243389129639,538.0,517.883544921875,0.0,15.0729455947876,5.08890151977539,887.095520019531,1.0,1.4898396730423,3.20279884338379,0.0685779899358749,40.0,0.0,33.8457946777344,18.0418243408203,2.118647813797,5.0,0.857142865657806,0.0,12.0,0.0,0.0,1.94124782085419,10.1359453201294,3.18370008468628,0.223606795072556,4.4515,0.0,0.0,0.0,141.395614624023,2.0,0.211340844631195,0.0,0.0,6.0,0.0559016987681389,1705.0,22.2908093278464,0.0,-242.20002746582,9.46745562130178,0.0,-18.0253772735596,22.2908096313477,0.0,6.26086956521739,12.0,0.0518340393900871,9.46745586395264,67.6373062133789,7.0,0.0936713963747025,6.26086950302124,16.5122680664062,8.94314670562744,61.1942024230957,0.0,0.0,5.70043992996216,0.309612363576889,0.0945313721895218,18.0,7.67917585372925,0.0,0.72380530834198,4.18027067184448,28.268913269043,1.23982405662537,2.80828523635864,28.5227279663086,2.0,0.0252156481146812,1.67344260215759,0.0,42.1005973815918,4.82877683639526,27.0,0.956637501716614,0.0,44.2630577087402,647.863830566406,2.4500949382782,7.25403928756714,0.519754827022552,43.6504020690918,1784.17150878906,0.0,8.10866832733154,9.82612419128418,0.14474929869175,2045.17150878906,1.0,1.0,3.02683663368225,8.51844596862793,0.90546864271164,2818.32080078125,0.288675129413605,2.28942847251892,0.0,4.0,2852.98608398438,54.0,0.635670959949493,49.4099998474121,132.0,202.195510864258,0.0,4.0,320.265930175781,2658.35693359375,3.44000005722046,0.0,0.117851130664349,0.0,0.0,1225.599609375,92.5897445678711,0.0,0.322954326868057,1.0,43.2344856262207,0.276194661855698,0.0,0.0,-0.165367648005486,1.0,0.0,-0.473100662231445,0.0,0.85377824306488,0.151374712586403,-0.0327445641160011,-0.0352098122239113,0.282404571771622,0.110887348651886,0.0,6.0,-0.0961226150393486,0.0,0.0,0.0,27.0,0.0,4.0,0.0,0.0,370.546234130859,634.717834472656,27.0,12.9089450836182,324.253992080688,0.159692153334618,2.0,0.0,5.88362455368042,0.0,0.0,0.259259259259259,0.0,111.549301147461,7.0,1.30320107936859,0.200000002980232
-InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,13.0,1.07456994056702,0.0,3.73671245574951,5.0,2.0,0.0,84.7056,2.20799994468689,21.5654792785645,0.0,0.527881264686584,0.0,0.0,0.0,0.0,0.0,0.332552999258041,15.8261070251465,4.36145496368408,0.0,0.0,1.0,0.289083033800125,12.0,0.0,0.0,5.0,0.0,15.9979343414307,0.624083042144775,8.80599117279053,0.76693993806839,12.0,-0.326284646987915,0.0,0.0,0.719523727893829,0.0,0.461538463830948,83.64,263.431060791016,0.0,11.8500003814697,11.0,-539.052429199219,4.53971672058105,0.300397247076035,0.0,1.48651623725891,15.9493827819824,-39.6483688354492,0.626081883907318,22.0,0.0,10.5628814697266,0.0,9.36215782165527,1059.06005859375,6.84043979644775,106.0,7.10457706451416,5.57426118850708,458.0,499.981719970703,0.0,13.166036605835,4.02635478973389,1023.10009765625,2.0,0.0,2.68086767196655,0.0663811787962914,28.0,0.0,23.9633121490479,43.9424324035645,1.54020321369171,4.0,0.857142865657806,0.0,12.0,0.0,0.0,0.465428918600082,8.72316265106201,2.95350003242493,0.0,3.8114,0.0,0.0,2.0,201.106643676758,0.0,0.0,0.0,0.0,1.0,0.0,1221.0,18.3402646502836,0.0,-411.519500732422,9.33333333333333,0.0,-30.2680702209473,18.3402652740479,0.0,6.57439446366782,12.0,0.0555555559694767,9.33333301544189,202.386184692383,8.0,0.0639632046222687,6.57439422607422,12.2241535186768,6.50499582290649,44.236686706543,0.0,0.0,5.45943164825439,0.19975583255291,0.265107154846191,20.0,4.43130016326904,0.0,0.65492969751358,2.66047382354736,25.8178520202637,1.34016633033752,1.70881175994873,25.6572933197021,2.0,0.0575605146586895,1.01166152954102,0.0,35.0917282104492,2.29958534240723,23.0,0.466844409704208,2.0,31.6538467407227,561.026611328125,0.0769230797886848,3.61627101898193,0.20211660861969,31.0374031066895,1154.24035644531,0.16666667163372,2.5582754611969,4.28365278244019,0.141142174601555,1284.85107421875,0.0,0.0,1.47839784622192,2.26892328262329,0.734892845153809,1644.35974121094,0.0,0.0,0.0,6.0,1527.96325683594,38.0,0.0,83.6399993896484,106.0,216.161285400391,0.0,6.0,236.550659179688,1334.82568359375,2.55999994277954,0.16666667163372,0.0,0.0,0.0,1562.15246582031,96.9987564086914,0.0,0.545628249645233,2.0,83.5907974243164,0.345070272684097,0.0,0.0,-0.497649103403091,2.0,0.0,-0.706108689308167,0.0,0.561480224132538,0.16666667163372,0.366854697465897,-0.051935687661171,0.260110020637512,-0.153221637010574,0.0,2.0,0.0559629127383232,0.0,2.0,0.0,23.0,1.16738629341125,5.0,0.0,0.0,381.692443847656,781.047729492188,23.0,33.546215057373,284.18599319458,0.159031242132187,0.0,0.0,4.30783033370972,0.0,0.0,0.217391304347826,0.0,89.5288009643555,5.0,1.43154191970825,0.125
-InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,18.0,2.21305155754089,0.0,4.32963848114014,17.0,0.0,0.0,90.5634,4.0939998626709,16.8992557525635,0.0,0.559272825717926,0.0,0.0,0.0,0.0,12.0,0.465838640928268,8.9122142791748,3.71767044067383,1.0,0.0,0.0,0.261631101369858,0.0,0.0,0.0,14.0,0.0,16.0008010864258,0.792209148406982,8.33044624328613,0.89466255903244,0.0,-0.410298824310303,0.0,1.0,0.784355700016022,0.0,0.5,96.22,138.545135498047,4.0,11.9961633682251,0.0,-366.7412109375,4.39896202087402,0.145529896020889,14.0,1.49873542785645,17.7862453460693,-44.1357765197754,0.473623961210251,24.0,0.0,11.55774974823,0.0,9.35451412200928,2812.06005859375,7.17444276809692,106.0,15.9496774673462,4.915123462677,669.0,500.961212158203,0.0,9.08999061584473,3.22343325614929,1326.08850097656,3.0,0.0,1.98290681838989,0.0946954265236855,28.0,0.0,41.9590377807617,24.8030414581299,1.21033012866974,0.0,1.0,0.0,17.0,0.0,0.0,0.434377789497375,18.5795478820801,-4.31040000915527,0.0,1.932,0.0,0.0,2.0,88.6004943847656,1.0,0.0723477751016617,0.0,0.0,3.0,0.0,1888.0,22.0416666666667,0.0,-234.533325195312,13.2366230677765,0.0555555559694767,-28.2251091003418,22.0416660308838,0.0,9.33333333333333,0.0,0.0817654132843018,13.2366228103638,163.088928222656,0.0,0.0768247172236443,9.33333301544189,14.8610677719116,9.37305450439453,59.1629638671875,0.0,0.0,5.58496236801147,0.377931386232376,0.255023151636124,3.0,6.68467664718628,0.0,0.783356130123138,4.4690318107605,28.6468143463135,2.07361268997192,2.88983988761902,26.6567363739014,1.0,0.0387846678495407,1.71282732486725,0.0,33.7595710754395,2.53502583503723,24.0,0.997945070266724,3.0,34.8611717224121,476.417419433594,0.0,3.32755064964294,0.587372779846191,28.5377655029297,1141.31848144531,0.0,2.17354345321655,3.77308320999146,0.0988014787435532,1210.48791503906,0.0,0.0,1.08861255645752,0.3462053835392,0.744976818561554,1412.19299316406,0.0,0.0,0.0,6.0,1283.88391113281,58.0,0.310875236988068,,106.0,189.390441894531,0.0,6.0,362.416076660156,1117.74987792969,2.77999997138977,0.25,0.0,0.0,0.0,1692.82971191406,81.4028472900391,0.0,0.743053436279297,3.0,68.9388198852539,0.216643884778023,0.096225045621395,0.0,-0.245461076498032,3.0,0.0,-0.573475480079651,0.0,0.650904417037964,0.248005643486977,-0.271552234888077,-0.0690153837203979,0.302175432443619,0.193350970745087,0.0,1.0,-0.0558077432215214,10.0,3.0,0.0,24.0,0.425682753324509,6.0,1.0,0.0,320.367889404297,848.042053222656,24.0,15.861701965332,312.19199180603,0.146346852183342,12.0,0.0,6.38675928115845,0.0,0.0,0.583333333333333,0.0,75.2729034423828,14.0,1.60028231143951,1.18558597564697
-InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,9.0,0.0,0.0,1.5,7.0,0.0,0.0,79.487,2.46000003814697,14.634181022644,0.0,0.40235498547554,0.0,0.0,0.0,0.0,2.0,0.403575003147125,8.81171607971191,1.27758777141571,0.0,0.0,0.0,0.298849940299988,6.0,0.0,0.0,7.0,0.0,31.9720726013184,2.28161263465881,9.34142971038818,2.32910418510437,6.0,-0.342661321163177,0.0,0.0,1.64248430728912,0.0,0.444444447755814,98.61,62.9050827026367,0.0,11.9962329864502,2.0,-104.388458251953,4.77784252166748,0.201599389314651,0.0,1.26058852672577,14.4662551879883,-11.7561655044556,0.454658508300781,19.0,0.0,8.97400569915771,1.0,7.73685073852539,1179.07995605469,6.28090620040894,90.0,0.814325273036957,4.54519605636597,263.0,488.960571289062,0.0,3.68766331672668,2.89340496063232,811.410461425781,0.0,0.0,2.20523023605347,0.0641857087612152,28.0,0.0,38.5721397399902,20.2520446777344,1.25327742099762,3.0,0.800000011920929,0.0,8.0,0.0,0.0,1.25119972229004,1.90633249282837,1.38069999217987,0.111803397536278,3.1779,0.0,0.0,3.0,34.7151565551758,1.0,0.0223606806248426,0.0,0.0,5.0,0.0,714.0,17.0526315789474,0.0,-57.6084060668945,7.69526627218935,0.0,-6.48782396316528,17.0526313781738,0.0,4.79500520291363,6.0,0.0144337564706802,7.69526624679565,43.4961128234863,1.0,0.0267812851816416,4.79500532150269,13.6243352890015,8.54900932312012,44.9318618774414,0.0,0.0,5.24792766571045,0.333681762218475,0.0788164883852005,12.0,6.87244129180908,0.0,0.886013746261597,4.94086647033691,34.1815376281738,1.47030425071716,2.33266687393188,34.3502769470215,0.0,0.0366974174976349,1.20343482494354,0.0,43.5255737304688,3.41257619857788,19.0,0.83614456653595,0.0,40.5818176269531,508.369537353516,1.49018824100494,4.89655876159668,0.445198744535446,37.3143653869629,1015.37396240234,0.5,3.64281344413757,4.87741279602051,0.180045887827873,1133.75158691406,1.0,1.0,1.75290930271149,3.75565123558044,0.92118352651596,1499.4052734375,0.176776692271233,0.0,0.0,7.0,1531.06286621094,39.0,0.0833333358168602,,90.0,110.944236755371,1.0,7.0,426.055480957031,1379.46630859375,1.78999996185303,1.5,0.0,0.0,0.0,915.798889160156,55.8926811218262,0.0,0.630293905735016,0.0,32.0082092285156,0.113986223936081,0.0,0.0,-0.594588577747345,0.0,0.0,-0.18915556371212,0.0,0.89745569229126,0.0680413842201233,0.608582198619843,-0.0213025864213705,0.155437618494034,-0.537240862846375,0.0,5.0,0.347196072340012,0.0,0.0,0.0,19.0,0.43641072511673,5.0,1.0,2.0,269.840545654297,447.78955078125,19.0,11.1764078140259,285.179997444153,0.187702551484108,2.0,0.0,4.88315916061401,0.0,0.0,0.368421052631579,0.0,79.1855010986328,7.0,0.939305245876312,0.0
-InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,11.0,0.825481832027435,0.0,5.47991371154785,8.0,1.0,0.0,87.515,2.63499999046326,17.1215190887451,0.0,0.448912113904953,0.0,0.0,0.0,0.0,1.0,0.39253705739975,11.1626920700073,3.44076871871948,0.0,0.0,3.0,0.31454211473465,12.0,0.0,0.0,7.0,0.0,15.9979343414307,1.01732325553894,10.5127058029175,1.24769401550293,12.0,-0.340600073337555,0.0,1.0,1.31916546821594,0.0,0.454545468091965,57.12,207.32307434082,0.0,11.8900003433228,10.0,-373.941162109375,4.59053373336792,0.238976418972015,0.0,1.36273396015167,16.6564903259277,-29.2572002410889,0.521284759044647,23.0,0.0,11.16823387146,0.0,9.1456241607666,1343.05004882812,7.71204233169556,110.0,10.1172294616699,5.96514940261841,411.0,449.634399414062,0.0,15.3845834732056,4.72638130187988,810.989379882812,0.0,0.0,2.80187892913818,0.0954907089471817,34.0,0.0,27.4769325256348,25.4700565338135,1.79787456989288,4.0,0.833333313465118,0.0,10.0,0.0,0.0,0.475062340497971,4.52200222015381,2.12649989128113,0.0,3.0975,0.0,0.0,3.0,136.202438354492,1.0,0.0889378562569618,0.0,0.0,2.0,0.0,1234.0,19.3263888888889,0.0,-245.663421630859,10.0957336108221,0.0,-19.2207355499268,19.3263893127441,0.0,5.5,12.0,0.0555555559694767,10.0957336425781,79.4491882324219,8.0,0.072648748755455,5.5,13.4061155319214,7.13197898864746,48.6570663452148,0.0,0.0,5.52356195449829,0.252540737390518,0.120935052633286,12.0,4.82536888122559,0.0,0.684419333934784,3.31057119369507,26.4578647613525,1.23446249961853,2.13542151451111,26.7122039794922,2.0,0.0387697219848633,1.35917091369629,0.0,34.2655754089355,2.97524309158325,24.0,0.665517926216125,0.0,38.7602233886719,577.50830078125,0.355689316987991,4.52046394348145,0.344294875860214,37.5345993041992,1334.69348144531,0.0,4.28682947158813,6.08625745773315,0.174349933862686,1515.681640625,0.0,0.0,1.07690334320068,4.02949333190918,0.879064977169037,1997.73583984375,0.0,0.0,0.0,5.0,2086.00805664062,42.0,0.337673097848892,57.1199989318848,110.0,169.61994934082,0.0,5.0,242.311325073242,1840.04382324219,2.89000010490417,0.57235711812973,0.0,0.0,0.0,1184.93054199219,73.5858688354492,0.0,0.578891754150391,0.0,54.7272567749023,0.315580666065216,0.0,0.0,-0.294385731220245,0.0,0.0,-0.569201469421387,0.0,0.866226971149445,0.16666667163372,-0.0486200042068958,-0.0445343889296055,0.249296993017197,0.0168191213160753,0.0,3.0,0.157876223325729,0.0,0.0,0.0,24.0,0.460577875375748,2.0,0.0,0.0,295.390655517578,532.785522460938,24.0,16.7327442169189,294.200992584229,0.188778638839722,2.0,0.0,4.32388114929199,0.0,0.0,0.291666666666667,0.0,95.3197021484375,7.0,1.63494598865509,0.0
-InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,9.0,0.0,0.0,1.5,7.0,0.0,0.0,71.736,2.20700001716614,16.0975494384766,0.0,0.485284626483917,0.0,0.0,0.0,0.0,2.0,0.255046963691711,10.8088111877441,2.12569069862366,0.0,0.0,0.0,0.29884734749794,6.0,0.0,0.0,7.0,0.0,31.9720726013184,1.9523332118988,9.02012825012207,1.91710007190704,6.0,-0.342685520648956,0.0,0.0,1.33725345134735,0.0,0.444444447755814,104.6,87.0427169799805,0.0,11.9962491989136,1.0,-149.694702148438,4.76314830780029,0.253592699766159,1.0,1.24529469013214,13.5960121154785,-21.48388671875,0.504963099956512,18.0,0.0,8.56332206726074,1.0,7.22399759292603,919.080017089844,5.762855052948,84.0,0.766309440135956,4.08243799209595,246.0,546.368408203125,0.0,4.24583578109741,2.90325617790222,939.6357421875,0.0,0.0,2.05535864830017,0.0473842322826385,25.0,0.0,35.2285194396973,31.5941276550293,1.38643383979797,3.0,0.800000011920929,0.0,8.0,0.0,0.0,1.08899080753326,1.61239206790924,1.26979994773865,0.111803397536278,2.9844,0.0,0.0,4.0,55.1338233947754,3.0,0.0,0.0,0.0,3.0,0.0,624.0,16.0555555555556,0.0,-94.8182830810547,7.55555555555556,0.0,-13.60813331604,16.0555553436279,0.0,4.89795918367347,6.0,0.0144337564706802,7.55555534362793,102.402755737305,1.0,0.0219913199543953,4.89795923233032,12.5853700637817,8.03929996490479,40.8734817504883,0.0,0.0,5.16992521286011,0.281158834695816,0.161668702960014,12.0,6.29980134963989,0.0,0.862581014633179,4.40957260131836,33.596019744873,1.48345327377319,1.98976969718933,33.5159034729004,0.0,0.0498793385922909,1.13548028469086,0.0,41.8570594787598,2.90192127227783,18.0,0.719065248966217,0.0,37.747444152832,531.008361816406,0.82765132188797,4.04285860061646,0.464937120676041,34.4238166809082,857.450866699219,0.5,2.711505651474,4.09754276275635,0.173730850219727,950.493347167969,0.0,0.0,1.5391491651535,2.74012207984924,0.838331282138824,1238.54113769531,0.176776692271233,0.0,0.0,7.0,1234.77587890625,35.0,0.0,,84.0,114.029762268066,1.0,7.0,459.32568359375,1109.45446777344,1.67999994754791,1.85314404964447,0.0,0.0,0.0,1089.33044433594,60.617244720459,0.0,0.703675091266632,0.0,53.0780143737793,0.137419000267982,0.0,0.0,-0.591143727302551,0.0,0.0,-0.236331030726433,0.0,0.843222796916962,0.0680413842201233,0.528901278972626,-0.0339177623391151,0.144337564706802,-0.573728740215302,0.0,4.0,0.481390625238419,0.0,0.0,0.0,18.0,5.18723297119141,4.0,1.0,2.0,346.075805664062,595.175720214844,18.0,20.0120716094971,275.160997390747,0.191387161612511,2.0,0.0,4.52596807479858,0.0,0.0,0.388888888888889,0.0,72.6631011962891,7.0,0.762769997119904,0.0
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,10.0,0.5,0.0,0.0,13.0,1.0,0.0,55.6025,1.29100000858307,8.62469005584717,0.0,0.565970718860626,0.0,0.0,0.0,0.0,5.0,0.485006809234619,4.83436298370361,9.39613342285156,0.0,0.0,0.0,0.278313815593719,0.0,0.0,0.0,7.0,0.0,15.9959211349487,0.281341820955276,7.37027931213379,0.219351127743721,0.0,-0.345571339130402,0.0,0.0,0.134424358606339,0.0,0.5,46.26,93.3215637207031,0.0,11.9934511184692,0.0,-123.908020019531,4.677161693573,0.170394524931908,2.0,1.66057872772217,10.1044483184814,-21.7892780303955,0.609601199626923,13.0,0.0,6.16390228271484,0.0,4.92570400238037,868.039978027344,2.77887463569641,50.0,3.38654565811157,1.74230861663818,182.0,347.801940917969,0.0,1.85053586959839,1.17099392414093,461.795166015625,1.0,0.0,0.555325210094452,0.134947180747986,11.0,0.0,27.0801391601562,23.4910526275635,0.449384272098541,0.0,1.0,0.0,9.0,0.0,0.0,0.357052594423294,0.00073441001586616,-0.0271000005304813,0.0,-0.1384,0.0,0.0,1.0,41.1663360595703,0.0,0.0,1.0,0.0,4.0,0.0,326.0,13.0,0.0,-54.6587409973145,8.59171597633136,0.0,-9.61176204681396,13.0,0.0,9.91735537190083,0.0,0.0,8.59171581268311,123.782417297363,0.0,0.0,9.91735553741455,8.7854232788086,4.67400217056274,32.9798583984375,0.0,0.0,4.70043992996216,0.304526805877686,0.280607163906097,4.0,3.16958594322205,0.0,0.788445711135864,1.44579076766968,15.2689142227173,1.04686141014099,0.800631642341614,13.8272018432617,1.0,0.0532527789473534,0.400243699550629,0.0,15.5458631515503,0.696923434734344,12.0,0.178874224424362,1.0,12.8269233703613,317.341064453125,0.512992799282074,0.637136876583099,0.109655700623989,11.5224494934082,523.710693359375,0.0,3.59689259529114,0.594861328601837,0.20958337187767,512.449829101562,1.0,0.25,0.696923434734344,0.57235711812973,0.719392836093903,528.439453125,0.0,0.0,0.0,3.0,451.86328125,33.0,0.0,45.060001373291,50.0,44.7833671569824,0.0,3.0,254.480361938477,403.141906738281,2.00999999046326,0.0,0.0,0.0,0.0,585.703186035156,21.3806800842285,0.0,0.393509566783905,2.0,45.280330657959,0.211554288864136,0.0,0.0,-0.335675239562988,2.0,0.0,-0.280891925096512,0.0,0.698651790618896,0.0,0.228386446833611,-0.0493949614465237,0.0,-0.133871123194695,0.0,3.0,0.0970382541418076,1.0,1.0,0.0,12.0,3.40101504325867,4.0,0.0,0.0,153.423599243164,203.708694458008,12.0,10.3624544143677,168.110996246338,0.245303764939308,3.0,0.0,2.62644910812378,0.0,0.0,0.583333333333333,0.0,49.7907981872559,7.0,1.16387748718262,0.0
-InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,9.0,0.868474066257477,0.0,1.65096366405487,4.0,0.0,0.0,63.4203,0.526000022888184,10.8261270523071,0.0,0.552410304546356,0.0,0.0,0.0,0.0,4.0,0.268267840147018,6.87438726425171,4.29743099212646,0.0,0.0,0.0,,6.0,0.0,1.0,7.0,0.0,,0.482632219791412,,0.582626938819885,6.0,,0.0,2.0,0.633457720279694,0.0,0.444444447755814,107.54,172.856231689453,0.0,,6.0,-299.991546630859,,0.226235896348953,0.0,1.29712557792664,12.6733617782593,-34.5983200073242,0.476447463035583,17.0,0.0,8.1850700378418,0.0,6.62176561355591,689.070007324219,4.98015975952148,76.0,6.00548505783081,3.63474225997925,233.0,289.524108886719,0.0,8.56995296478271,3.00026297569275,502.468322753906,3.0,0.0,2.12685418128967,0.0366881564259529,22.0,0.0,19.1368980407715,21.1652641296387,1.35029375553131,3.0,0.800000011920929,0.0,8.0,1.0,0.0,0.242897748947144,0.499707609415054,-0.706900000572205,0.0,0.8933,0.0,0.0,1.0,79.9253234863281,0.0,0.0294329449534416,0.0,0.0,4.0,0.0,556.0,15.0588235294118,0.0,-138.710189819336,8.16326530612245,0.0,-15.9975833892822,15.0588235855103,0.0,5.0176,6.0,0.0240562614053488,8.16326522827148,82.1891479492188,3.0,0.0326073467731476,5.01760005950928,9.12686347961426,5.05559730529785,33.1451034545898,0.0,0.0,5.08746290206909,0.328330636024475,0.177752241492271,11.0,3.16002416610718,0.0,0.626160085201263,1.95212042331696,21.592321395874,1.08669912815094,1.23621702194214,19.9338550567627,0.0,0.0457745790481567,0.820564091205597,0.0,24.9300384521484,1.93999695777893,17.0,0.435204148292542,2.0,26.5386943817139,380.191192626953,0.0,2.45438528060913,0.221346363425255,23.7087574005127,775.865539550781,0.0,0.0,3.31736469268799,0.12090639770031,862.949523925781,0.0,0.200000002980232,0.833333313465118,0.0,0.822247743606567,1093.81860351562,0.0,0.0,0.0,6.0,1106.29382324219,31.0,0.25,95.8600006103516,76.0,49.109245300293,0.0,4.0,116.667869567871,916.787536621094,1.78999996185303,0.0,0.0,0.0,0.0,802.459838867188,28.5776252746582,0.0,0.452524721622467,3.0,55.7635841369629,0.373839944601059,0.0,0.0,-0.139201119542122,3.0,1.0,-0.648798227310181,0.0,0.902887105941772,0.0680413842201233,-0.201133251190186,-0.0748265385627747,0.135508760809898,0.185668662190437,0.0,0.0,-0.107257477939129,0.0,2.0,0.0,17.0,0.36375880241394,3.0,0.0,0.0,133.870254516602,232.331481933594,17.0,9.78640270233154,228.11899471283,0.227257460355759,2.0,0.0,3.55454921722412,0.0,0.0,0.411764705882353,0.0,16.86669921875,7.0,0.397190660238266,0.890898704528809
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,5.0,0.0,0.0,1.88988161087036,0.0,0.0,0.0,46.872,1.20200002193451,7.10426092147827,0.0,0.435548156499863,0.0,0.0,0.0,0.0,0.0,0.168784245848656,5.0206618309021,2.80147123336792,0.0,0.0,0.0,0.147934168577194,6.0,0.0,1.0,0.0,0.0,31.9733581542969,1.08230459690094,11.6328220367432,1.64560723304749,6.0,-0.266621947288513,0.0,0.0,1.70644152164459,0.0,0.400000005960464,79.93,169.564849853516,1.0,11.9985752105713,6.0,-122.133926391602,7.1883978843689,0.280033528804779,0.0,1.16466879844666,6.97469139099121,-17.6567611694336,0.560336410999298,10.0,0.0,4.86017322540283,0.0,4.38119268417358,234.029998779297,3.47673320770264,52.0,3.96540641784668,3.03493571281433,87.0,219.157272338867,0.0,5.24148273468018,2.23297476768494,157.854293823242,1.0,0.0,1.11094164848328,0.0573158785700798,11.0,0.0,12.8724489212036,17.3299903869629,0.679283082485199,2.0,0.666666686534882,1.0,4.0,0.0,0.0,0.723287105560303,3.64580845832825,1.90939998626709,0.0,2.585,0.0,0.0,0.0,65.9136047363281,0.0,0.0510310381650925,0.0,0.0,0.0,0.0,108.0,6.69421487603306,0.0,-47.4761581420898,2.56,0.0883883461356163,-6.86357402801514,6.69421482086182,1.0,1.2409972299169,10.0,0.248425260186195,2.55999994277954,7.56927490234375,4.0,0.27322855591774,1.24099719524384,6.95313692092896,4.46010112762451,23.8875503540039,0.0,0.0,4.32192802429199,0.235972762107849,0.0194722004234791,7.0,4.12341165542603,0.0,0.563789069652557,2.80100440979004,22.6154937744141,0.406085163354874,2.28867197036743,16.3417263031006,0.0,0.0445819497108459,1.49891066551208,0.0,29.0266227722168,1.23289024829865,11.0,0.654291927814484,0.0,18.011510848999,381.15283203125,0.0,2.06390786170959,0.352175980806351,11.1755409240723,866.390319824219,0.0,0.0,2.40370297431946,0.180335879325867,995.009033203125,0.0,0.0,0.622008442878723,0.0,0.980527818202972,1327.99682617188,0.0,0.0,0.0,2.0,900.668579101562,17.0,0.0833333358168602,79.9300003051758,52.0,21.6750888824463,0.0,3.0,49.5924301147461,452.048797607422,1.89999997615814,0.0,0.0,0.0,0.0,279.988220214844,11.1436586380005,0.0,0.0788777470588684,1.0,34.9867515563965,0.436210960149765,0.096225045621395,0.0,-0.0670983344316483,1.0,0.0,-0.314193397760391,0.0,0.888860642910004,0.315641134977341,0.0322421565651894,-0.0454225800931454,0.398271471261978,-0.00359984207898378,0.0,0.0,-0.000906560278963298,0.0,0.0,0.0,11.0,3.86572766304016,1.0,1.0,0.0,85.191276550293,61.3614540100098,11.0,6.73655033111572,162.218000411987,0.370110929012299,0.0,0.0,1.67641198635101,0.0,0.0,0.0,0.0,52.7841987609863,0.0,0.407186955213547,0.0
-InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,7.0,1.0,0.0,3.30192732810974,0.0,0.0,7.55952644348145,77.4985,0.83899998664856,7.0580735206604,0.0,0.464064836502075,6.0,0.0,3.0,0.0,2.0,0.345979988574982,3.31930589675903,1.85583066940308,0.0,0.0,0.0,0.304918348789215,0.0,4.0,0.0,0.0,0.0,34.9739608764648,9.08245372772217,15.4540147781372,15.621696472168,0.0,-0.268806308507919,0.0,1.0,24.7674980163574,0.0,0.428571432828903,54.74,349.051452636719,2.0,11.9985370635986,2.0,-549.405944824219,6.21937036514282,0.102713726460934,1.0,1.22827422618866,14.2151784896851,-54.9349746704102,0.418229401111603,19.0,0.0,8.68641090393066,0.0,9.24059295654297,387.100006103516,9.30235195159912,116.0,0.333333343267441,7.27009391784668,233.0,156.568572998047,0.0,3.61440801620483,5.66476678848267,246.438461303711,0.0,2.28942847251892,4.1942982673645,0.217283338308334,48.0,0.0,17.2892417907715,22.5623912811279,2.62153148651123,0.0,0.75,0.0,6.0,0.0,0.0,2.58697009086609,4.69155597686768,2.16599988937378,0.324377715587616,4.5555,0.0,0.0,2.0,176.487411499023,0.0,2.7034707069397,0.0,0.0,2.0,1.04105067253113,552.0,13.9591836734694,0.0,-277.790649414062,3.79985390796202,0.0729166641831398,-27.7762241363525,13.9591836929321,0.0,1.28,0.0,0.559097230434418,3.79985380172729,86.2587203979492,0.0,2.00970911979675,1.27999997138977,13.964129447937,8.01819896697998,38.2267570495605,0.0,0.0,5.24792766571045,0.312431693077087,0.17059987783432,4.0,8.38204193115234,0.0,0.309656590223312,8.65906715393066,73.7276840209961,0.487398535013199,6.34332323074341,41.0438079833984,2.0,0.0446232184767723,4.55907297134399,0.0,78.3642349243164,8.81329822540283,21.0,3.02201986312866,0.0,150.923797607422,419.361297607422,0.0,15.4800176620483,1.58294546604156,116.366928100586,2393.1748046875,0.0,0.0,25.0794887542725,0.193659320473671,3104.47412109375,0.0,0.0,2.68506097793579,0.0,0.82940012216568,5348.9775390625,0.291666656732559,0.0,0.0,3.0,5719.56689453125,25.0,2.39035105705261,,116.0,34.0754165649414,0.0,3.0,-192.482894897461,3216.63842773438,1.35000002384186,0.5,0.869608223438263,0.0,0.0,795.844421386719,15.7919597625732,0.0,0.576154470443726,0.0,77.4973678588867,0.69034343957901,0.0833333358168602,2.38110160827637,-0.269755870103836,0.0,0.0,-1.08659851551056,0.0,0.686444163322449,0.599595069885254,0.220078513026237,-0.108648732304573,2.0660080909729,-0.249364987015724,0.0,0.0,-0.13114607334137,0.0,0.0,1.0,21.0,10.8311195373535,3.0,1.0,0.0,79.1642074584961,124.604217529297,21.0,11.4079971313477,400.88099193573,0.170144110918045,0.0,0.0,2.20516586303711,6.0,0.0,0.0,0.0,76.9888000488281,0.0,1.53360176086426,0.0
-InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,14.0,1.40261256694794,0.0,6.65250492095947,7.0,1.0,0.0,98.06,-0.727999985218048,17.3688488006592,0.0,0.482696622610092,0.0,1.0,0.0,0.0,2.0,0.429143100976944,9.50166034698486,4.38420724868774,0.0,2.0,1.0,0.295108914375305,12.0,0.0,1.0,7.0,0.0,31.9720726013184,1.5876008272171,12.4151363372803,2.12308406829834,12.0,-0.396377384662628,0.0,3.0,2.16368913650513,0.0,0.5,148.45,306.475067138672,1.0,11.9966688156128,8.0,-830.523254394531,4.85201644897461,0.160288855433464,1.0,1.3418060541153,20.3111896514893,-56.7121887207031,0.429966360330582,28.0,0.0,13.2420206069946,0.0,12.8817749023438,1548.10998535156,9.37035274505615,146.0,4.62235593795776,8.04379558563232,642.0,411.476013183594,0.0,12.0524072647095,5.36668014526367,1115.06750488281,2.0,0.0,3.72085690498352,0.1500343978405,41.0,0.0,35.5637245178223,31.6617412567139,2.05632495880127,5.0,1.0,0.0,13.0,0.0,0.0,1.03127980232239,0.242359295487404,-0.492300003767014,0.0361295826733112,2.2538,0.0,0.0,2.0,220.034103393555,1.0,0.120112083852291,1.0,0.0,4.0,0.0104297120124102,2166.0,22.68,0.117851130664349,-596.275085449219,9.87128177393186,0.0481125228106976,-40.7165794372559,22.6800003051758,0.0,6.25,12.0,0.0662677958607674,9.87128162384033,239.574127197266,5.0,0.09514681994915,6.25,15.5755205154419,9.08284759521484,54.0342750549316,0.0,0.0,5.80735492706299,0.302913814783096,0.333691447973251,22.0,6.9802942276001,0.0,0.573125422000885,4.45881652832031,40.2145195007324,1.55312466621399,2.91389632225037,42.0518951416016,2.0,0.0441001355648041,1.62744808197021,0.0,54.3676795959473,4.5581202507019,30.0,0.92382663488388,1.0,56.9344596862793,478.376953125,0.25,7.99364805221558,0.474924474954605,64.0801010131836,1861.99328613281,2.38110160827637,1.63700199127197,10.3198261260986,0.108842618763447,2162.95556640625,0.0,0.0,2.81438660621643,3.20187377929688,0.666308581829071,2965.01293945312,0.20412415266037,0.0,0.0,10.0,2982.59912109375,46.0,0.428855359554291,144.960006713867,146.0,236.102783203125,0.0,10.0,105.000953674316,2940.3896484375,2.11999988555908,0.333333343267441,0.0833333358168602,0.0,0.0,1945.5908203125,88.4618148803711,0.20412415266037,0.937405407428741,2.0,88.3739318847656,0.426874577999115,0.144337564706802,0.0,-0.605405449867249,2.0,0.0,-1.1567964553833,0.0,0.676092743873596,0.234708055853844,0.329416751861572,-0.0789917185902596,0.405420333147049,-0.195908635854721,0.0,2.0,-0.171052351593971,0.0,1.0,0.0,30.0,0.0,10.0,2.0,2.0,295.419647216797,800.56396484375,30.0,22.7315807342529,388.275993347168,0.138440653681755,0.0,0.0,5.26126432418823,0.0,0.0,0.233333333333333,0.0,102.546501159668,7.0,2.60592484474182,1.42381393909454
-InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,13.0,0.689297556877136,0.0,4.08755731582642,9.0,0.0,0.0,92.0715,2.65799999237061,16.1994285583496,0.0,0.509391665458679,0.0,0.0,0.0,0.0,5.0,0.490965664386749,9.47926330566406,1.94501268863678,0.0,0.0,0.0,0.294602245092392,0.0,1.0,2.0,9.0,0.0,31.9720726013184,2.61995220184326,9.80726623535156,4.07311487197876,0.0,-0.316130459308624,0.0,1.0,4.07837963104248,0.0,0.461538463830948,126.08,119.513000488281,4.0,11.8900003433228,0.0,-287.365295410156,4.83201503753662,0.188870266079903,2.0,1.55565309524536,17.7422771453857,-27.8222103118896,0.555295765399933,24.0,0.0,11.4191637039185,1.0,10.2508754730225,2257.10009765625,7.88268327713013,120.0,1.69931519031525,7.01139497756958,479.0,547.450256347656,0.0,6.61022710800171,4.58843755722046,1316.3271484375,2.0,0.0,3.51067733764648,0.184753105044365,36.0,0.0,47.5517959594727,26.2236270904541,2.48788237571716,0.0,0.857142865657806,0.0,12.0,0.0,0.0,1.51140880584717,0.6146559715271,0.783999979496002,0.111803397536278,3.5413,0.0,0.0,4.0,79.7107772827148,1.0,0.110842280089855,0.0,0.0,10.0,0.0,1417.0,20.3136,0.0,-191.662094116211,9.08734693877551,0.0527046285569668,-18.5563907623291,20.3136005401611,0.0,5.25,10.0,0.115565717220306,9.08734703063965,99.9217681884766,0.0,0.192579939961433,5.25,16.3997764587402,11.0057945251465,57.150203704834,0.0,0.0,5.58496236801147,0.230086550116539,0.149816006422043,5.0,8.6869421005249,0.0,0.820810198783875,6.5478982925415,40.7304763793945,1.97361278533936,5.16771030426025,41.3741683959961,1.0,0.0393179506063461,2.78211879730225,0.0,54.9052658081055,3.9933443069458,25.0,1.99843728542328,0.0,53.6489486694336,567.041442871094,0.651808023452759,6.89803838729858,1.25908553600311,55.4028015136719,1402.91235351562,0.333333343267441,3.82593703269958,8.11601543426514,0.122472636401653,1628.02722167969,1.0,1.41421353816986,2.07172155380249,3.81720590591431,0.85018402338028,2281.82055664062,0.176776692271233,0.0,0.0,8.0,2251.8583984375,52.0,0.27578341960907,,120.0,196.801284790039,1.0,9.0,427.937225341797,2099.09521484375,1.89999997615814,1.47470700740814,0.0,0.0,0.0,1603.69250488281,74.857551574707,0.0,0.847825825214386,0.0,54.0458374023438,0.179189786314964,0.096225045621395,0.0,-0.593276083469391,0.0,0.0,-0.430856287479401,0.0,0.786815822124481,0.259679704904556,0.409922629594803,-0.0417147576808929,0.4231236577034,-0.496214866638184,0.0,4.0,0.368841022253036,0.0,0.0,0.0,25.0,0.161923483014107,8.0,2.0,0.0,365.129180908203,877.941833496094,25.0,17.4901962280273,353.210995674133,0.131339818239212,2.0,0.0,3.72727060317993,0.0,0.0,0.36,0.0,91.6577987670898,9.0,2.99289488792419,0.0
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,8.0,0.5,0.0,0.0,12.0,2.0,0.25,53.1588,2.26799988746643,9.24320983886719,0.0,0.514620780944824,0.0,0.0,1.0,0.0,0.0,0.375760793685913,5.8908314704895,9.8550786972046,0.0,0.0,0.0,0.303534626960754,0.0,1.0,0.0,4.0,0.0,31.972677230835,1.82388865947723,10.9956121444702,1.03849744796753,0.0,-0.32416495680809,0.0,0.0,0.300362586975098,0.0,0.5,79.48,124.720703125,0.0,11.9984836578369,0.0,-140.998275756836,4.48403167724609,0.227985858917236,0.0,1.44275665283203,9.61288452148438,-24.88649559021,0.552375078201294,12.0,0.0,5.51516723632812,0.0,4.92341566085815,493.049987792969,3.20450711250305,50.0,0.0,1.30997800827026,135.0,271.085052490234,0.0,0.333333343267441,0.719861328601837,306.464965820312,1.0,1.0,0.615999102592468,0.0889810994267464,12.0,0.0,20.8208980560303,16.7505016326904,0.31856843829155,0.0,1.0,0.0,7.0,0.0,0.0,1.64897918701172,2.21414399147034,1.48800003528595,0.353553384542465,1.6742,0.0,0.0,1.0,49.3651733398438,1.0,0.0,0.0,0.0,2.0,0.0,233.0,12.0,0.0,-55.8079299926758,5.61224489795918,0.0,-9.85021877288818,12.0,1.0,6.25,0.0,0.0,5.61224508285522,86.4119873046875,0.0,0.0,6.25,8.55198383331299,4.66511678695679,28.3591022491455,0.0,0.0,4.58496236801147,0.273704409599304,0.218319177627563,6.0,4.09999752044678,0.0,0.684894144535065,2.37295699119568,20.3966674804688,0.774281203746796,0.442390441894531,16.0557765960693,1.0,0.0423200055956841,0.196669667959213,0.0,21.5552196502686,1.94990611076355,11.0,0.120067939162254,1.0,16.3555641174316,309.393768310547,1.37001347541809,1.55556845664978,0.0668714940547943,12.0512313842773,637.70361328125,0.333333343267441,1.43721640110016,0.837906002998352,0.268463432788849,651.527893066406,0.0,0.0,1.49578189849854,0.961124539375305,0.781680822372437,762.169738769531,0.25,2.14913988113403,0.0,5.0,582.986389160156,26.0,0.0,79.4800033569336,50.0,43.329776763916,0.0,5.0,146.364349365234,389.864227294922,1.67999994754791,0.0,0.0,0.0,0.0,447.463226318359,21.8290710449219,0.0,0.290997445583344,1.0,41.6369972229004,0.315105825662613,0.0,0.0,-0.213393092155457,1.0,0.0,-0.356230974197388,1.0,0.882331848144531,0.0,0.0626395270228386,-0.0628755316138268,0.0,0.0446662381291389,0.0,4.0,-0.0251282285898924,0.0,1.0,0.0,11.0,2.12758898735046,2.0,0.0,0.0,107.297027587891,121.300590515137,11.0,6.62994527816772,176.15599822998,0.286701619625092,3.0,0.0,2.5299072265625,0.0,0.0,0.363636363636364,0.0,50.0533981323242,4.0,0.822471022605896,0.0
-InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,8.0,0.0,0.0,2.38110160827637,3.0,1.0,1.35923540592194,59.7012,0.728999972343445,16.3651847839355,0.0,0.542680382728577,0.0,0.0,1.0,0.0,1.0,0.356127053499222,13.4723539352417,5.11451101303101,0.0,0.0,0.0,,0.0,0.0,1.0,2.0,0.0,,2.73846316337585,,2.89687371253967,0.0,,1.0,1.0,2.95561647415161,0.0,0.5,97.8,147.927352905273,1.0,,0.0,-235.116333007812,,0.367424488067627,0.0,1.57573628425598,12.7925291061401,-25.6319770812988,0.676928877830505,17.0,0.0,7.80354881286621,0.0,8.26281833648682,953.070007324219,6.1475887298584,92.0,0.0,4.90226936340332,222.0,360.566040039062,0.5,1.70914804935455,3.14830327033997,573.085205078125,2.0,0.16666667163372,2.09258341789246,0.0564976893365383,25.0,0.0,26.4425182342529,19.952507019043,1.39471399784088,0.0,1.0,0.0,7.0,0.0,0.0,1.85454320907593,1.70276403427124,1.30490005016327,0.25,1.0287,0.0,0.0,0.0,75.2200775146484,1.0,0.507212281227112,0.0,0.0,5.0,0.136930644512177,499.0,13.4320987654321,0.0,-119.555107116699,4.59183673469388,0.102062076330185,-13.03369140625,13.4320983886719,0.0,2.56,5.0,0.15416607260704,4.59183692932129,84.3271789550781,0.0,0.249434188008308,2.55999994277954,11.1535177230835,6.18499040603638,37.8394813537598,0.0,0.0,5.08746290206909,0.120269663631916,0.165837317705154,9.0,6.10947704315186,0.0,0.709087014198303,3.87813925743103,26.1166439056396,1.12702584266663,2.48185706138611,23.6932239532471,3.0,0.039238478988409,1.46216881275177,0.0,39.5535697937012,4.23862504959106,18.0,0.949123322963715,1.0,37.7505989074707,424.166229248047,1.5,6.03250598907471,0.514373302459717,34.6328277587891,1264.86157226562,1.0,0.781589925289154,7.43967914581299,0.179376974701881,1500.99938964844,2.0,1.20855021476746,2.45199537277222,4.05589056015015,0.834162712097168,2182.4951171875,0.288675129413605,2.45915269851685,0.0,6.0,1793.2412109375,34.0,0.767368495464325,,92.0,81.6755065917969,0.0,7.0,212.638702392578,1524.88513183594,1.78999996185303,0.0,0.144337564706802,0.0,0.0,808.201538085938,40.7930526733398,0.0,0.409628808498383,1.0,45.5844841003418,0.290913015604019,0.196418553590775,0.0,-0.317817628383636,1.0,0.0,-0.462378352880478,0.0,0.971484005451202,0.408030122518539,0.284503877162933,-0.0504076890647411,0.725299835205078,-0.255518347024918,0.0,4.0,0.0617328770458698,0.0,1.0,0.0,18.0,0.908227384090424,6.0,2.0,0.0,183.345458984375,291.410034179688,18.0,10.1457185745239,240.202997207642,0.236302256584167,0.0,0.0,1.96823513507843,0.0,0.0,0.111111111111111,0.0,53.0139007568359,2.0,0.92459511756897,0.25
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,2.0,0.0,0.0,0.0,4.0,0.0,0.0,10.9865,0.0520000010728836,,0.0,,1.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,0.0,0.456398069858551,0.0,0.0,0.0,0.0,0.0,78.9190368652344,0.0,5.15380620956421,0.0,0.0,-0.202541187405586,0.0,2.0,0.0,0.0,0.5,57.2,,0.0,15.9934177398682,0.0,,4.45219135284424,,0.0,,3.5773503780365,,,4.0,0.0,1.73205077648163,0.0,1.73205077648163,3.03999996185303,0.0,12.0,0.0,0.0,9.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,6.74399995803833,,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.70677649974823,-0.840699970722198,0.0,0.4892,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,9.0,4.0,0.0,,1.33333333333333,0.0,,4.0,0.0,0.0,0.0,0.0,1.33333337306976,,0.0,0.0,,2.78045749664307,1.60356748104095,5.45599985122681,1.0,0.0,3.0,,,4.0,0.327326834201813,0.0,,0.0,49.5814971923828,,0.0,26.5859260559082,0.0,,0.0,0.0,5.32340717315674,0.0,3.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,88.1253967285156,0.0,0.0,0.0,,69.4881134033203,0.0,0.0,0.577350258827209,0.0,,62.2679405212402,0.0,0.0,0.0,2.0,0.0,4.0,0.0,57.2000007629395,12.0,,0.0,3.0,,0.0,1.01999998092651,0.0,0.0,0.0,0.0,,,0.0,0.193335801362991,0.0,,,0.0,0.0,-0.145001843571663,1.0,0.0,,0.0,,0.0,0.0483339503407478,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,,3.0,0.0,0.0,,,3.0,,127.90099811554,,0.0,0.0,,0.0,0.0,0.0,0.0,2.88579988479614,0.0,,1.5
-InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,9.0,0.0,0.0,4.64039134979248,5.0,0.0,1.70639371871948,86.1617,6.89300012588501,14.0191354751587,0.0,0.434224784374237,0.0,0.0,1.0,0.0,1.0,0.460072726011276,10.0386638641357,0.944499492645264,0.0,0.0,1.0,,6.0,0.0,1.0,6.0,0.0,,2.04905915260315,,2.01285099983215,6.0,,1.0,4.0,2.40606212615967,0.0,0.444444447755814,103.67,227.751815795898,1.0,,5.0,-276.163879394531,,0.287051528692245,2.0,1.49338066577911,16.3698787689209,-24.6406688690186,0.599083125591278,21.0,0.0,9.57360458374023,0.0,9.7630729675293,1344.06994628906,6.52206563949585,104.0,0.814325273036957,4.64146614074707,279.0,390.448486328125,0.25,6.73137187957764,4.10508346557617,473.444183349609,1.0,0.987950623035431,3.448486328125,0.107293076813221,33.0,0.0,26.1293468475342,12.1285762786865,1.5655118227005,4.0,0.800000011920929,0.0,8.0,2.0,0.0,1.80359256267548,0.650926232337952,0.80680000782013,0.25,5.0573,0.0,0.0,0.0,140.796234130859,0.0,0.303791433572769,0.0,0.0,5.0,0.0833333358168602,860.0,19.047619047619,0.0,-170.724594116211,7.51300728407908,0.0,-15.2328681945801,19.0476188659668,0.0,5.0,6.0,0.020833333954215,7.51300716400146,4.06443548202515,2.0,0.0394672341644764,5.0,12.9665775299072,6.81359148025513,45.1506538391113,0.0,0.0,5.39231729507446,0.176638230681419,0.00657462561503053,13.0,6.10735082626343,0.0,0.631588995456696,3.35925102233887,25.1778411865234,0.765842735767365,1.82914900779724,23.878604888916,0.0,0.0196191687136889,1.37451136112213,0.0,35.206787109375,4.61527395248413,21.0,0.86203408241272,0.0,37.5400085449219,614.135864257812,2.01734018325806,5.68533277511597,0.395332753658295,40.3938865661621,1244.02990722656,0.0,3.86907005310059,8.55862236022949,0.12104107439518,1439.55334472656,0.0,0.666666686534882,2.87395310401917,6.42411088943481,0.993425369262695,2030.50219726562,0.288675129413605,2.23528242111206,0.0,5.0,2112.72265625,42.0,0.816289365291595,80.3099975585938,104.0,95.0941772460938,0.0,1.0,162.696670532227,1962.6748046875,2.23000001907349,0.0,0.144337564706802,0.0,0.0,749.608093261719,43.6833763122559,0.0,0.174059242010117,1.0,36.7692451477051,0.368411034345627,0.0,0.0,-0.00600162800401449,1.0,2.0,-0.446722358465195,0.0,0.797964692115784,0.0555555559694767,-0.068744421005249,-0.0398587137460709,0.131211519241333,-0.0349917598068714,0.0,5.0,0.0696978643536568,1.0,0.0,0.0,21.0,0.430143386125565,1.0,0.0,0.0,241.375381469727,292.683349609375,21.0,7.49788951873779,274.170993804932,0.232381477952003,4.0,0.0,2.47631502151489,0.0,0.0,0.285714285714286,0.0,46.3053016662598,6.0,1.50415623188019,1.44224953651428
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,9.0,0.57235711812973,0.0,0.5,8.0,0.0,0.0,69.046,1.46399998664856,13.9564914703369,0.0,0.437378704547882,0.0,0.0,0.0,0.0,1.0,0.501091122627258,9.67832946777344,3.34770512580872,0.0,0.0,0.0,0.309434205293655,0.0,0.0,1.0,6.0,0.0,31.9742698669434,4.84628915786743,11.3674831390381,4.73431158065796,0.0,-0.355085611343384,0.0,1.0,2.88943338394165,0.0,0.444444447755814,158.02,152.769134521484,1.0,11.9985847473145,0.0,-262.039337158203,5.21768760681152,0.270098239183426,0.0,1.53925764560699,12.1817979812622,-23.9282188415527,0.600787818431854,16.0,0.0,7.54215383529663,1.0,6.53948402404785,601.099975585938,5.5490779876709,76.0,0.0,3.34803152084351,220.0,393.418090820312,0.0,0.81649661064148,2.1934506893158,674.815673828125,1.0,0.0,1.46130645275116,0.119144544005394,21.0,0.0,30.8576908111572,20.5620002746582,0.777895987033844,0.0,0.800000011920929,0.0,8.0,0.0,0.0,2.52608823776245,5.2399787902832,2.28909993171692,0.335410207509995,2.172,0.0,0.0,3.0,83.4405517578125,0.0,0.0395284704864025,0.0,0.0,0.0,0.0,471.0,14.0625,0.0,-143.122528076172,6.07438016528926,0.079056940972805,-13.0692882537842,14.0625,2.0,3.76923076923077,5.0,0.120451420545578,6.07438039779663,79.2063751220703,0.0,0.159559890627861,3.76923084259033,12.3805389404297,9.28397274017334,36.96630859375,0.0,0.0,5.0,0.187391117215157,0.145016893744469,4.0,10.0856027603149,0.0,0.720298945903778,8.24663734436035,43.8515243530273,1.23550248146057,4.28214693069458,40.168758392334,1.0,0.0376464314758778,2.86309313774109,0.0,56.9230194091797,3.23994326591492,16.0,2.40738558769226,0.0,42.0769119262695,466.980865478516,0.436790227890015,3.72170567512512,1.74768614768982,33.4333229064941,1121.36865234375,0.0,0.696238338947296,2.95650362968445,0.162674844264984,1267.97473144531,1.0,1.0,1.53326976299286,1.22054314613342,0.85498309135437,1659.59936523438,0.176776692271233,0.0,0.0,7.0,1393.51989746094,29.0,0.117851130664349,,76.0,101.800537109375,1.0,9.0,240.648956298828,1041.43579101562,1.01999998092651,0.650697648525238,0.0,0.0,0.0,936.855041503906,45.7543258666992,0.0,0.716129004955292,0.0,44.4902191162109,0.279701054096222,0.096225045621395,0.0,-0.558658480644226,0.0,0.0,-0.479760974645615,0.0,0.76536762714386,0.232307806611061,0.404795527458191,-0.0438095554709435,0.300349175930023,-0.377963572740555,0.0,3.0,0.273106426000595,0.0,0.0,0.0,16.0,1.04364454746246,6.0,1.0,0.0,214.879943847656,368.575714111328,16.0,11.2307024002075,291.251001358032,0.206955119967461,0.0,0.0,2.61532258987427,0.0,0.0,0.375,0.0,70.3099975585938,6.0,1.66283977031708,0.0
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,6.0,0.0,0.0,1.65096366405487,2.0,0.0,0.0,43.9584,0.80400002002716,8.39206123352051,0.0,0.453520476818085,0.0,0.0,0.0,0.0,0.0,0.170129239559174,4.90458345413208,6.03965187072754,0.0,0.0,0.0,0.0954993069171906,6.0,0.0,0.0,2.0,0.0,15.9982604980469,0.428021252155304,8.16245365142822,0.453245371580124,6.0,-0.375904411077499,0.0,0.0,0.409003227949142,0.0,0.5,44.48,75.7248764038086,0.0,11.9962921142578,6.0,-80.6502838134766,4.76334571838379,0.188323482871056,0.0,1.09288465976715,8.26758480072021,-17.475025177002,0.469234943389893,11.0,0.0,5.27438688278198,0.0,4.23293828964233,374.029998779297,3.57280492782593,50.0,1.65096366405487,2.45243382453918,101.0,283.5869140625,0.0,5.85380077362061,1.80933880805969,302.032379150391,1.0,0.0,0.996030151844025,0.0197767056524754,14.0,0.0,15.1972770690918,18.2634716033936,0.336787670850754,3.0,1.0,0.0,5.0,0.0,0.0,0.210300281643867,0.624890267848969,-0.790499985218048,0.0,1.286,0.0,0.0,2.0,27.2088413238525,0.0,0.0196418557316065,0.0,0.0,0.0,0.0,154.0,9.09090909090909,0.0,-28.9785976409912,4.13265306122449,0.0,-6.27898263931274,9.09090900421143,0.0,2.21453287197232,6.0,0.0240562614053488,4.13265323638916,50.4401588439941,3.0,0.0335307456552982,2.21453285217285,6.6258978843689,3.25145387649536,24.1187229156494,0.0,0.0,4.45943164825439,0.395791977643967,0.140379920601845,9.0,2.10788059234619,0.0,0.789250254631042,1.44064462184906,12.9089260101318,0.840585768222809,0.8184415102005,12.494553565979,0.0,0.0508290342986584,0.483134061098099,0.0,15.660737991333,1.51372230052948,11.0,0.205387279391289,0.0,16.214204788208,308.871643066406,0.16666667163372,1.93947446346283,0.0588427148759365,10.7710237503052,510.352600097656,0.0,1.66881787776947,2.29637384414673,0.116597458720207,557.997375488281,0.0,0.0,0.606493055820465,1.91031968593597,0.859620094299316,707.550170898438,0.0,0.0,0.0,3.0,633.414123535156,22.0,0.117851130664349,44.4799995422363,50.0,28.7516613006592,0.0,3.0,207.862045288086,351.588073730469,2.00999999046326,0.25,0.0,0.0,1.0,382.682678222656,17.6558876037598,0.0,0.322332561016083,1.0,35.7384986877441,0.210749760270119,0.0,0.0,-0.169906988739967,0.0,0.0,-0.224457651376724,0.0,0.781935453414917,0.0680413842201233,-0.0237864553928375,-0.0486347116529942,0.164266422390938,-0.00238554505631328,0.0,2.0,0.0848810449242592,0.0,0.0,0.0,11.0,2.62580323219299,1.0,0.0,0.0,101.896125793457,108.523803710938,11.0,6.56228113174438,142.09299659729,0.327276051044464,0.0,0.0,3.32151055335999,0.0,0.0,0.181818181818182,0.0,47.7925987243652,2.0,0.165967330336571,0.0
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,4.0,0.0,0.0,0.0,6.0,0.0,0.0,20.1784,-1.87999999523163,4.15860605239868,0.0,0.422843456268311,0.0,0.0,0.0,0.0,2.0,0.296561598777771,2.66000962257385,15.5134792327881,0.0,0.0,0.0,0.100982584059238,0.0,0.0,0.0,2.0,0.0,15.9987001419067,0.115470051765442,6.06800413131714,0.0258198883384466,0.0,-0.417763918638229,0.0,0.0,0.0,0.0,0.5,60.69,100.872138977051,1.0,11.9965486526489,0.0,-118.404502868652,3.80696511268616,0.229729771614075,1.0,1.21734035015106,4.99156379699707,-39.4959678649902,0.49793529510498,6.0,0.0,2.80806040763855,0.0,1.92166829109192,139.029998779297,1.39384686946869,20.0,0.5,0.288675129413605,29.0,226.55696105957,0.0,2.0,0.0,265.934326171875,3.0,0.0,0.0,0.10782004147768,4.0,0.0,8.74565601348877,28.0086727142334,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.129099443554878,1.98274564743042,-1.40810000896454,0.0,-1.6681,0.0,0.0,0.0,33.0284729003906,0.0,0.0,0.0,0.0,2.0,0.0,31.0,6.0,0.0,-38.7690811157227,3.2,0.0,-12.9321298599243,6.0,0.0,3.0,0.0,0.0,3.20000004768372,195.067825317383,0.0,0.0,3.0,3.33320450782776,1.707151055336,13.0203437805176,0.0,0.0,3.58496260643005,0.25254026055336,0.595755875110626,0.0,1.01897192001343,0.0,0.691926777362823,0.421498209238052,8.32340717315674,0.812189042568207,0.0577350258827209,5.99627590179443,0.0,0.0855411812663078,0.0,0.0,6.32836771011353,0.577350258827209,5.0,0.0,3.0,6.21312189102173,132.361282348633,0.0,0.288675129413605,0.0,1.77446901798248,140.110855102539,0.0,0.0,0.0,0.179192587733269,130.602203369141,0.0,0.0,0.288675129413605,0.0,0.404244095087051,119.19588470459,0.0,0.0,0.0,3.0,72.5615386962891,14.0,0.0,60.689998626709,20.0,9.8683738708496,0.0,3.0,125.684829711914,14.5547018051147,1.46000003814697,0.0,0.0,0.0,0.0,384.338836669922,4.45717811584473,0.0,0.285273432731628,3.0,67.504638671875,0.308073222637177,0.0,0.0,-0.0475455746054649,3.0,0.0,-0.361618757247925,0.0,0.770256698131561,0.0,-0.142636716365814,-0.120624482631683,0.0,0.0,0.0,0.0,0.0475455746054649,0.0,3.0,0.0,5.0,4.28916358947754,3.0,0.0,0.0,74.1813430786133,87.0746459960938,5.0,9.17085456848145,84.0299978256226,0.334810435771942,3.0,0.0,1.05021548271179,0.0,0.0,0.4,0.0,20.5160999298096,2.0,0.448381096124649,0.908560276031494
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,7.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,56.888,3.44000005722046,9.5889892578125,0.0,0.551014602184296,1.0,0.0,0.0,0.0,0.0,0.553493320941925,7.26391744613647,14.2974767684937,0.0,0.0,2.0,0.121401526033878,12.0,0.0,0.0,1.0,0.0,34.9693794250488,0.582054376602173,9.8885726928711,0.747986555099487,12.0,-0.178486093878746,0.0,0.0,0.831622838973999,0.0,0.428571432828903,0.0,224.696914672852,0.0,11.9985237121582,10.0,-143.375701904297,6.27624130249023,0.318145185709,0.0,1.66480112075806,9.09601211547852,-17.6215496063232,0.560293197631836,13.0,0.0,6.36017322540283,0.0,5.42994737625122,373.010009765625,4.29345321655273,64.0,12.5845041275024,3.51475310325623,153.0,211.270858764648,0.0,11.6507186889648,2.78210639953613,134.808731079102,0.0,0.0,1.44117164611816,0.039402786642313,16.0,0.0,10.2588634490967,13.2769212722778,0.93403172492981,3.0,0.75,0.0,6.0,0.0,0.0,0.355648905038834,7.75232648849487,2.78430008888245,0.0,4.007,0.0,0.0,0.0,97.9606170654297,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,246.0,9.55102040816327,0.0,-62.5071830749512,4.48148148148148,0.0,-7.68242788314819,9.55102062225342,0.0,2.47933884297521,12.0,0.0598527938127518,4.48148155212402,0.0,9.0,0.0614234358072281,2.47933888435364,7.83004570007324,4.54899740219116,29.3011379241943,0.0,0.0,4.70043992996216,0.203070282936096,0.0,12.0,3.31280851364136,0.0,0.484602004289627,2.166836977005,20.7127532958984,0.309217184782028,1.48893344402313,15.9517374038696,0.0,0.0304539054632187,0.984832167625427,0.0,21.9034748077393,1.29197371006012,14.0,0.444089740514755,0.0,19.9034748077393,435.9677734375,0.0,1.99603021144867,0.233293190598488,15.9034748077393,839.405395507812,0.0,0.0,2.63352584838867,0.114716917276382,944.616516113281,0.0,0.0,0.622008442878723,0.0,1.0,1209.32849121094,0.0,0.0,0.0,0.0,1067.81201171875,22.0,0.0833333358168602,0.0,64.0,32.5581359863281,0.0,0.0,-13.4260540008545,752.191955566406,2.67000007629395,0.0,0.0,0.0,0.0,278.184417724609,17.6248588562012,0.0,0.0253396593034267,0.0,30.8984699249268,0.515397965908051,0.0,0.0,-0.00823045987635851,0.0,0.0,-0.328867644071579,0.0,0.727210640907288,0.185395404696465,-0.00412112940102816,-0.0404193848371506,0.190371423959732,-0.000300812884233892,0.0,0.0,-1.72765703609912e-05,0.0,0.0,0.0,14.0,0.541153848171234,0.0,0.0,0.0,92.107292175293,58.7722625732422,14.0,5.78831005096436,179.584995269775,0.204338550567627,0.0,0.0,1.94723880290985,1.0,0.0,0.0714285714285714,0.0,64.1875991821289,1.0,0.377832919359207,0.0
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,5.0,0.0,0.0,0.0,0.0,0.0,0.0,41.9721,0.778999984264374,5.93381071090698,0.0,0.47289702296257,0.0,0.0,0.0,0.0,2.0,0.412653386592865,3.48981189727783,3.0277259349823,0.0,0.0,0.0,0.103952571749687,0.0,0.0,0.0,0.0,0.0,31.9733581542969,1.64162218570709,11.9333152770996,1.45725953578949,0.0,-0.28320986032486,0.0,0.0,2.01772618293762,0.0,0.400000005960464,65.07,125.463592529297,0.0,11.9985990524292,0.0,-84.6670303344727,6.4361834526062,0.191092401742935,0.0,1.46105265617371,6.85337114334106,-7.73711395263672,0.575502216815948,9.0,0.0,4.19837713241577,1.0,3.87279200553894,289.040008544922,2.86036610603333,42.0,0.5,1.81676292419434,67.0,228.378921508789,0.5,1.0,1.33160018920898,154.117736816406,0.0,0.0,0.504473328590393,0.138230204582214,10.0,0.0,18.3120708465576,10.7978792190552,0.0680413842201233,0.0,0.666666686534882,0.0,4.0,0.0,0.0,0.717130899429321,2.56672430038452,1.60210001468658,0.0,0.8867,0.0,0.0,0.0,44.3943557739258,0.0,0.237170830368996,1.0,0.0,0.0,0.0,84.0,7.11111111111111,0.0,-29.9587955474854,2.72222222222222,0.0,-2.73772001266479,7.11111116409302,1.0,1.70414201183432,0.0,0.0612372420728207,2.72222232818604,7.39256000518799,0.0,0.197474494576454,1.70414197444916,7.25813055038452,4.15748739242554,23.4679298400879,0.0,0.0,4.16992521286011,0.273646593093872,0.0208922326564789,3.0,3.81346583366394,0.0,0.645425319671631,2.96736240386963,21.9754829406738,0.435554623603821,1.64274454116821,15.0064668655396,1.0,0.0305160600692034,1.30242133140564,0.0,24.8281326293945,1.47827804088593,9.0,0.48155152797699,0.0,20.6834526062012,346.449951171875,0.25,1.55802857875824,0.0750000029802322,6.11346435546875,763.342895507812,0.0,1.68179285526276,2.07593297958374,0.146410778164864,827.174255371094,2.0,0.0,0.760079681873322,0.70710676908493,0.979107797145844,1028.15576171875,0.0,0.0,0.0,3.0,775.884399414062,19.0,0.16666667163372,,42.0,20.4427337646484,0.0,3.0,102.915336608887,266.856079101562,1.57000005245209,0.0,0.0,0.0,0.0,238.784774780273,9.8609619140625,0.0,0.190474957227707,1.0,18.5349941253662,0.354574650526047,0.0,0.0,-0.196756392717361,1.0,0.0,-0.239278852939606,0.0,0.490951001644135,0.0680413842201233,0.204911604523659,-0.0218659825623035,0.20412415266037,-0.139732643961906,0.0,2.0,0.0392120629549026,0.0,0.0,0.0,9.0,0.497277528047562,2.0,1.0,0.0,80.810173034668,54.5334129333496,9.0,3.82074904441833,152.203001022339,0.419594079256058,0.0,0.0,1.62376713752747,0.0,0.0,0.0,0.0,45.986198425293,0.0,0.820231914520264,0.0
-InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,18.0,0.650697648525238,0.0,10.4581613540649,10.0,0.0,0.0,118.057,3.71700000762939,22.469482421875,0.0,0.445082783699036,2.0,0.0,0.0,0.0,0.0,0.37937667965889,17.489164352417,1.86431205272675,0.0,0.0,2.0,0.371978849172592,18.0,2.0,0.0,10.0,1.0,19.0006103515625,1.62817847728729,10.9233417510986,2.15611481666565,18.0,-0.310364037752151,0.0,1.0,2.15424823760986,0.0,0.5,68.55,369.246673583984,4.0,11.9973621368408,16.0,-939.501708984375,2.97114562988281,0.333763897418976,1.0,1.23839175701141,23.7943172454834,-58.5843391418457,0.413932293653488,33.0,0.0,15.8674125671387,0.0,14.1454849243164,2308.07006835938,10.747706413269,164.0,17.0665702819824,9.33768463134766,941.0,403.03759765625,0.0,27.529483795166,6.92393779754639,1025.478515625,0.0,0.0,4.2248272895813,0.0720752775669098,49.0,0.0,34.9157600402832,25.6438579559326,3.40835618972778,5.0,1.0,0.0,17.0,0.0,2.0,0.953950762748718,10.9514665603638,3.3092999458313,0.0,6.62798000000001,0.0,1.0,3.0,285.163391113281,1.0,0.144641861319542,0.0,0.0,2.0,0.0,3560.0,27.585306122449,0.0,-725.562377929688,13.921231326392,0.0,-45.2437629699707,27.5853061676025,0.0,8.56123662306778,18.0,0.087630569934845,13.9212312698364,131.964645385742,13.0,0.0678500458598137,8.56123638153076,18.1510906219482,10.348219871521,66.5182418823242,0.0,0.0,6.04439401626587,0.149572849273682,0.170875743031502,13.0,7.60285806655884,0.0,0.521877288818359,4.87599515914917,39.4619522094727,1.3278511762619,3.37387704849243,38.6543998718262,1.0,0.0332052037119865,2.0341055393219,1.0,54.977783203125,4.16750335693359,35.0,1.02680778503418,0.0,55.2004165649414,640.319641113281,0.5,7.20991086959839,0.661011695861816,59.1391677856445,1943.15148925781,0.0,3.71375250816345,8.89297485351562,0.137503206729889,2234.08203125,0.0,0.0,2.20076751708984,4.67043685913086,0.82912427186966,2992.16235351562,0.0,0.0,0.0,5.0,3115.00561523438,56.0,0.328567415475845,68.5500030517578,164.0,210.204559326172,0.0,5.0,33.7909469604492,2985.16015625,3.54999995231628,0.400594353675842,0.0,0.0,0.0,1964.98022460938,92.5444412231445,0.0,0.85607236623764,0.0,84.2281951904297,0.478122740983963,0.0,0.0,-0.534995079040527,0.0,0.0,-1.21652317047119,0.0,0.870295226573944,0.268728733062744,0.110706396400928,-0.0758585184812546,0.286244958639145,0.0960428789258003,0.0,2.0,-0.163972795009613,2.0,0.0,0.0,35.0,0.389186143875122,3.0,0.0,0.0,311.259613037109,791.9609375,35.0,19.8043479919434,428.28498840332,0.121905036270618,4.0,0.0,3.36082434654236,0.0,0.0,0.285714285714286,0.0,131.053497314453,10.0,1.61949408054352,0.0
-InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,12.0,0.0,0.0,2.63399767875671,5.0,1.0,0.0,95.4168,3.66799998283386,16.0209827423096,0.0,0.383100181818008,1.0,0.0,0.0,0.0,5.0,0.328196406364441,10.5646228790283,4.50500917434692,0.0,0.0,1.0,0.219030529260635,12.0,0.0,0.0,5.0,0.0,34.9688529968262,1.20494639873505,11.0492744445801,1.55750012397766,12.0,-0.335408717393875,0.0,0.0,1.7655074596405,0.0,0.5,35.83,227.539077758789,1.0,11.8999996185303,11.0,-355.006958007812,6.08790349960327,0.244568109512329,5.0,1.17217993736267,16.0707035064697,-25.2447814941406,0.460883378982544,23.0,0.0,11.2203464508057,0.0,9.78701305389404,1610.0400390625,7.90702104568481,116.0,19.9065036773682,6.34805154800415,446.0,412.3251953125,0.0,18.7114505767822,4.84985828399658,643.310668945312,1.0,0.0,2.9264874458313,0.0616758763790131,30.0,0.0,26.6773471832275,24.7187480926514,1.97881758213043,3.0,1.0,0.0,11.0,0.0,0.0,0.646476864814758,1.60731685161591,1.26779997348785,0.0,5.3303,0.0,0.0,0.0,145.594131469727,0.0,0.063900962471962,1.0,0.0,1.0,0.0,1237.0,17.8112,0.0,-227.156265258789,8.90909090909091,0.144337564706802,-16.1532325744629,17.8111991882324,0.0,5.23497917906008,12.0,0.124402515590191,8.90909099578857,66.859245300293,9.0,0.143401682376862,5.23497915267944,13.7845706939697,8.4379014968872,52.6246528625488,0.0,0.0,5.52356195449829,0.278899967670441,0.104489728808403,10.0,6.37643671035767,0.0,0.644394755363464,4.52580499649048,32.2071990966797,1.00538611412048,3.17376780509949,28.1147556304932,1.0,0.0386312380433083,1.91517984867096,0.0,39.2013206481934,2.61323666572571,25.0,1.04157376289368,1.0,36.3954162597656,573.005004882812,0.0,3.92775464057922,0.609499275684357,33.9416809082031,1568.93249511719,0.0,0.0,5.35637760162354,0.141326069831848,1792.39013671875,1.0,0.5,1.23537516593933,0.0,0.895510256290436,2364.8056640625,0.0,0.0,0.0,3.0,2204.17333984375,44.0,0.164266422390938,35.8300018310547,116.0,124.724517822266,0.0,3.0,184.786117553711,2097.15576171875,3.10999989509583,0.0,0.0,0.0,0.0,998.317626953125,62.0595016479492,0.0,0.228339523077011,1.0,49.9635314941406,0.355605214834213,0.144337564706802,0.0,-0.20555467903614,1.0,0.0,-0.554816007614136,0.0,0.682839632034302,0.268728733062744,0.16498389840126,-0.0394533351063728,0.321465760469437,-0.0706994757056236,0.0,0.0,-0.00650440948083997,2.0,1.0,0.0,25.0,3.55786824226379,3.0,0.0,0.0,263.832153320312,411.631500244141,25.0,15.8166446685791,307.67499256134,0.214929088950157,0.0,0.0,4.46825170516968,1.0,0.0,0.2,0.0,95.4693984985352,5.0,0.988108158111572,0.0
-InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,15.0,0.5,0.0,8.04298305511475,7.0,0.0,3.97282028198242,107.163,6.42500019073486,19.9643325805664,0.0,0.418112605810165,4.0,0.0,2.0,0.0,1.0,0.44963738322258,14.8080568313599,0.291471242904663,1.0,0.0,4.0,0.432582497596741,12.0,2.0,0.0,7.0,0.0,34.9688529968262,3.09238886833191,10.6044807434082,3.23703503608704,12.0,-0.310693174600601,1.0,1.0,3.61398553848267,0.0,0.466666668653488,26.3,301.592987060547,2.0,11.8900003433228,10.0,-594.891662597656,3.81638312339783,0.306294202804565,0.0,1.37401914596558,21.3969764709473,-35.1527404785156,0.506269156932831,29.0,0.0,13.5307292938232,0.0,13.6230974197388,1997.06005859375,10.4508361816406,156.0,11.7522029876709,7.5930643081665,719.0,390.201599121094,0.0,18.6765785217285,5.90348052978516,769.671997070312,0.0,2.50240516662598,3.8605170249939,0.0739679262042046,44.0,0.0,30.9535541534424,18.794807434082,2.57428812980652,4.0,0.875,0.0,14.0,0.0,3.0,1.81872248649597,26.6266326904297,5.16009998321533,0.180165395140648,6.66240000000001,0.0,0.0,1.0,208.640411376953,1.0,0.374760419130325,0.0,0.16666667163372,5.0,0.105062037706375,2490.0,23.6586888657648,0.512891709804535,-411.542846679688,9.24038026256225,0.407229274511337,-24.3184776306152,23.6586894989014,0.0,5.08680462241333,12.0,0.550671100616455,9.24038028717041,32.0994911193848,8.0,0.586182355880737,5.43751811981201,17.1422424316406,9.66043758392334,60.6044464111328,0.0,0.0,5.85798120498657,0.184306457638741,0.04640032351017,12.0,8.30781841278076,0.0,0.564042568206787,5.83561897277832,42.767822265625,1.11257302761078,3.5653920173645,35.6933670043945,2.0,0.0271681901067495,2.39987826347351,0.0,55.925708770752,6.52909851074219,31.0,1.27447426319122,0.0,61.0287780761719,659.695129394531,0.595275402069092,7.91972541809082,0.664167106151581,48.9697494506836,1846.8603515625,0.0,4.61173677444458,10.0690298080444,0.219272434711456,2190.77783203125,0.0,0.0,3.59247779846191,5.86913633346558,0.95359969139099,2904.3125,0.455341815948486,1.72840261459351,0.0,2.0,2876.21630859375,51.0,1.13732385635376,26.2999992370605,156.0,182.214584350586,0.0,2.0,88.6086120605469,2563.14892578125,3.32999992370605,0.0,0.340206921100616,0.16666667163372,0.0,1364.56359863281,81.788101196289,0.547409534454346,0.583863437175751,0.0,53.9475479125977,0.435957431793213,0.496193736791611,0.25,-0.341768890619278,0.0,0.0,-0.859925270080566,1.0,0.731927752494812,1.07641398906708,0.0362757034599781,-0.0508138425648212,1.38176369667053,0.0457729212939739,0.0,3.0,0.0524527989327908,3.0,0.0,0.0,31.0,0.0,2.0,0.0,0.0,269.939361572266,532.454956054688,31.0,13.0021467208862,400.697988510132,0.157456174492836,3.0,0.0,3.67955541610718,1.0,0.0,0.225806451612903,0.0,116.032600402832,7.0,1.47672021389008,0.0
-InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,7.0,0.0,2.0,7.03056669235229,3.0,0.0,0.0,56.78,1.35000002384186,8.63636112213135,0.0,0.543771207332611,2.0,0.0,0.0,0.0,0.0,0.145311877131462,5.16251993179321,7.04762840270996,0.0,0.0,2.0,0.294808864593506,10.0,0.0,0.0,1.0,0.0,34.9698524475098,1.02386450767517,10.1418542861938,1.37711954116821,11.0,-0.327644616365433,0.0,1.0,1.59996509552002,0.0,0.428571432828903,53.02,255.436935424805,0.0,11.9884376525879,6.0,-309.383880615234,4.60350942611694,0.198324218392372,0.0,1.21741187572479,10.9996356964111,-42.1508560180664,0.528328835964203,15.0,0.0,7.09222412109375,0.0,6.71815967559814,231.050003051758,5.21746969223022,78.0,2.40685200691223,4.60364437103271,169.0,202.127151489258,0.0,10.3580589294434,3.54362607002258,244.815353393555,1.0,0.0,2.18626070022583,0.0187902674078941,24.0,0.0,8.58403491973877,22.7341766357422,1.60719788074493,3.0,0.75,0.0,6.0,0.0,0.0,0.600024223327637,2.23981165885925,1.49660003185272,0.0,1.9051,0.0,0.0,0.0,116.878768920898,2.0,0.0849360674619675,0.0,0.0,0.0,0.0,334.0,11.484375,0.0,-141.562957763672,4.47258979206049,0.0,-19.2867183685303,11.484375,0.0,2.24,11.0,0.0394672341644764,4.47258996963501,133.63981628418,4.0,0.0965886190533638,2.24000000953674,8.87986373901367,4.82013893127441,27.9979648590088,1.0,0.0,4.90689039230347,0.383444100618362,0.29206794500351,13.0,3.79642915725708,0.0,0.441746115684509,2.50419282913208,32.3344345092773,0.535040557384491,1.75336956977844,20.9000301361084,1.0,0.0496852286159992,1.15106785297394,0.0,32.7441596984863,2.62310361862183,16.0,0.612984657287598,1.0,36.2423324584961,323.924285888672,0.0,4.58098888397217,0.373950779438019,37.762939453125,996.351318359375,0.0,0.0,6.3558669090271,0.243359208106995,1171.00769042969,0.0,0.0,1.27157127857208,0.0,0.70793205499649,1645.43774414062,0.0,0.0,0.0,2.0,1624.51525878906,20.0,0.303080826997757,50.189998626709,78.0,29.8818664550781,0.0,3.0,-53.3097763061523,1187.94128417969,2.00999999046326,0.0,0.0,0.0,0.0,554.19921875,18.4711742401123,0.0,0.339297860860825,0.0,64.8850326538086,0.558253884315491,0.0,0.0,-0.13661926984787,1.0,0.0,-0.67615419626236,0.0,0.875244200229645,0.12359693646431,-0.00148902332875878,-0.092120110988617,0.321635603904724,-0.165257200598717,0.0,0.0,0.219339579343796,0.0,0.0,0.0,16.0,5.40324306488037,3.0,1.0,1.0,92.4861297607422,112.018714904785,16.0,10.4023427963257,237.020994186401,0.270457625389099,0.0,0.0,3.31156182289124,2.0,0.0,0.0625,0.0,62.3646011352539,1.0,0.162279531359673,0.5
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,8.0,0.0,0.0,3.30192732810974,7.0,0.0,0.0,70.629,4.02799987792969,10.1424551010132,0.0,0.523481369018555,3.0,0.0,0.0,0.0,0.0,0.437546193599701,6.36553239822388,4.00824975967407,0.0,0.0,0.0,0.297555208206177,6.0,0.0,0.0,4.0,0.0,34.9710578918457,2.77381730079651,9.9038257598877,2.73961186408997,6.0,-0.312516391277313,0.0,0.0,3.03362774848938,0.0,0.5,69.59,233.516265869141,0.0,11.9985437393188,6.0,-300.290832519531,4.85292959213257,0.220709428191185,0.0,1.54510033130646,12.3449354171753,-32.8656005859375,0.584072709083557,16.0,0.0,7.4148325920105,1.0,6.88522672653198,336.079986572266,5.65634155273438,78.0,0.333333343267441,3.40952301025391,194.0,245.837493896484,0.0,5.65685415267944,2.6831591129303,316.135345458984,0.0,0.0,1.53990840911865,0.127312749624252,24.0,0.0,22.093656539917,12.6895599365234,0.797337174415588,4.0,1.0,0.0,7.0,0.0,0.0,1.4627867937088,9.41078281402588,3.06769990921021,0.111803397536278,5.1935,0.0,0.0,3.0,111.936904907227,0.0,0.145718693733215,0.0,0.0,0.0,0.0,434.0,14.0625,0.0,-143.945541381836,5.55765595463138,0.0,-15.7542486190796,14.0625,0.0,3.49519890260631,6.0,0.020833333954215,5.55765581130981,32.5844345092773,2.0,0.0793735086917877,3.49519896507263,12.3475112915039,7.66249656677246,34.8903427124023,0.0,0.0,5.0,0.245074689388275,0.0679757595062256,11.0,6.97092723846436,0.0,0.512851893901825,5.08245897293091,53.2398338317871,0.659503221511841,2.40399289131165,36.0421905517578,0.0,0.0264722239226103,1.7229015827179,0.0,50.1037330627441,3.75468635559082,16.0,0.954301357269287,0.0,57.1789360046387,446.769317626953,0.25,4.28588771820068,0.489313811063766,49.269718170166,1016.98089599609,0.0,0.730296730995178,5.41668701171875,0.231343492865562,1153.85168457031,0.0,0.0,1.80055010318756,1.48600459098816,0.932024240493774,1558.91845703125,0.176776692271233,0.0,0.0,4.0,1490.85278320312,24.0,0.284517794847488,69.5899963378906,78.0,57.8252983093262,1.0,4.0,12.3212280273438,1102.97241210938,1.46000003814697,1.5,0.0,0.0,0.0,616.426208496094,27.251766204834,0.0,0.504551112651825,0.0,45.5551605224609,0.487148076295853,0.0,0.0,-0.385308176279068,0.0,0.0,-0.626449346542358,0.0,0.766210317611694,0.0555555559694767,0.310848027467728,-0.0685623064637184,0.205950379371643,-0.241101905703545,0.0,2.0,-0.0259905904531479,0.0,0.0,0.0,16.0,0.356841057538986,2.0,0.0,0.0,117.843132019043,151.540679931641,16.0,6.08278846740723,313.48499584198,0.242245644330978,0.0,0.0,2.48565912246704,3.0,0.0,0.25,0.0,74.8251037597656,4.0,1.29126381874084,0.0
-InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,8.0,0.0,0.0,0.333333343267441,12.0,0.0,0.471404522657394,79.445,3.20499992370605,13.6471900939941,0.0,0.33913841843605,3.0,1.0,1.0,0.0,0.0,0.444030433893204,8.6912317276001,0.154716908931732,0.0,2.0,1.0,0.372747480869293,6.0,0.0,0.0,5.0,0.0,34.969856262207,2.97250461578369,15.0265350341797,3.92145895957947,6.0,-0.24310927093029,0.0,2.0,5.52895736694336,0.0,0.5,74.3,260.777038574219,0.0,11.9934272766113,5.0,-346.567840576172,6.13445281982422,0.227638527750969,0.0,1.28463792800903,14.8449354171753,-29.9905014038086,0.501469135284424,19.0,0.0,8.53752899169922,0.0,9.36729717254639,682.090026855469,5.90552663803101,96.0,3.30192732810974,3.81332755088806,239.0,297.526733398438,0.5,5.65685415267944,3.52311825752258,395.407501220703,0.0,0.894427180290222,1.87506985664368,0.0709913820028305,28.0,0.0,28.9706916809082,12.6764726638794,0.97091519832611,2.0,1.0,0.0,7.0,0.0,1.0,2.69251680374146,12.6921186447144,3.56259989738464,0.326488703489304,4.3952,0.0,0.0,0.0,145.592803955078,0.0,0.411673933267593,0.0,0.0,1.0,0.046603474766016,664.0,17.0526315789474,0.0,-193.490127563477,6.18549346016647,0.0,-16.7438087463379,17.0526313781738,1.0,4.79500520291363,6.0,0.0277777779847383,6.18549346923828,2.47773480415344,4.0,0.0402003787457943,4.79500532150269,13.2579307556152,7.40593099594116,40.7893104553223,0.0,0.0,5.24792766571045,0.292157262563705,0.00443796906620264,11.0,7.9176812171936,0.0,0.532911896705627,4.49834871292114,50.4519729614258,0.708230018615723,3.18651390075684,37.1067924499512,0.0,0.0227053333073854,2.41595697402954,0.0,77.688591003418,4.77382040023804,19.0,1.37274444103241,0.0,52.1278686523438,555.826049804688,0.595275402069092,5.46258783340454,0.431366205215454,61.1453018188477,1790.22680664062,0.0,2.86494064331055,8.59252643585205,0.280433714389801,2063.91381835938,2.0,0.0,3.33321189880371,1.56827390193939,0.995562016963959,2894.41381835938,0.520220041275024,0.536342144012451,0.0,5.0,2880.67236328125,32.0,0.934867918491364,74.3000030517578,96.0,94.1564254760742,0.0,5.0,36.7496871948242,2615.27783203125,1.57000005245209,0.0,0.234708055853844,0.0,0.0,741.975341796875,46.9362411499023,0.0,0.416964501142502,0.0,42.6669731140137,0.46708807349205,0.0,0.0,-0.359250247478485,0.0,0.0,-0.62075138092041,0.0,0.792407631874084,0.0833333358168602,0.250029951334,-0.0537171736359596,0.131445854902267,0.0220525972545147,0.0,3.0,-0.319171071052551,0.0,0.0,0.0,19.0,0.582071304321289,4.0,0.0,0.0,166.110290527344,220.75749206543,19.0,7.07732248306274,334.159996032715,0.145919770002365,0.0,0.0,3.98712563514709,2.0,0.0,0.263157894736842,0.0,83.4717025756836,5.0,0.968832850456238,0.5
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,7.0,0.0,0.0,1.0,0.0,0.0,0.0,51.878,3.91799998283386,9.41757488250732,0.0,0.57052755355835,0.0,0.0,0.0,0.0,0.0,0.564279735088348,7.20397043228149,1.34609317779541,0.0,0.0,2.0,0.0925872400403023,12.0,0.0,0.0,1.0,0.0,12.1501417160034,0.38490018248558,9.40057277679443,0.5,12.0,-0.207649797201157,0.0,0.0,0.513200223445892,0.0,0.428571432828903,0.0,168.533325195312,0.0,11.8500003814697,10.0,-104.502174377441,6.63689851760864,0.323712199926376,0.0,1.69595682621002,8.22576808929443,-9.53142642974854,0.561149537563324,12.0,0.0,5.96632671356201,0.0,4.7961802482605,397.0,3.96632647514343,58.0,15.6903028488159,3.21114253997803,140.0,220.932891845703,0.0,9.4902057647705,2.55807828903198,136.99348449707,0.0,0.0,1.17851126194,3.16199162853081e-07,14.0,0.0,10.9320697784424,13.6781482696533,0.833333313465118,2.0,0.75,0.0,6.0,0.0,0.0,0.16666667163372,5.83512353897095,2.41560006141663,0.0,3.3536,0.0,0.0,0.0,65.6380386352539,0.0,0.0277777779847383,0.0,0.0,0.0,0.0,198.0,8.59171597633136,0.0,-40.700065612793,4.296875,0.0,-3.71216869354248,8.59171581268311,0.0,2.25,12.0,0.0641500279307365,4.296875,0.0,10.0,0.0320750139653683,2.25,6.77350282669067,4.07136726379395,27.7879295349121,0.0,0.0,4.58496236801147,0.235050097107887,0.0,12.0,2.73205089569092,0.0,0.567270994186401,1.88091146945953,12.0,0.351746767759323,1.26120591163635,13.0,0.0,0.0351202450692654,0.829344630241394,0.0,16.0,0.942809045314789,13.0,0.320750147104263,0.0,14.0,389.466217041016,0.0,1.5,0.185185179114342,10.0,707.348266601562,0.0,0.0,1.88561809062958,0.100572310388088,789.162780761719,0.0,0.0,0.333333343267441,0.0,1.0,987.413391113281,0.0,0.0,0.0,0.0,853.910400390625,22.0,0.0833333358168602,0.0,58.0,25.3643741607666,0.0,0.0,52.3995742797852,564.817626953125,2.77999997138977,0.0,0.0,0.0,0.0,241.495651245117,15.9467515945435,0.0,0.0,0.0,23.2095756530762,0.432728976011276,0.0,0.0,0.0,0.0,0.0,-0.268321514129639,0.0,0.726038634777069,0.20412415266037,0.0,-0.024473050609231,0.117851130664349,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0,1.41056478023529,0.0,0.0,0.0,86.0458984375,53.3543357849121,13.0,5.32717657089233,144.131996154785,0.0995416045188904,0.0,0.0,2.21360206604004,0.0,0.0,0.0769230769230769,0.0,59.4714012145996,1.0,2.97782958114112e-06,0.0
-InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,10.0,0.0,0.0,4.86291837692261,3.0,0.0,0.0,78.42,2.80200004577637,11.1241569519043,0.0,0.520463943481445,4.0,1.0,0.0,0.0,0.0,0.344283103942871,7.37284326553345,6.53431606292725,0.0,2.0,0.0,0.208748668432236,12.0,0.0,0.0,2.0,0.0,34.9720077514648,2.61526226997375,13.3705997467041,3.14166283607483,12.0,-0.218712121248245,0.0,2.0,4.27630472183228,0.0,0.5,42.52,422.776733398438,0.0,11.9985237121582,12.0,-477.378845214844,6.24758434295654,0.247083261609077,0.0,1.42373692989349,14.2067422866821,-51.9872207641602,0.558989882469177,19.0,0.0,8.81940460205078,0.0,8.78791236877441,334.070007324219,7.05129194259644,100.0,4.67853116989136,5.19205951690674,294.0,220.374221801758,0.0,12.8784227371216,4.00021934509277,248.835800170898,0.0,0.0,2.62926650047302,0.132501438260078,32.0,0.0,14.7152423858643,19.3438014984131,1.21674132347107,6.0,1.0,0.0,9.0,0.0,0.0,1.2711638212204,8.77818393707275,2.96280002593994,0.0361295826733112,6.2138,0.0,0.0,0.0,271.909271240234,0.0,0.344117164611816,0.0,0.0,0.0,0.022472906857729,672.0,15.39,0.0,-307.026672363281,5.78,0.0,-33.4356307983398,15.3900003433228,0.0,3.19113573407202,12.0,0.0486111119389534,5.78000020980835,85.859977722168,6.0,0.144516557455063,3.19113564491272,12.6832818984985,7.31895685195923,38.3447570800781,0.0,0.0,5.24792766571045,0.204720884561539,0.133498951792717,15.0,6.39008474349976,0.0,0.342647731304169,4.74743032455444,57.5277061462402,0.386901080608368,3.12286019325256,36.2593193054199,0.0,0.0300766099244356,2.29146075248718,0.0,54.3958778381348,4.73345041275024,20.0,1.36948323249817,0.0,71.5430374145508,557.290954589844,0.0,6.60638332366943,0.630745947360992,63.2122230529785,1811.25793457031,0.0,0.0,9.3353271484375,0.184768676757812,2128.53686523438,0.0,0.0,2.16865420341492,0.0,0.866501033306122,3058.81372070312,0.16666667163372,0.0,0.0,2.0,3100.12768554688,25.0,0.814938127994537,42.5200004577637,100.0,66.8874206542969,0.0,2.0,-202.402526855469,2486.38891601562,2.00999999046326,0.0,0.151374712586403,0.0,0.0,726.214660644531,31.0145854949951,0.0,0.269040733575821,0.0,71.3310165405273,0.657352268695831,0.0,0.0,-0.0588252022862434,0.0,0.0,-0.742250084877014,0.0,0.538249254226685,0.138888895511627,-0.0105730900540948,-0.0808320641517639,0.319444447755814,-0.0523757971823215,0.0,0.0,-0.0357447862625122,0.0,0.0,0.0,20.0,3.11440372467041,2.0,0.0,0.0,141.73388671875,160.038986206055,20.0,12.4409847259521,350.008993148804,0.19281043112278,0.0,0.0,2.27734732627869,4.0,0.0,0.1,0.0,88.0734024047852,2.0,1.47396683692932,0.5
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,3.0,0.0,0.0,0.0,0.0,0.0,0.0,18.7931,0.347000002861023,3.74318742752075,0.0,0.485329538583755,0.0,0.0,0.0,0.0,1.0,0.335337728261948,2.3121657371521,16.4829616546631,0.0,0.0,0.0,0.159928798675537,0.0,0.0,3.0,0.0,0.0,14.1031160354614,0.0754441767930984,6.59975957870483,0.0662912577390671,0.0,-0.319627285003662,0.0,0.0,0.0,0.0,0.333333343267441,68.32,102.347198486328,0.0,11.9989995956421,0.0,-98.466941833496,4.82612133026123,0.213274791836739,0.0,1.28642296791077,4.40577745437622,-26.1098384857178,0.465755730867386,6.0,0.0,2.8938467502594,0.0,2.38962864875793,114.040000915527,1.64384686946869,26.0,0.0,1.12993609905243,29.0,216.196228027344,0.0,0.5,0.288675129413605,207.999649047852,4.0,0.0,0.0,0.0637283846735954,2.0,0.0,7.21924209594727,28.8697776794434,0.0,0.0,0.5,0.0,2.0,0.0,0.0,0.0625,0.782163381576538,-0.884400010108948,0.0,-0.7827,0.0,0.0,0.0,32.6020278930664,0.0,0.0,0.0,0.0,0.0,0.0,26.0,4.16666666666667,0.0,-31.3659954071045,1.63265306122449,0.0441941730678082,-8.31711673736572,4.16666650772095,0.0,0.979591836734694,5.0,0.0220970865339041,1.63265311717987,85.9421920776367,0.0,0.0,0.979591846466064,3.20710682868958,1.70710682868958,11.9207582473755,0.0,0.0,3.58496260643005,0.318571895360947,0.269797414541245,5.0,1.03033006191254,1.0,0.678702533245087,0.566941738128662,7.43995237350464,0.652971088886261,0.309359222650528,7.19091415405273,1.0,0.09063059091568,0.0441941730678082,0.0,8.77232265472412,0.40824830532074,6.0,0.0,0.0,2.52617335319519,232.601226806641,0.0,0.433012694120407,0.0,0.0,212.850067138672,1.88988161087036,0.0,0.0,0.196890890598297,221.123748779297,0.0,0.0,0.288675129413605,0.0,0.730202555656433,248.555191040039,0.0,0.0,0.0,2.0,56.8419914245605,12.0,0.0,59.939998626709,26.0,7.99413061141968,0.0,2.0,113.849029541016,0.0,1.24000000953674,0.0,0.0,0.0,0.0,306.466583251953,3.59322094917297,0.0,0.143685355782509,3.0,54.9796142578125,0.321297466754913,0.144337564706802,0.0,-0.117957346141338,3.0,0.0,-0.309116214513779,0.0,0.610322535037994,0.144337564706802,0.0580769814550877,-0.0819663405418396,0.0,-0.0119623141363263,0.0,0.0,0.0,0.0,0.0,0.0,6.0,8.46734428405762,4.0,1.0,0.0,68.8678894042969,66.2569198608398,6.0,9.1962776184082,80.0499992370605,0.288775503635406,0.0,0.0,1.19247436523438,0.0,1.31037068367004,0.0,0.0,18.7336006164551,0.0,0.238547280430794,0.0
-InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,10.0,0.63245552778244,0.0,7.93769073486328,10.0,0.0,0.0,95.026,2.67199993133545,14.803882598877,0.0,0.429058700799942,0.0,0.0,0.0,0.0,1.0,0.434081852436066,8.39487838745117,1.81526005268097,0.0,0.0,3.0,0.279263526201248,12.0,0.0,0.0,7.0,0.0,15.9969310760498,1.55912888050079,11.7425565719604,2.27691268920898,12.0,-0.317828595638275,0.0,2.0,2.77243638038635,0.0,0.5,46.61,183.762344360352,1.0,11.8900003433228,9.0,-323.342224121094,4.81326770782471,0.17530457675457,2.0,1.3241058588028,17.6898708343506,-22.8373374938965,0.460965305566788,24.0,0.0,11.4515962600708,0.0,10.0018424987793,1752.0400390625,8.31307792663574,118.0,9.75809478759766,6.57124948501587,393.0,438.8740234375,0.0,15.8459873199463,4.93246650695801,772.228332519531,0.0,0.0,2.80748152732849,0.0952488705515862,38.0,0.0,30.9557609558105,22.1192817687988,1.69267928600311,4.0,1.0,0.0,9.0,0.0,0.0,0.768739402294159,5.58187866210938,2.36260008811951,0.0,3.4406,0.0,0.0,1.0,114.417121887207,2.0,0.153112486004829,0.0,0.0,3.0,0.0,1272.0,20.3136,0.0,-201.324615478516,9.62975778546713,0.0,-14.2193565368652,20.3136005401611,0.0,5.25,12.0,0.0561312772333622,9.62975788116455,57.9048461914062,8.0,0.081551268696785,5.25,14.5752172470093,7.95386600494385,54.0422401428223,0.0,0.0,5.58496236801147,0.337678372859955,0.0929994583129883,9.0,5.86566495895386,0.0,0.704864084720612,4.0768575668335,26.6833953857422,1.24025583267212,2.85160541534424,26.8269233703613,2.0,0.0355251990258694,1.75979053974152,0.0,37.1551361083984,3.85157823562622,25.0,0.862528026103973,0.0,41.9304084777832,564.731506347656,1.1555141210556,6.32007503509521,0.442169219255447,42.9856605529785,1609.12536621094,0.0,5.97701930999756,9.33304405212402,0.158657923340797,1857.9052734375,1.0,0.0,1.56160545349121,8.3903112411499,0.907000541687012,2543.49389648438,0.0,0.0,0.0,4.0,2769.869140625,47.0,0.472972095012665,46.6100006103516,118.0,134.829193115234,0.0,4.0,255.111663818359,2663.30249023438,3.22000002861023,0.0,0.0,0.0,0.0,1095.57055664062,60.8516006469727,0.0,0.47928249835968,0.0,44.9566192626953,0.295135915279388,0.0,0.0,-0.287081509828568,0.0,0.0,-0.519311487674713,0.0,0.780230820178986,0.170103460550308,0.0442177765071392,-0.0366784520447254,0.24753525853157,0.105088397860527,0.0,4.0,-0.207697778940201,0.0,0.0,0.0,25.0,0.179624795913696,4.0,0.0,0.0,273.258911132812,480.817443847656,25.0,13.7722692489624,302.223992347717,0.180568277835846,3.0,0.0,4.99895095825195,0.0,0.0,0.28,0.0,101.783798217773,7.0,1.41005313396454,0.200000002980232
-InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,10.0,0.0,0.0,2.38110160827637,5.0,1.0,1.07456994056702,85.5184,2.43300008773804,16.5874156951904,0.0,0.4434554874897,0.0,0.0,1.0,0.0,1.0,0.514458298683167,11.6503829956055,0.126817852258682,0.0,0.0,0.0,0.288849323987961,6.0,1.0,0.0,3.0,0.0,31.9720726013184,1.69068372249603,12.2252826690674,3.02158188819885,6.0,-0.261359572410583,0.0,1.0,3.72413420677185,0.0,0.5,61.21,153.234252929688,1.0,11.8500003814697,6.0,-222.470001220703,6.00845670700073,0.276772111654282,1.0,1.44131469726562,15.6209554672241,-13.8781080245972,0.483400851488113,21.0,0.0,9.79351234436035,0.0,9.84464263916016,1605.05004882812,6.59728097915649,108.0,6.94562911987305,5.98008966445923,328.0,480.774475097656,0.5,6.86852598190308,4.33900594711304,698.002502441406,0.0,0.863054394721985,3.03930711746216,0.0997633188962936,32.0,0.0,33.6617622375488,21.6020011901855,1.81222486495972,1.0,1.0,0.0,9.0,0.0,0.0,1.81046080589294,6.57358312606812,2.56389999389648,0.223606795072556,4.1851,0.0,0.0,0.0,97.15185546875,0.0,0.152476251125336,1.0,0.0,5.0,0.0,896.0,17.3553719008264,0.0,-141.047927856445,7.05078125,0.0,-8.79884243011475,17.3553714752197,1.0,4.48753462603878,6.0,0.0753762871026993,7.05078125,37.8487319946289,5.0,0.0980376005172729,4.48753452301025,14.1458425521851,8.16397380828857,50.4982376098633,0.0,0.0,5.39231729507446,0.197873875498772,0.0596974901854992,12.0,7.26056241989136,0.0,0.758308947086334,3.91461849212646,28.9821853637695,1.10093522071838,3.3371479511261,27.0011444091797,2.0,0.0340720862150192,2.27676701545715,0.0,41.3305969238281,3.36804533004761,22.0,1.34954237937927,0.0,41.669361114502,596.160034179688,2.58640933036804,6.18960809707642,0.770153105258942,52.1485710144043,1690.65942382812,0.0,4.09751462936401,8.21323013305664,0.198905199766159,1966.28369140625,2.0,0.70710676908493,2.66697072982788,5.34176588058472,0.94030249118805,2764.02197265625,0.353553384542465,2.62652778625488,0.0,5.0,2840.16064453125,44.0,0.377425491809845,,108.0,142.815811157227,0.0,5.0,327.540222167969,2676.76123046875,2.67000007629395,0.0,0.0,0.0,0.0,920.472534179688,62.9497756958008,0.0,0.344526380300522,0.0,35.480110168457,0.241691082715988,0.0,0.0,-0.317677438259125,0.0,0.0,-0.350894212722778,0.0,0.810596764087677,0.157617628574371,0.348924964666367,-0.0218894593417645,0.217914864420891,-0.321390956640244,0.0,5.0,0.138178169727325,0.0,0.0,0.0,22.0,2.47084355354309,4.0,1.0,0.0,304.815216064453,442.539703369141,22.0,13.695858001709,282.26299571991,0.179410561919212,3.0,0.0,3.2822163105011,0.0,0.0,0.136363636363636,0.0,93.1490020751953,3.0,1.65481555461884,0.0
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,9.0,1.85314404964447,0.0,2.38110160827637,18.0,0.0,0.0,69.1905,1.07700002193451,11.4975652694702,0.0,0.475385308265686,1.0,0.0,0.0,0.0,2.0,0.464294999837875,7.56479263305664,1.10807359218597,0.0,0.0,0.0,0.458108216524124,0.0,0.0,0.0,8.0,0.0,34.9688529968262,1.36288523674011,9.9839448928833,1.47910904884338,0.0,-0.319395214319229,0.0,2.0,1.45696127414703,0.0,0.444444447755814,74.88,207.9765625,0.0,11.9962491989136,2.0,-373.622161865234,3.3543438911438,0.243460521101952,0.0,1.47365438938141,14.3449354171753,-38.7390098571777,0.53397411108017,18.0,0.0,8.3458833694458,0.0,6.99398469924927,990.080017089844,6.04111909866333,80.0,0.5,3.48164176940918,236.0,385.419219970703,0.0,2.0800838470459,1.70899748802185,692.391296386719,0.0,0.0,0.845798909664154,0.136948496103287,27.0,0.0,38.3149337768555,25.5058555603027,0.34145912528038,0.0,0.800000011920929,0.0,8.0,0.0,0.0,0.583911240100861,1.01143252849579,1.00569999217987,0.0186432246118784,2.7426,0.0,0.0,3.0,123.412406921387,1.0,0.106562986969948,0.0,0.0,5.0,0.0,636.0,18.0,0.0,-221.705810546875,8.22684310018904,0.0,-22.9875640869141,18.0,0.0,5.26748971193416,0.0,0.0,8.22684288024902,153.780212402344,0.0,0.0,5.26748991012573,12.2077178955078,6.15796089172363,41.1890678405762,0.0,0.0,5.16992521286011,0.205104142427444,0.259152859449387,10.0,4.08172750473022,0.0,0.649514615535736,3.01976370811462,35.5955009460449,1.16682875156403,1.50707244873047,30.5196666717529,3.0,0.0429828725755215,0.703836143016815,0.0,38.3351058959961,4.03797245025635,17.0,0.260260671377182,0.0,44.899040222168,439.615570068359,1.59392082691193,5.15534400939941,0.0721140950918198,40.577320098877,817.845947265625,0.0,2.53247833251953,5.29368352890015,0.254984200000763,885.219299316406,1.0,0.0,1.71404576301575,4.07289791107178,0.740847170352936,1123.98132324219,0.176776692271233,0.0,0.0,6.0,1202.4013671875,37.0,0.343418926000595,74.879997253418,80.0,73.0505981445312,1.0,6.0,177.442657470703,1037.49133300781,1.67999994754791,1.5,0.0,0.0,0.0,1066.01342773438,33.4637641906738,0.0,0.790020704269409,0.0,64.2448654174805,0.350485414266586,0.0,0.0,-0.699491560459137,0.0,0.0,-0.629634022712708,0.0,0.724463045597076,0.0,0.554194211959839,-0.0652835965156555,0.0,-0.275440156459808,0.0,5.0,0.0548286810517311,0.0,0.0,0.0,17.0,3.91433334350586,6.0,0.0,0.0,228.706130981445,410.862060546875,17.0,15.135066986084,280.538994789124,0.159461587667465,4.0,0.0,2.35819816589355,1.0,0.0,0.470588235294118,0.0,69.9196014404297,8.0,1.57457423210144,0.16666667163372
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,6.0,0.0,0.0,1.65096366405487,2.0,,0.0,48.823,2.68199992179871,7.38752269744873,,0.509990632534027,0.0,,0.0,0.0,0.0,0.219182327389717,4.81990528106689,8.66079711914062,0.0,0.0,1.0,0.175847336649895,6.0,0.0,,2.0,,16.0169982910156,0.642356038093567,8.25090026855469,0.643627762794495,6.0,-0.275286048650742,0.0,,0.635187149047852,0.0,0.5,91.64,240.448867797852,0.0,11.9989995956421,5.0,-156.392044067383,3.59882807731628,0.239328980445862,0.0,1.25049960613251,10.0080718994141,-24.4829006195068,0.52132660150528,13.0,,6.01974439620972,,5.70230436325073,205.059997558594,4.09772968292236,62.0,1.65096366405487,2.92551803588867,123.0,154.267349243164,0.25,5.85380077362061,2.08057975769043,100.338119506836,0.0,0.0,1.45856332778931,0.0228453148156404,18.0,,9.0712423324585,7.61213064193726,0.481853455305099,3.0,1.0,,5.0,,,0.357958495616913,0.301181435585022,0.548799991607666,0.0,2.8578,,0.0,,94.909065246582,0.0,0.0604486875236034,0.0,0.0,1.0,0.0,240.0,11.0769230769231,0.0,-61.7304763793945,4.48148148148148,0.0,-9.66379737854004,11.0769233703613,,2.72108843537415,6.0,0.0240562614053488,4.48148155212402,0.0,3.0,0.0455728359520435,2.72108840942383,6.75947093963623,3.41554427146912,21.7287578582764,0.0,,4.70043992996216,0.324716061353683,0.0,12.0,2.48500919342041,0.0,0.390831053256989,1.60023438930511,16.8178520202637,0.254203170537949,0.908044517040253,15.5462341308594,0.0,0.0192850716412067,0.545857548713684,0.0,21.5420475006104,2.49942326545715,13.0,0.23871710896492,,21.4876613616943,394.716217041016,0.0,3.04623436927795,0.0595029816031456,18.0132789611816,520.869018554688,0.0,1.14471423625946,3.673011302948,0.202244848012924,590.211669921875,,0.0,1.20511829853058,1.5,1.0,780.119567871094,0.0,0.0,0.0,4.0,712.9287109375,19.0,0.398974478244781,68.2799987792969,62.0,22.1194076538086,,0.0,-86.181510925293,442.694610595703,1.57000005245209,0.0,0.0,0.0,0.0,256.730163574219,12.7805261611938,0.0,0.115718580782413,0.0,32.0950317382812,0.609168946743011,0.0,0.0,0.00488941185176373,0.0,2.0,-0.396213889122009,0.0,0.547506332397461,0.0680413842201233,-0.00726375402882695,-0.0620265901088715,0.146608799695969,-0.00685753207653761,0.0,1.0,-0.0708917006850243,0.0,0.0,,13.0,0.604231178760529,0.0,0.0,,60.8918228149414,39.6050796508789,13.0,3.00463151931763,176.086996078491,0.194819450378418,0.0,0.0,2.3988471031189,,0.0,0.153846153846154,0.0,11.273699760437,2.0,0.168770268559456,1.44224953651428
-InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,8.0,0.81649661064148,0.0,3.78929138183594,2.0,0.0,1.83548891544342,65.8312,2.18799996376038,12.1572456359863,0.0,0.466663151979446,2.0,0.0,1.0,1.0,0.0,0.346779137849808,9.18329429626465,1.53413701057434,0.0,0.0,0.0,0.352806448936462,6.0,1.0,0.0,2.0,0.0,34.9698524475098,1.50785207748413,10.4792003631592,2.03949403762817,6.0,-0.349143147468567,0.0,2.0,2.04670238494873,0.0,0.5,46.61,300.201873779297,0.0,11.9885320663452,7.0,-422.885162353516,4.90685224533081,0.31653219461441,0.0,1.40078091621399,13.4996356964111,-44.0769271850586,0.58733856678009,18.0,0.0,8.37002754211426,0.0,8.23254680633545,478.059997558594,6.6889796257019,96.0,1.79389321804047,5.67758846282959,232.0,229.137847900391,0.0,8.26637077331543,3.71452355384827,322.779479980469,0.0,1.27788615226746,2.57059955596924,0.0863332524895668,30.0,0.0,16.4908638000488,14.4764823913574,1.28520858287811,3.0,1.0,0.0,7.0,0.0,0.0,1.01448941230774,5.51592206954956,2.34859991073608,0.0589255653321743,3.4863,0.0,0.0,1.0,158.908767700195,2.0,0.0951062366366386,0.0,0.0,1.0,0.0107582872733474,559.0,14.409972299169,0.0,-223.849914550781,5.17479191438763,0.0228217728435993,-23.3316688537598,14.4099721908569,0.0,2.65927977839335,6.0,0.0900989770889282,5.17479181289673,94.4335021972656,3.0,0.161493748426437,2.65927982330322,10.9562530517578,5.80018472671509,34.9871368408203,0.0,0.0,5.16992521286011,0.158290505409241,0.178398668766022,12.0,4.82022571563721,0.0,0.432874858379364,3.0411159992218,36.1089019775391,0.609777569770813,2.11012005805969,24.7303981781006,2.0,0.0273481886833906,1.15123641490936,0.0,41.0687408447266,4.36548757553101,19.0,0.687051653862,0.0,42.2349891662598,434.906219482422,0.333333343267441,7.37328433990479,0.300581455230713,46.5964393615723,1218.90148925781,0.0,1.89521038532257,9.29910278320312,0.250377357006073,1439.32897949219,1.0,0.0,2.06008291244507,2.28830480575562,0.821601331233978,2083.60327148438,0.144337564706802,1.41421353816986,0.0,4.0,1987.9072265625,27.0,0.508714139461517,,96.0,60.0358963012695,0.0,4.0,-71.0640106201172,1607.66259765625,2.11999988555908,0.0,0.0833333358168602,0.0,0.0,745.664611816406,29.3304462432861,0.0,0.511789619922638,0.0,58.553409576416,0.567125141620636,0.0680413842201233,0.0,-0.339242994785309,0.0,0.0,-0.798891842365265,1.0,0.905476570129395,0.359561771154404,0.205278247594833,-0.0832677483558655,0.773125171661377,-0.179456248879433,0.0,1.0,0.167134791612625,0.0,0.0,0.0,19.0,2.22047638893127,4.0,1.0,0.0,121.291763305664,170.860000610352,19.0,7.66297674179077,277.041993141174,0.200257673859596,2.0,0.0,1.92437660694122,2.0,0.0,0.105263157894737,0.0,71.6328964233398,2.0,1.04957461357117,0.25
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,7.0,1.26491105556488,0.0,3.96540641784668,4.0,0.0,0.0,49.121,0.94599997997284,9.83073902130127,0.0,0.604129612445831,0.0,0.0,0.0,0.0,0.0,0.313980787992477,5.54397869110107,2.39322185516357,0.0,0.0,2.0,0.294823497533798,6.0,0.0,0.0,4.0,0.0,15.9992876052856,0.529799103736877,9.19657230377197,0.661310255527496,6.0,-0.346024066209793,0.0,2.0,0.67640632390976,0.0,0.428571432828903,52.6,160.901550292969,0.0,11.9962491989136,4.0,-220.219711303711,4.60173416137695,0.17295740544796,0.0,1.4746470451355,10.5520420074463,-28.7450065612793,0.556536734104156,14.0,0.0,6.70190715789795,0.0,5.38323068618774,394.040008544922,4.62456274032593,64.0,3.96540641784668,3.2067391872406,148.0,289.776702880859,0.0,6.87156677246094,2.44273996353149,396.606170654297,0.0,0.0,1.28027105331421,0.0587838776409626,20.0,0.0,16.6800708770752,16.375659942627,0.625942349433899,2.0,0.75,0.0,6.0,0.0,0.0,0.227670907974243,1.07039713859558,1.03460001945496,0.0,1.2598,0.0,0.0,2.0,72.5148239135742,2.0,0.0448895953595638,0.0,0.0,0.0,0.0,295.0,12.0714285714286,0.0,-99.2482376098633,5.77777777777778,0.0,-12.9547491073608,12.0714282989502,0.0,2.99432892249527,6.0,0.0277777779847383,5.77777767181396,91.808853149414,4.0,0.0277777779847383,2.99432897567749,7.9423942565918,3.96034336090088,27.4759292602539,0.0,0.0,4.80735492706299,0.377272933721542,0.203712642192841,12.0,2.52874708175659,0.0,0.642979145050049,1.73768270015717,17.0978755950928,0.880020618438721,1.05902874469757,15.9925518035889,2.0,0.0363355875015259,0.636608183383942,0.0,20.8773059844971,2.08355402946472,14.0,0.255171269178391,0.0,23.3209190368652,358.869384765625,0.142857149243355,3.09615325927734,0.105044350028038,21.9851036071777,651.363159179688,0.0,1.61641240119934,4.18144035339355,0.214623674750328,729.574279785156,0.0,0.0,0.743570029735565,2.41710042953491,0.796287357807159,945.051940917969,0.0,0.0,0.0,4.0,945.112548828125,24.0,0.248005643486977,52.5999984741211,64.0,47.6222610473633,0.0,4.0,128.87516784668,727.098876953125,2.11999988555908,0.200000002980232,0.0,0.0,0.0,616.825866699219,25.9090251922607,0.0,0.562051951885223,0.0,45.1206665039062,0.357020884752274,0.0,0.0,-0.391043871641159,0.0,0.0,-0.488640636205673,0.0,0.55915629863739,0.0833333358168602,0.231138527393341,-0.0637816563248634,0.096225045621395,-0.0625985562801361,0.0,2.0,-0.306934177875519,0.0,0.0,0.0,14.0,0.080995500087738,4.0,0.0,0.0,130.596069335938,178.741775512695,14.0,7.38015365600586,184.105995178223,0.230232909321785,0.0,0.0,3.70887160301208,0.0,0.0,0.285714285714286,0.0,52.4924011230469,4.0,0.577888965606689,0.200000002980232
-InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,12.0,0.94494080543518,0.0,8.0873851776123,4.0,0.0,2.51193714141846,86.2782,3.19700002670288,18.5069046020508,0.0,0.450149267911911,0.0,0.0,1.0,0.0,5.0,0.51288253068924,12.9950332641602,0.256239384412766,0.0,0.0,3.0,0.267159193754196,0.0,2.0,0.0,5.0,0.0,15.9979362487793,2.71335363388062,9.89323616027832,3.20906567573547,0.0,-0.298735082149506,1.0,3.0,3.76379776000977,0.0,0.5,63.68,161.193466186523,2.0,11.8900003433228,1.0,-288.852478027344,5.03371953964233,0.276629120111465,4.0,1.52219021320343,17.6459007263184,-28.1256866455078,0.559158444404602,24.0,0.0,11.2469244003296,0.0,11.1320810317993,2049.05004882812,8.84245777130127,132.0,4.20253658294678,7.35265398025513,489.0,484.499816894531,0.0,12.2891416549683,5.57721090316772,868.205017089844,0.0,1.01982450485229,3.40310382843018,0.100745432078838,37.0,0.0,34.1001739501953,18.4137859344482,2.07975745201111,0.0,1.0,0.0,11.0,0.0,0.0,1.77415037155151,0.953161716461182,0.97630000114441,0.16666667163372,2.9028,0.0,0.0,1.0,104.08154296875,3.0,0.28924697637558,0.0,0.16666667163372,4.0,0.096225045621395,1415.0,18.7810650887574,0.512891709804535,-186.510101318359,6.9575,0.435180127620697,-18.1605663299561,18.7810649871826,0.0,3.24107142857143,0.0,0.656768620014191,6.95749998092651,102.127822875977,0.0,0.746890723705292,3.48559665679932,14.8477916717529,8.64708709716797,54.4178237915039,0.0,0.0,5.58496236801147,0.197082385420799,0.158167704939842,7.0,7.86386108398438,0.0,0.750355958938599,5.32120132446289,27.4578647613525,1.3446090221405,3.65830731391907,28.1590156555176,6.0,0.0285178516060114,2.60080742835999,0.0,41.0956039428711,5.07075834274292,26.0,1.26147377490997,0.0,42.4799346923828,543.565490722656,1.62865054607391,8.04023265838623,0.640010058879852,41.3605308532715,1557.65991210938,0.0,3.21778392791748,10.8286571502686,0.148996785283089,1870.37451171875,1.0,0.0,2.5618588924408,6.70091533660889,0.841832280158997,2529.75952148438,0.16666667163372,2.0,0.0,5.0,2348.41088867188,49.0,0.651942789554596,,132.0,185.307052612305,0.0,5.0,323.306365966797,1987.71032714844,3.0,0.0,0.136082768440247,0.16666667163372,0.0,1157.05749511719,78.4274444580078,0.547409534454346,0.584840416908264,0.0,46.5394706726074,0.249644011259079,0.560343742370605,0.0,-0.402944058179855,0.0,0.0,-0.447352439165115,1.0,0.715419352054596,1.28804743289948,0.391086637973785,-0.0435588955879211,1.81203305721283,-0.524561107158661,0.0,4.0,0.385595083236694,5.0,0.0,0.0,26.0,0.449831783771515,5.0,1.0,0.0,312.838287353516,560.594116210938,26.0,11.8896579742432,306.211992263794,0.166620895266533,3.0,0.0,3.64738488197327,0.0,0.0,0.192307692307692,0.0,87.4697036743164,5.0,1.86448609828949,0.57235711812973
-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%2C1-2H3,13.0,1.26491105556488,0.0,3.96540641784668,7.0,0.0,0.0,76.823,3.64599990844727,20.4674491882324,0.0,0.407496422529221,0.0,,0.0,0.0,6.0,0.405480414628983,12.7055835723877,3.13705563545227,0.0,0.0,2.0,0.295126080513,6.0,0.0,0.0,10.0,0.0,15.9979305267334,0.505391359329224,9.60919380187988,0.659422278404236,6.0,-0.312769204378128,0.0,,0.714704036712646,0.0,0.461538463830948,52.6,176.184326171875,0.0,11.8900003433228,4.0,-292.212341308594,4.91119718551636,0.215577676892281,4.0,1.35444664955139,14.7946825027466,-26.0701637268066,0.541469812393188,20.0,,9.70190715789795,,7.55829763412476,1384.0400390625,5.86270046234131,88.0,10.3424243927002,4.46201848983765,370.0,498.315826416016,0.0,11.9466505050659,3.31807971000671,826.486877441406,0.0,0.0,2.07509207725525,0.0406057424843311,26.0,,29.7985534667969,20.6916809082031,1.24196720123291,2.0,0.857142865657806,,12.0,0.0,,0.227670907974243,0.0384944416582584,-0.196199998259544,0.0,3.6004,,0.0,,118.836357116699,2.0,0.0448895953595638,0.0,0.0,4.0,0.0,912.0,18.05,0.0,-197.097274780273,10.6875,0.0,-17.5843296051025,18.0499992370605,,6.54934601664685,6.0,0.0277777779847383,10.6875,78.7878570556641,4.0,0.0277777779847383,6.54934597015381,12.1850347518921,7.13541078567505,46.0374450683594,0.0,,5.32192802429199,0.338624000549316,0.116809248924255,12.0,4.52452898025513,0.0,0.738792777061462,2.82898664474487,23.0978755950928,1.22533237934113,1.61302578449249,21.9925518035889,2.0,0.0306770578026772,0.969862282276154,0.0,27.5414905548096,1.94548285007477,20.0,0.51934140920639,,29.9851036071777,595.712280273438,0.0769230797886848,3.09814167022705,0.285608470439911,31.3134708404541,1005.46380615234,0.0,3.55308365821838,4.37448453903198,0.177267998456955,1093.39733886719,0.0,0.0,0.743570029735565,1.24957597255707,0.883190751075745,1343.42150878906,0.0,0.0,0.0,4.0,1391.48449707031,42.0,0.248005643486977,52.5999984741211,88.0,198.032485961914,,4.0,322.131500244141,1276.85510253906,2.77999997138977,0.200000002980232,0.0,0.0,0.0,1118.69921875,104.379165649414,0.0,0.545336365699768,0.0,46.7618446350098,0.26120725274086,0.0,0.0,-0.363818198442459,0.0,0.0,-0.433227986097336,0.0,0.671923458576202,0.0833333358168602,0.193818584084511,-0.0386510863900185,0.096225045621395,-0.032525472342968,0.0,2.0,-0.324566423892975,4.0,0.0,,20.0,0.735878825187683,4.0,0.0,0.0,336.114105224609,557.465515136719,20.0,13.9565410614014,256.171993255615,0.18797579407692,4.0,0.0,6.93076992034912,,0.0,0.5,0.0,73.9672012329102,10.0,0.831095933914185,0.200000002980232
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,5.0,0.0,0.0,1.0,3.0,,0.0,40.531,3.44199991226196,6.81743383407593,,0.409288108348846,0.0,,0.0,0.0,0.0,0.292835235595703,4.47556018829346,1.72556531429291,0.0,0.0,1.0,0.0902036130428314,6.0,1.0,0.0,1.0,,12.1500968933105,0.636894524097443,8.75838088989258,0.51089733839035,6.0,-0.209916934370995,0.0,,0.42459636926651,0.0,0.400000005960464,0.0,90.5406646728516,1.0,11.8500003814697,5.0,-43.910530090332,6.0753436088562,0.242365628480911,0.0,1.25754880905151,6.69023466110229,-5.47527122497559,0.555425465106964,9.0,,4.30453062057495,,3.6421070098877,369.0,2.59263896942139,40.0,6.08364343643188,1.80083346366882,69.0,263.562072753906,0.0,4.74510288238525,1.25044357776642,127.822677612305,0.0,0.0,0.451184451580048,0.133844643831253,9.0,,13.118483543396,10.8209686279297,0.235702261328697,1.0,0.666666686534882,,4.0,,,0.38490018248558,3.17089247703552,1.78069996833801,0.0,2.81,,0.0,,32.0606994628906,0.0,0.096225045621395,0.0,0.0,2.0,0.0,88.0,7.11111111111111,0.0,-15.5488386154175,3.2396694214876,0.0,-1.93880867958069,7.11111116409302,,2.0,6.0,0.0320750139653683,3.23966932296753,0.0,5.0,0.0185185186564922,2.0,5.96410179138184,3.35405921936035,23.841516494751,0.0,,4.16992521286011,0.209667846560478,0.0,6.0,2.56538414955139,0.0,0.744309604167938,1.46623921394348,9.0,0.360976219177246,0.837939083576202,9.0,0.0,0.0305588394403458,0.478822350502014,0.0,11.0,1.04044008255005,9.0,0.165337100625038,,9.0,354.102752685547,0.5,1.05473780632019,0.0740740746259689,5.0,469.146789550781,0.0,2.68246150016785,1.04044008255005,0.127917096018791,497.826446533203,,0.0,0.5,2.82842707633972,1.0,589.866333007812,0.0,0.0,0.0,0.0,456.686920166016,21.0,0.16666667163372,0.0,40.0,24.440357208252,,0.0,173.021408081055,221.348648071289,2.45000004768372,0.0,0.0,0.0,0.0,171.733200073242,11.7854871749878,0.0,0.00105927919503301,0.0,16.2962398529053,0.255690395832062,0.0,0.0,-0.000127162595163099,0.0,0.0,-0.124005049467087,0.0,0.846303284168243,0.102062076330185,-0.000321628234814852,-0.0154623799026012,0.0589255653321743,-7.63912903494202e-05,0.0,2.0,-4.38154120274703e-06,0.0,0.0,,9.0,1.69221341609955,0.0,0.0,,93.3280563354492,45.2623596191406,9.0,3.83173489570618,108.098997116089,0.127306953072548,3.0,0.0,1.4293966293335,,0.0,0.111111111111111,0.0,44.0035018920898,1.0,0.91247695684433,0.0
-InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,10.0,0.666666686534882,0.0,5.67623996734619,12.0,0.0,0.0,94.5842,3.19300007820129,15.3172044754028,0.0,0.425738871097565,1.0,0.0,0.0,0.0,3.0,0.413467288017273,8.84559535980225,1.78468489646912,0.0,0.0,2.0,0.316858053207397,6.0,0.0,0.0,8.0,0.0,34.9688529968262,4.62140369415283,12.9021329879761,8.11710739135742,6.0,-0.349189281463623,0.0,2.0,9.18538093566895,0.0,0.5,123.04,234.882583618164,1.0,11.9884958267212,4.0,-441.151519775391,5.35171270370483,0.183120578527451,0.0,1.35072481632233,17.0351696014404,-34.2093772888184,0.511518597602844,23.0,0.0,10.9696741104126,1.0,9.59086227416992,1175.08996582031,7.97059869766235,116.0,4.79883480072021,7.12392711639404,370.0,450.499053955078,0.0,10.4794273376465,5.01232719421387,846.117797851562,0.0,0.0,3.20632028579712,0.124124981462955,38.0,0.0,33.0725173950195,23.6600246429443,2.10454869270325,2.0,1.0,0.0,9.0,0.0,0.0,2.71467137336731,10.2784357070923,3.20600008964539,0.335410207509995,4.4667,0.0,0.0,2.0,160.984222412109,2.0,0.129439666867256,0.0,0.0,6.0,0.0,1137.0,19.3263888888889,0.0,-302.357147216797,8.39273356401384,0.0279508493840694,-23.4464797973633,19.3263893127441,1.0,4.15879017013232,6.0,0.0990118458867073,8.39273357391357,87.4682998657227,4.0,0.149724587798119,4.15879011154175,16.0133018493652,11.7314939498901,51.893482208252,0.0,0.0,5.52356195449829,0.29838091135025,0.127619847655296,11.0,11.2075834274292,0.0,0.657296657562256,9.11801624298096,52.0765380859375,1.23452067375183,8.16128063201904,46.0888442993164,2.0,0.0345209501683712,5.38505029678345,0.0,64.5331802368164,4.20811891555786,24.0,3.0725269317627,0.0,70.0726699829102,597.913330078125,0.16666667163372,7.82165241241455,1.9056715965271,77.1226654052734,1765.87768554688,0.0,2.38097977638245,10.2687397003174,0.128920406103134,2082.0078125,1.0,0.0,1.8616201877594,1.4485410451889,0.872380137443542,2937.23388671875,0.176776692271233,0.0,0.0,7.0,3078.14526367188,40.0,0.396546006202698,,116.0,158.114654541016,1.0,7.0,215.616455078125,2891.2958984375,2.00999999046326,0.5,0.0,0.0,0.0,1287.26928710938,65.9346237182617,0.0,0.660801112651825,0.0,57.8694038391113,0.342703372240067,0.0641500279307365,0.0,-0.436413943767548,0.0,0.0,-0.643658220767975,0.0,0.696223318576813,0.339392274618149,0.348392695188522,-0.0499128885567188,0.61687445640564,-0.323000848293304,0.0,2.0,0.0578402876853943,0.0,0.0,0.0,24.0,0.746004581451416,5.0,1.0,0.0,308.763793945312,579.913635253906,24.0,16.2161464691162,376.71799659729,0.171221300959587,2.0,0.0,4.57036161422729,1.0,0.0,0.333333333333333,0.0,99.8277969360352,8.0,1.90124773979187,0.25
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,5.0,0.0,0.0,9.1254653930664,0.0,,0.0,53.1568,3.61999988555908,5.86912631988525,,0.430033683776855,5.0,,0.0,0.0,0.0,0.23921149969101,3.22787666320801,10.0623168945312,0.0,0.0,0.0,0.171827271580696,6.0,0.0,,0.0,,34.9729766845703,2.30384564399719,11.1922044754028,2.87501883506775,6.0,-0.356198877096176,0.0,,3.63859963417053,0.0,0.200000002980232,20.23,314.313659667969,0.0,11.9985628128052,6.0,-308.920257568359,6.18343162536621,0.162481740117073,0.0,1.15893375873566,9.46410179138184,-45.800163269043,0.489688515663147,12.0,,5.46410179138184,,5.154700756073,37.060001373291,4.97606754302979,60.0,0.0,2.87293410301208,102.0,67.1409759521484,0.0,0.0,1.65868926048279,65.988883972168,1.0,0.0,0.829344630241394,8.14897749279453e-09,21.0,,3.19320702552795,11.1807069778442,0.222222223877907,6.0,0.25,,4.0,,,0.764585077762604,7.20278263092041,2.68379998207092,0.0,4.6592,,0.0,,119.89640045166,0.0,0.384815126657486,0.0,0.0,0.0,0.0,174.0,10.0833333333333,0.0,-117.839065551758,3.39506172839506,0.0,-17.4706840515137,10.0833330154419,,1.5625,6.0,0.015625,3.3950617313385,57.0122413635254,0.0,0.0955731347203255,1.5625,9.11668109893799,4.55834054946899,22.9287929534912,0.0,,4.58496236801147,0.450024336576462,0.149460092186928,7.0,3.80834031105042,,0.176012992858887,3.44343066215515,51.3382377624512,0.172992751002312,1.72171533107758,22.0907783508301,0.0,0.0293107107281685,0.860857665538788,0.0,38.1815567016602,3.64273452758789,12.0,0.383553832769394,,77.8965454101562,324.4423828125,0.0,4.97606754302979,0.0962037816643715,58.8057632446289,991.575927734375,0.0,0.0,7.01965713500977,0.221260190010071,1146.26867675781,,0.0,1.15470051765442,0.0,0.850539922714233,1599.27185058594,0.0,0.0,1.0,1.0,1551.85754394531,13.0,0.666666686534882,20.2299995422363,60.0,14.3947553634644,,1.0,-247.17268371582,752.326538085938,1.46000003814697,0.0,0.0,0.0,0.0,374.909149169922,8.5256290435791,0.0,0.226349651813507,1.0,56.9808692932129,0.823987007141113,0.0,0.0,-0.00179769203532487,1.0,0.0,-0.809848010540009,0.0,0.395747035741806,0.0370370373129845,-0.111216224730015,-0.12006713449955,0.222222223877907,-0.0553342513740063,0.0,0.0,-4.31625630881172e-06,0.0,0.0,,12.0,6.47083139419556,0.0,0.0,,25.611234664917,25.1717643737793,12.0,4.26493215560913,265.329993247986,0.362385421991348,0.0,0.0,2.64124965667725,,0.0,0.0,0.0,56.1422996520996,0.0,4.78273811665986e-08,0.0
-InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,16.0,0.5,0.0,4.30178546905518,12.0,0.0,0.0,104.336,7.46600008010864,24.964075088501,0.0,0.471906095743179,1.0,0.0,0.0,0.0,7.0,0.40059706568718,18.0086536407471,1.3375483751297,2.0,0.0,1.0,0.327002555131912,12.0,0.0,0.0,11.0,0.0,34.9688529968262,0.696404218673706,10.3049049377441,0.91174066066742,12.0,-0.266990154981613,0.0,1.0,1.05323600769043,0.0,0.5,77.38,250.816146850586,0.0,11.8500003814697,8.0,-407.559967041016,5.14125823974609,0.291037112474442,6.0,1.53727340698242,17.9075660705566,-26.9147243499756,0.664770245552063,25.0,0.0,12.2027082443237,0.0,9.99111843109131,1801.06005859375,7.56434059143066,116.0,15.3729782104492,6.06066131591797,644.0,486.033142089844,0.0,13.3140439987183,4.75929832458496,789.772338867188,0.0,0.0,3.21978902816772,0.108381621539593,32.0,0.0,32.0377616882324,22.130012512207,2.07538032531738,4.0,1.0,0.0,15.0,0.0,0.0,0.446607679128647,1.20450627803802,1.0974999666214,0.0,6.3895,0.0,0.0,1.0,184.813705444336,1.0,0.0318100564181805,0.0,0.0,2.0,0.0,1822.0,21.301775147929,0.0,-300.310272216797,12.3984375,0.0,-19.8320960998535,21.3017749786377,1.0,8.04432132963989,12.0,0.0465087704360485,12.3984375,34.3226852416992,6.0,0.0455132834613323,8.04432106018066,15.9834108352661,10.0000715255737,57.6602401733398,0.0,0.0,5.64385604858398,0.170235559344292,0.046580333262682,15.0,7.13174057006836,0.0,0.659609973430634,4.68397998809814,41.1094207763672,1.07182335853577,3.18412828445435,32.9799423217773,1.0,0.0300332959741354,2.14270162582397,0.0,45.446174621582,2.0790114402771,26.0,1.32538497447968,0.0,42.7784309387207,702.526611328125,0.0,3.39598774909973,0.808563590049744,44.2700233459473,1626.1875,1.0,1.97805309295654,4.77781057357788,0.201191753149033,1790.07751464844,0.0,0.0,1.04676640033722,0.434940010309219,0.95341968536377,2224.16064453125,0.0,0.0,0.0,5.0,2254.20166015625,48.0,0.136082768440247,,116.0,368.790649414062,0.0,5.0,235.216995239258,2111.78051757812,2.89000010490417,0.0,0.0,0.0,0.0,1197.33227539062,136.756134033203,0.0,0.371731102466583,0.0,49.044734954834,0.340390026569366,0.0,0.0,-0.22589910030365,0.0,0.0,-0.553111732006073,0.0,0.632677853107452,0.170103460550308,0.0709676966071129,-0.0365267693996429,0.214363172650337,-0.0253239423036575,0.0,1.0,0.0204473026096821,6.0,0.0,0.0,26.0,1.77161860466003,3.0,1.0,2.0,358.133178710938,581.943176269531,26.0,16.3064842224121,355.740993499756,0.164218008518219,8.0,0.0,4.2497730255127,1.0,0.0,0.423076923076923,0.0,95.372200012207,11.0,2.70564675331116,0.0
-InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,10.0,0.333333343267441,2.0,4.50879764556885,10.0,0.0,0.0,81.966,2.8840000629425,13.5457763671875,0.0,0.514335989952087,0.0,0.0,0.0,0.0,2.0,0.369434297084808,8.38257884979248,0.372265934944153,0.0,0.0,2.0,0.231952771544456,10.0,0.0,0.0,6.0,0.0,15.9959239959717,1.15595817565918,9.94801425933838,1.55945336818695,11.0,-0.332817196846008,0.0,1.0,1.59715485572815,0.0,0.5,29.54,159.229675292969,1.0,11.8500003814697,8.0,-218.874206542969,5.25433588027954,0.214125037193298,1.0,1.42628991603851,14.5351696014404,-15.0731754302979,0.542519629001617,20.0,0.0,9.66823387145996,0.0,8.04805374145508,1384.03002929688,7.08762788772583,98.0,9.66308879852295,5.5533618927002,327.0,419.283233642578,0.0,14.1664810180664,3.96349763870239,576.339111328125,0.0,0.0,2.37198972702026,0.154571682214737,31.0,0.0,27.8113460540771,17.3985252380371,1.69774210453033,1.0,1.0,0.0,9.0,0.0,0.0,0.496786832809448,1.72055685520172,1.31169998645782,0.0,3.4755,0.0,0.0,1.0,92.1164245605469,1.0,0.0889354944229126,0.0,0.0,5.0,0.0,832.0,16.3718820861678,0.0,-126.621551513672,7.85204081632653,0.0,-8.72002696990967,16.3718814849854,0.0,4.02337472607743,11.0,0.0518340393900871,7.85204076766968,31.5481510162354,7.0,0.0675251036882401,4.02337455749512,12.2967262268066,7.10161924362183,46.626651763916,0.0,0.0,5.32192802429199,0.226594924926758,0.0545331835746765,11.0,4.74789190292358,0.0,0.724760353565216,3.47625875473022,21.9089260101318,0.99624240398407,2.33170771598816,22.4948310852051,1.0,0.0300745666027069,1.35410368442535,0.0,30.7124824523926,3.0638473033905,21.0,0.606803238391876,0.0,34.4866714477539,546.964782714844,0.646330416202545,4.69571876525879,0.360864609479904,29.8229217529297,1244.41906738281,0.0,4.75412082672119,6.01356649398804,0.168674886226654,1415.408203125,1.0,0.0,1.06423509120941,3.60365414619446,0.945466816425323,1886.74060058594,0.0,0.0,0.0,3.0,1945.18884277344,41.0,0.368390560150146,29.5400009155273,98.0,117.125694274902,0.0,3.0,260.053558349609,1607.04577636719,3.0,0.0,0.0,0.0,0.0,795.213256835938,49.7076110839844,0.0,0.351166874170303,0.0,32.4717025756836,0.275239616632462,0.0,0.0,-0.18556934595108,0.0,0.0,-0.378339350223541,0.0,0.684250235557556,0.151374712586403,-0.0768917500972748,-0.0260550379753113,0.251375645399094,0.173260554671288,0.0,3.0,-0.0799171626567841,0.0,0.0,0.0,21.0,0.0954827591776848,2.0,0.0,0.0,242.560775756836,333.419616699219,21.0,10.0652713775635,250.191993713379,0.242067709565163,3.0,0.0,3.06940412521362,0.0,0.0,0.285714285714286,0.0,86.7435989379883,6.0,2.09379363059998,0.0
-InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,12.0,0.458566069602966,0.0,6.64349460601807,4.0,0.0,0.0,103.2562,1.99100005626678,19.5889434814453,0.0,0.38702991604805,1.0,0.0,0.0,0.0,4.0,0.37448787689209,13.3384475708008,4.06359004974365,0.0,0.0,3.0,0.227300494909286,12.0,0.0,0.0,6.0,0.0,34.9688529968262,1.4532151222229,12.0036182403564,1.782719373703,12.0,-0.378121942281723,0.0,1.0,1.9645448923111,0.0,0.5,48.0,217.205581665039,0.0,11.8500003814697,11.0,-440.763671875,4.93645620346069,0.260687857866287,0.0,1.26019275188446,19.2254047393799,-39.3554840087891,0.498674958944321,27.0,0.0,13.1177234649658,0.0,11.2046709060669,1899.06005859375,9.59919834136963,136.0,15.5708599090576,7.59811925888062,523.0,516.064147949219,0.0,23.84543800354,6.24378967285156,1047.22131347656,0.0,0.0,3.96862125396729,0.0710213854908943,42.0,0.0,33.1565551757812,30.258451461792,2.87758421897888,5.0,1.0,0.0,11.0,0.0,0.0,0.710176825523376,1.46434199810028,1.21010005474091,0.0,3.5856,0.0,0.0,3.0,159.270263671875,1.0,0.0883537232875824,0.0,0.0,4.0,0.0,1836.0,21.7027348394768,0.0,-323.198638916016,10.6837606837607,0.0,-28.8581848144531,21.7027339935303,0.0,5.75778546712803,12.0,0.0974775850772858,10.6837606430054,86.8891677856445,7.0,0.0998776853084564,5.75778532028198,16.1613292694092,9.06597995758057,58.1174468994141,0.0,0.0,5.75488758087158,0.248061463236809,0.118495516479015,19.0,6.50876235961914,0.0,0.703784883022308,4.69231748580933,38.1706161499023,1.4281530380249,3.0910267829895,33.7749366760254,2.0,0.0412651039659977,2.1231734752655,0.0,46.2801399230957,3.75809693336487,29.0,1.13411295413971,0.0,49.722240447998,646.380554199219,0.200000002980232,5.59574365615845,0.695627570152283,44.6050262451172,1862.4814453125,0.0,3.42771625518799,7.62748765945435,0.111945398151875,2163.16943359375,1.0,0.0,1.49379348754883,2.85837030410767,0.881504476070404,2951.74438476562,0.0,0.0,0.0,5.0,3135.26538085938,49.0,0.337267220020294,,136.0,199.894073486328,0.0,5.0,298.858551025391,2883.888671875,3.10999989509583,0.434126824140549,0.0,0.0,0.0,1487.98498535156,90.1322860717773,0.0,0.711455285549164,0.0,69.6139373779297,0.296215116977692,0.0,0.0,-0.409012377262115,0.0,0.0,-0.601093530654907,1.0,0.859184503555298,0.253436774015427,-0.0707837417721748,-0.0536712296307087,0.325880169868469,0.278423577547073,0.0,2.0,-0.245933249592781,0.0,0.0,0.0,29.0,0.168985530734062,3.0,1.0,0.0,378.414184570312,767.895690917969,29.0,22.1876049041748,365.686990737915,0.186276659369469,3.0,0.0,4.85926198959351,1.0,0.0,0.206896551724138,0.0,114.407402038574,6.0,1.39123392105103,0.0
-InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,8.0,0.200000002980232,0.0,4.88359355926514,10.0,0.0,0.0,80.101,2.08100008964539,10.9872703552246,0.0,0.43287256360054,1.0,0.0,0.0,0.0,3.0,0.328100383281708,5.37721061706543,3.34055924415588,0.0,0.0,2.0,0.22821244597435,6.0,0.0,0.0,7.0,0.0,34.9693794250488,1.34450352191925,11.5683069229126,2.09784436225891,6.0,-0.382300406694412,0.0,1.0,2.8262927532196,0.0,0.5,29.54,194.055252075195,1.0,11.9985160827637,4.0,-280.1396484375,4.72395372390747,0.117052786052227,2.0,1.19247663021088,14.4138488769531,-27.2475700378418,0.431503623723984,19.0,0.0,9.061279296875,0.0,7.38270711898804,1339.0400390625,6.10669851303101,88.0,4.37048530578613,4.96095943450928,231.0,379.869445800781,0.0,11.2832078933716,3.70714950561523,548.382446289062,0.0,0.0,2.11238074302673,0.208318993449211,30.0,0.0,29.3245544433594,16.5052070617676,1.07599794864655,3.0,1.0,0.0,7.0,0.0,0.0,0.613974988460541,1.91185927391052,1.38269996643066,0.0,3.1641,0.0,0.0,1.0,111.373092651367,1.0,0.135511517524719,0.0,0.0,5.0,0.0,656.0,17.0526315789474,0.0,-160.779052734375,8.3232,0.0,-15.6380529403687,17.0526313781738,0.0,4.23140495867769,6.0,0.0240562614053488,8.32320022583008,43.117000579834,3.0,0.0518248938024044,4.23140478134155,12.8283252716064,7.05207300186157,45.9534454345703,0.0,0.0,5.24792766571045,0.30227729678154,0.0751265808939934,9.0,4.90519046783447,0.0,0.661880314350128,3.4034059047699,28.6216793060303,0.955495476722717,2.44951915740967,22.446569442749,1.0,0.0287584885954857,1.62706816196442,0.0,29.0003128051758,2.84527063369751,19.0,0.77486264705658,0.0,37.5887413024902,530.807678222656,1.05623698234558,5.04876184463501,0.346379935741425,39.3945808410645,1295.8232421875,0.0,5.685631275177,7.59963750839233,0.158021047711372,1475.65734863281,1.0,0.0,1.09599566459656,6.07466793060303,0.924873411655426,1995.96520996094,0.0,0.0,0.0,3.0,2248.52416992188,41.0,0.328294843435287,29.5400009155273,88.0,89.6317520141602,0.0,3.0,185.814193725586,2160.61840820312,2.67000007629395,0.0,0.0,0.0,0.0,828.522094726562,37.7682304382324,0.0,0.434747338294983,0.0,43.7527770996094,0.338119715452194,0.0,0.0,-0.221941351890564,0.0,0.0,-0.488112211227417,0.0,0.719186186790466,0.0680413842201233,-0.0808344781398773,-0.0474758632481098,0.155437618494034,0.173467963933945,0.0,4.0,-0.14359675347805,0.0,0.0,0.0,19.0,0.0,3.0,0.0,0.0,218.016448974609,314.730224609375,19.0,9.47274494171143,261.622993469238,0.264784634113312,3.0,0.0,3.32120227813721,1.0,0.0,0.368421052631579,0.0,82.6396026611328,7.0,2.28885698318481,0.0
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,6.0,1.5,0.0,0.0,13.0,0.0,1.0,58.7885,2.26600003242493,8.42396640777588,0.0,0.518788635730743,4.0,0.0,1.0,0.0,0.0,0.298220306634903,4.36965942382812,4.18578910827637,0.0,0.0,0.0,0.455169320106506,0.0,0.0,0.0,5.0,0.0,78.91943359375,5.41833448410034,13.0214252471924,3.47051763534546,0.0,-0.287688881158829,0.0,1.0,3.11068367958069,0.0,0.5,54.57,278.684631347656,1.0,11.9988651275635,0.0,-408.777587890625,3.67474341392517,0.13903820514679,0.0,1.34710717201233,10.6986703872681,-40.0711822509766,0.53009819984436,13.0,0.0,5.74914741516113,0.0,5.98896408081055,205.089996337891,3.98449015617371,60.0,0.0,1.58406031131744,114.0,192.783157348633,0.0,0.0,1.17221164703369,282.776397705078,0.0,0.0,0.433012694120407,0.101454265415668,17.0,2.0,25.2584495544434,11.7369756698608,0.0,0.0,1.0,0.0,5.0,0.0,0.0,3.33353495597839,8.26735019683838,2.87529993057251,0.747574687004089,3.6512,0.0,0.0,3.0,131.390823364258,0.0,1.32844984531403,0.0,0.0,2.0,0.584445416927338,248.0,13.0,0.0,-192.725463867188,4.48148148148148,0.0,-18.8922710418701,13.0,0.0,4.1522491349481,0.0,0.0,4.48148155212402,77.3136215209961,0.0,0.0,4.15224933624268,11.5772085189819,5.68663454055786,29.0055503845215,0.0,0.0,4.70043992996216,0.379828125238419,0.163984954357147,5.0,6.61643362045288,0.0,0.408899962902069,4.15257549285889,123.689979553223,0.599778831005096,1.05312252044678,37.9461097717285,0.0,0.024894542992115,0.728197395801544,0.0,95.7728805541992,3.93712306022644,12.0,0.27329483628273,0.0,131.981796264648,394.154174804688,0.25,3.31286859512329,0.0,65.9625015258789,793.076232910156,0.0,0.0,3.70475006103516,0.310289740562439,858.232055664062,0.0,0.0,2.49692630767822,0.5,0.836015045642853,1088.31823730469,0.465451836585999,0.400000005960464,0.0,4.0,851.012023925781,20.0,0.61237245798111,54.5699996948242,60.0,40.8236694335938,1.0,4.0,-85.9014739990234,579.505065917969,0.910000026226044,1.5,0.20412415266037,0.0,0.0,691.553955078125,20.4505195617676,0.0,0.739598512649536,0.0,51.8081550598145,0.591100037097931,0.0,0.0,-0.663879036903381,0.0,0.0,-0.867031872272491,0.0,0.832916975021362,0.0,0.540416538715363,-0.0849924013018608,0.0,-0.281187504529953,0.0,2.0,-0.161739096045494,0.0,0.0,0.0,12.0,1.01420485973358,4.0,0.0,0.0,90.8910446166992,133.319961547852,12.0,5.53360557556152,373.727994918823,0.195450514554977,2.0,0.0,3.19965934753418,2.0,0.0,0.416666666666667,0.0,58.2458992004395,5.0,0.854647278785706,0.0
-InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,15.0,0.534522473812103,0.0,9.42908191680908,6.0,0.0,2.6482093334198,107.912,4.00799989700317,20.8114490509033,0.0,0.429989129304886,3.0,0.0,1.0,0.0,0.0,0.371305525302887,15.2720460891724,1.55050039291382,0.0,0.0,1.0,0.267464101314545,12.0,2.0,0.0,7.0,1.0,34.969856262207,2.49684023857117,10.3233079910278,2.70376133918762,12.0,-0.307072520256042,1.0,1.0,3.17473649978638,0.0,0.466666668653488,59.32,408.469757080078,3.0,11.8500003814697,12.0,-840.444152832031,4.54064416885376,0.300371795892715,1.0,1.39794862270355,21.1814346313477,-58.7454833984375,0.596653938293457,29.0,0.0,13.7344188690186,0.0,13.0147409439087,1589.06994628906,9.9403142929077,152.0,10.2044124603271,7.96026802062988,703.0,317.921783447266,0.0,19.6294040679932,6.40257167816162,654.137817382812,0.0,1.39207708835602,3.88840484619141,0.0766881927847862,42.0,0.0,27.170726776123,18.5771007537842,2.62241744995117,4.0,0.875,0.0,14.0,0.0,1.0,1.84618031978607,11.2004013061523,3.34669995307922,0.16666667163372,6.31708,0.0,1.0,2.0,296.708984375,2.0,0.225947737693787,0.0,0.16666667163372,2.0,0.096225045621395,2425.0,23.6586888657648,0.512891709804535,-610.491516113281,10.08,0.407229274511337,-42.6722221374512,23.6586894989014,0.0,5.43751795461074,12.0,0.576754927635193,10.0799999237061,161.841247558594,8.0,0.640931010246277,5.82579278945923,17.2459125518799,9.64611625671387,59.1452751159668,0.0,0.0,5.85798120498657,0.189482748508453,0.222801670432091,13.0,8.33999919891357,0.0,0.437672764062881,5.13575649261475,48.6109466552734,0.900530576705933,3.31092739105225,37.3119049072266,2.0,0.0255744997411966,2.31452298164368,1.0,58.3771896362305,4.8864049911499,31.0,1.10724103450775,0.0,52.5467910766602,564.55029296875,0.5,7.09278106689453,0.525345504283905,55.7862701416016,1826.70385742188,0.0,2.40250897407532,9.59420013427734,0.129923895001411,2142.56469726562,0.0,0.0,2.70853662490845,3.86244177818298,0.777198314666748,2762.05981445312,0.16666667163372,2.0,0.0,4.0,2703.07104492188,47.0,0.483302026987076,59.3199996948242,152.0,207.820053100586,0.0,4.0,-90.5479736328125,2595.4443359375,3.10999989509583,0.200000002980232,0.136082768440247,0.16666667163372,0.0,1494.58190917969,90.8916625976562,0.547409534454346,0.631684482097626,0.0,77.3225860595703,0.562327265739441,0.496193736791611,0.0,-0.288121998310089,0.0,0.0,-1.15701258182526,1.0,0.767951786518097,1.1016058921814,-0.061634935438633,-0.0808730274438858,1.40459990501404,0.16561795771122,0.0,2.0,-0.136566579341888,3.0,0.0,0.0,31.0,0.58428817987442,3.0,0.0,0.0,230.935684204102,475.16015625,31.0,13.4942483901978,416.149989128113,0.149161353707314,2.0,0.0,3.94341039657593,2.0,0.0,0.225806451612903,0.0,118.564903259277,7.0,1.59599232673645,0.0
-InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,10.0,0.0,0.0,6.05824279785156,6.0,1.0,0.0,75.8302,2.11100006103516,16.3298854827881,0.0,0.477722108364105,2.0,0.0,0.0,0.0,1.0,0.362969756126404,12.7449598312378,4.55095148086548,0.0,0.0,0.0,0.366735994815826,6.0,0.0,0.0,3.0,0.0,34.969856262207,1.27205157279968,10.5567970275879,1.86974239349365,6.0,-0.335412532091141,0.0,2.0,1.92393565177917,0.0,0.5,73.21,291.498840332031,1.0,11.9885129928589,6.0,-526.568664550781,5.18118906021118,0.335351318120956,1.0,1.38442230224609,15.7316865921021,-48.2861061096191,0.543730437755585,21.0,0.0,9.79060173034668,0.0,9.59767055511475,805.080017089844,6.91688203811646,108.0,1.98270320892334,6.49101209640503,333.0,306.946441650391,0.5,9.84980869293213,4.12562656402588,554.473510742188,1.0,0.0,3.07228994369507,0.0522601529955864,32.0,0.0,22.2476902008057,21.2625541687012,1.65272998809814,3.0,1.0,0.0,9.0,0.0,0.0,0.995753526687622,1.24970042705536,1.11790001392365,0.0,3.0873,0.0,0.0,0.0,174.446090698242,1.0,0.0752226859331131,1.0,0.0,3.0,0.0,915.0,17.3553719008264,0.0,-315.122528076172,7.05078125,0.0353553406894207,-28.8965911865234,17.3553714752197,0.0,4.05,6.0,0.0882791131734848,7.05078125,140.392181396484,3.0,0.145135462284088,4.05000019073486,12.8896455764771,6.92212057113647,41.6143074035645,0.0,0.0,5.39231729507446,0.167271435260773,0.234594851732254,15.0,5.62123441696167,0.0,0.512906432151794,3.12200856208801,39.8288803100586,0.926523387432098,2.39520812034607,28.2292327880859,3.0,0.0355296544730663,1.28845059871674,0.0,44.6234588623047,3.65136551856995,22.0,0.822535634040833,1.0,44.5125389099121,458.053070068359,0.5,6.79193878173828,0.364492654800415,56.1704788208008,1388.92944335938,0.0,1.06365919113159,8.59389019012451,0.163991138339043,1622.19384765625,2.0,0.70710676908493,2.06331372261047,2.97564768791199,0.765405118465424,2274.90991210938,0.0,0.0,0.0,6.0,2192.85986328125,34.0,0.37306547164917,,108.0,94.0603332519531,0.0,6.0,15.4476041793823,2039.75610351562,2.00999999046326,0.0,0.0,0.0,0.0,1081.04223632812,48.0208206176758,0.0,0.574943542480469,1.0,69.5486602783203,0.487093567848206,0.078567422926426,0.0,-0.414250105619431,1.0,0.0,-0.879894495010376,0.0,0.947393000125885,0.315898060798645,0.399855703115463,-0.0806859210133553,0.603152692317963,-0.441376090049744,0.0,2.0,0.21503446996212,0.0,1.0,0.0,22.0,0.649819850921631,6.0,1.0,0.0,183.690628051758,331.822052001953,22.0,12.7244749069214,317.066992759705,0.185599327087402,3.0,0.0,2.73152327537537,2.0,0.0,0.136363636363636,0.0,82.7414016723633,3.0,0.853402316570282,0.696238338947296
-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%2C1-5H3,9.0,0.0,0.0,2.94168281555176,9.0,0.0,0.0,79.249,3.07500004768372,16.7143115997314,0.0,0.575047731399536,0.0,0.0,0.0,0.0,2.0,0.273282736539841,9.48984336853027,2.43546485900879,0.0,0.0,0.0,0.299359709024429,6.0,1.0,0.0,7.0,0.0,31.9720726013184,1.90711963176727,9.67841529846191,2.66581845283508,6.0,-0.309417396783829,0.0,0.0,2.37209272384644,0.0,0.444444447755814,95.37,90.6593475341797,1.0,11.8900003433228,2.0,-138.630279541016,4.99172258377075,0.175825655460358,0.0,1.54048383235931,14.4662551879883,-11.9776315689087,0.692153334617615,19.0,0.0,8.8979959487915,1.0,8.19718456268311,1258.06994628906,5.50829362869263,90.0,0.646330416202545,4.7468409538269,266.0,542.202392578125,0.0,3.08086538314819,3.09187316894531,829.100036621094,0.0,0.0,2.04244256019592,0.0573969073593616,26.0,0.0,37.6853485107422,19.0960693359375,1.26112627983093,3.0,0.800000011920929,0.0,8.0,0.0,0.0,1.44108521938324,4.06869220733643,2.0171000957489,0.111803397536278,4.2353,0.0,0.0,3.0,57.374828338623,2.0,0.0577350258827209,0.0,0.0,7.0,0.0,720.0,17.0526315789474,0.0,-87.7337951660156,7.69526627218935,0.0,-7.58018445968628,17.0526313781738,0.0,5.47919143876338,6.0,0.0144337564706802,7.69526624679565,42.2350158691406,1.0,0.0286596473306417,5.47919130325317,13.7544717788696,8.89717674255371,46.2586517333984,0.0,0.0,5.24792766571045,0.374835550785065,0.066736564040184,11.0,7.16955280303955,0.0,0.856746971607208,4.55974721908569,33.8215484619141,1.31008088588715,3.38412761688232,33.8517189025879,0.0,0.0301741566509008,1.54264938831329,0.0,43.4697799682617,3.01612949371338,19.0,0.986797273159027,0.0,41.4071273803711,590.626708984375,1.54871988296509,4.7674298286438,0.517177760601044,41.7638168334961,1001.29431152344,0.5,3.25366878509521,5.52602338790894,0.195726349949837,1111.78576660156,0.0,0.0,1.91957592964172,5.53954696655273,0.933263421058655,1464.86462402344,0.176776692271233,0.0,0.0,6.0,1459.27624511719,40.0,0.16666667163372,95.370002746582,90.0,148.32194519043,1.0,6.0,451.543029785156,1386.63256835938,2.00999999046326,1.5,0.0,0.0,0.0,967.730346679688,74.5695037841797,0.0,0.543546617031097,0.0,31.0736999511719,0.143252998590469,0.0,0.0,-0.45906063914299,0.0,0.0,-0.219053030014038,0.0,0.735402762889862,0.0680413842201233,0.413914769887924,-0.0189261417835951,0.155437618494034,-0.362432897090912,0.0,5.0,0.218080326914787,0.0,0.0,0.0,19.0,1.33699715137482,4.0,1.0,2.0,343.139129638672,524.705688476562,19.0,12.0851716995239,283.183997154236,0.201694160699844,2.0,0.0,6.26511764526367,0.0,0.0,0.368421052631579,0.0,81.5680999755859,7.0,0.959349751472473,0.0
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,8.0,0.0,0.0,0.0,8.0,0.0,0.0,68.977,3.66199994087219,13.0635576248169,0.0,0.479556888341904,0.0,0.0,0.0,0.0,2.0,0.262971967458725,8.15768718719482,3.51250004768372,0.0,0.0,0.0,0.102512523531914,6.0,0.0,0.0,5.0,0.0,31.9730739593506,5.49251508712769,12.5554723739624,7.34266519546509,6.0,-0.34125080704689,0.0,0.0,6.21160078048706,0.0,0.5,76.43,180.197052001953,0.0,11.8500003814697,6.0,-146.065277099609,5.35234975814819,0.218346014618874,0.0,1.2886403799057,10.4413108825684,-11.0270843505859,0.546111524105072,14.0,0.0,6.69961881637573,1.0,5.62237358093262,659.039978027344,4.21332597732544,64.0,7.15874099731445,3.11491703987122,170.0,315.637908935547,0.0,3.44160127639771,2.0809338092804,255.851806640625,0.0,0.0,0.98559856414795,0.0483361817896366,17.0,0.0,24.6541042327881,13.0522661209106,0.594861328601837,1.0,1.0,0.0,7.0,0.0,0.0,3.39741611480713,4.59888029098511,2.14450001716614,0.580947518348694,4.7952,0.0,0.0,1.0,89.3479995727539,0.0,0.0,0.0,0.0,4.0,0.0,316.0,12.0714285714286,0.0,-72.4242706298828,5.77777777777778,0.0,-5.467613697052,12.0714282989502,1.0,3.96,6.0,0.0320750139653683,5.77777767181396,8.34430694580078,5.0,0.039283711463213,3.96000003814697,11.0003433227539,9.00868606567383,37.8338966369629,0.0,0.0,4.80735492706299,0.327202469110489,0.0168287996202707,6.0,10.2958879470825,0.0,0.636578559875488,8.20757389068604,32.6803894042969,0.51600193977356,5.65989065170288,31.7858638763428,0.0,0.0263238102197647,3.38220000267029,0.0,41.3203964233398,1.93680453300476,14.0,1.82041966915131,0.0,34.0891990661621,487.490661621094,0.200000002980232,2.85430860519409,1.00565886497498,27.1707897186279,1015.64862060547,0.0,3.10698246955872,2.7887110710144,0.125902980566025,1125.796875,0.0,0.0,1.13090085983276,0.447213590145111,0.983171224594116,1407.27368164062,0.176776692271233,0.0,0.0,3.0,1269.15893554688,29.0,0.0,76.4300003051758,64.0,77.8012237548828,1.0,3.0,135.440856933594,1019.22009277344,2.11999988555908,0.0,0.0,0.0,0.0,401.917083740234,42.7196159362793,0.0,0.152647241950035,0.0,24.0793495178223,0.363421440124512,0.0,0.0,-0.083590880036354,0.0,0.0,-0.294584482908249,0.0,0.797505617141724,0.102062076330185,0.0125428251922131,-0.0222394242882729,0.0721687823534012,-0.0109102427959442,0.0,2.0,0.00173615640960634,0.0,0.0,0.0,14.0,0.110972538590431,1.0,0.0,0.0,156.504302978516,126.86026763916,14.0,6.4717698097229,231.217000007629,0.420945674180984,2.0,0.0,4.27442836761475,0.0,0.0,0.357142857142857,0.0,72.3348007202148,5.0,0.631442546844482,0.0
-InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,9.0,0.25,0.0,3.14734530448914,3.0,1.0,0.0,67.2758,3.7739999294281,,0.0,,0.0,0.0,0.0,0.0,2.0,,,,0.0,0.0,0.0,0.199127539992332,6.0,0.0,0.0,2.0,0.0,31.9720726013184,0.94354808330536,11.4480514526367,1.20997631549835,6.0,-0.366386115550995,0.0,0.0,1.28226053714752,0.0,0.444444447755814,67.12,,0.0,11.9962186813354,2.0,,6.25758361816406,,6.0,,11.3804693222046,,,16.0,0.0,7.7708568572998,0.0,6.64261770248413,660.039978027344,5.33859014511108,78.0,6.45515155792236,4.31372308731079,238.0,,0.0,8.00344467163086,3.08332085609436,,1.0,0.0,1.59447717666626,,21.0,0.0,19.7276916503906,,0.992761492729187,1.0,0.800000011920929,0.0,8.0,0.0,0.0,0.379690766334534,0.153507232666016,0.391799986362457,0.0,3.2695,0.0,0.0,1.0,,1.0,0.0931186228990555,0.0,0.0,3.0,0.0,459.0,12.4567474048443,0.0,,6.07438016528926,0.0,,12.4567470550537,1.0,3.49519890260631,6.0,0.0945750176906586,6.07438039779663,,5.0,0.10809437930584,3.49519896507263,9.82838535308838,6.05270099639893,35.3923072814941,0.0,0.0,5.0,,,12.0,4.45836496353149,0.0,,3.29184412956238,24.036678314209,,2.21097350120544,21.6682167053223,3.0,,1.46519470214844,0.0,29.3897457122803,1.87561523914337,17.0,0.568450570106506,1.0,31.3908805847168,,0.0,2.97497844696045,0.28918269276619,21.8246440887451,1093.02758789062,0.0,1.25351905822754,3.57279539108276,,1227.20629882812,0.0,0.0,0.811611413955688,1.70914804935455,,1574.22058105469,0.0,0.0,0.0,4.0,1459.92895507812,29.0,0.19245009124279,,78.0,,0.0,4.0,,1111.70959472656,2.33999991416931,0.0,0.0,0.0,0.0,,,0.0,0.322891980409622,1.0,,,0.0,0.0,-0.164527058601379,1.0,0.0,,0.0,,0.185395404696465,-0.0672471523284912,,0.203614637255669,0.0325915552675724,0.0,1.0,0.109154462814331,0.0,1.0,0.0,17.0,,3.0,1.0,0.0,,,17.0,,222.203996658325,,0.0,0.0,,0.0,0.0,0.117647058823529,0.0,42.0199012756348,2.0,,0.0
-InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,13.0,0.0,0.0,10.7566661834717,2.0,0.0,0.0,91.3241,1.85500001907349,19.4584655761719,0.0,0.416995406150818,1.0,0.0,0.0,0.0,7.0,0.303557962179184,14.6129302978516,3.43920850753784,0.0,0.0,1.0,0.290362358093262,6.0,1.0,0.0,4.0,0.0,18.9984073638916,2.15444278717041,10.9861907958984,2.86790466308594,6.0,-0.35058930516243,0.0,2.0,3.53887033462524,0.0,0.461538463830948,69.81,198.495178222656,2.0,11.9961566925049,6.0,-416.248291015625,4.42482376098633,0.313235431909561,3.0,1.30553114414215,18.4219207763672,-38.3589859008789,0.584977805614471,26.0,0.0,12.4904022216797,0.0,11.6332807540894,2159.07006835938,9.78349113464355,144.0,10.8488063812256,8.14951515197754,558.0,461.190338134766,0.685006737709045,20.277099609375,6.77823734283447,967.125244140625,1.0,0.0,5.23650789260864,0.0614522397518158,47.0,0.0,35.2959671020508,23.7443027496338,3.99460816383362,4.0,0.857142865657806,0.0,12.0,0.0,1.0,0.95981878042221,0.360480159521103,-0.600399971008301,0.0,1.198,0.0,0.0,0.0,130.944396972656,1.0,0.193468108773232,1.0,0.288675129413605,7.0,0.0,1601.0,19.3222354340071,0.129099443554878,-274.592987060547,7.78799351000541,0.0,-25.3048686981201,19.3222351074219,0.0,3.56033324375168,11.0,0.215902388095856,7.78799343109131,160.997680664062,2.0,0.357806622982025,3.80580282211304,14.9495706558228,9.3375186920166,55.7060317993164,1.0,0.0,5.70043992996216,0.187567189335823,0.244052171707153,10.0,7.38068819046021,0.0,0.699106395244598,5.49305438995361,30.9054145812988,1.46603989601135,3.94646501541138,32.0737266540527,2.0,0.0359933637082577,2.84948754310608,0.0,45.2606315612793,4.92870712280273,29.0,1.86750531196594,1.0,53.0220603942871,498.687835693359,0.0,7.74906301498413,1.21023750305176,52.8895721435547,1812.80004882812,0.0,2.00016760826111,11.5133409500122,0.129117384552956,2209.5986328125,3.0,0.0,1.97935700416565,0.897316217422485,0.755947828292847,3108.82080078125,0.0,0.0,0.0,3.0,3467.37353515625,50.0,0.63663649559021,,144.0,158.405029296875,0.0,5.0,262.695190429688,3099.75439453125,2.77999997138977,0.0,0.0,0.288675129413605,0.0,1383.37353515625,75.1717529296875,0.16666667163372,0.659746408462524,1.0,62.1032867431641,0.300893634557724,0.0,0.0,-0.242021694779396,2.0,0.0,-0.630979895591736,0.0,0.79376345872879,0.375888139009476,-0.129058614373207,-0.058147381991148,0.775881409645081,-0.146106049418449,0.0,1.0,0.288331657648087,0.0,0.0,0.0,29.0,0.365451097488403,6.0,2.0,0.0,304.240600585938,637.99853515625,29.0,15.6637725830078,337.224991798401,0.157860830426216,2.0,0.0,3.64976978302002,0.0,0.0,0.137931034482759,0.0,96.1724014282227,4.0,1.19576632976532,0.94494080543518
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,7.0,0.0,0.0,1.0,0.0,0.0,0.0,52.5584,2.5699999332428,10.003023147583,0.0,0.524303197860718,0.0,0.0,0.0,0.0,10.0,0.345138698816299,6.63698196411133,1.14746129512787,0.0,0.0,0.0,0.097245916724205,0.0,0.0,0.0,0.0,0.0,14.0040864944458,1.10406935214996,10.3902502059937,1.87841093540192,0.0,-0.276660978794098,0.0,0.0,2.6114501953125,0.0,0.428571432828903,6.48,16.0813541412354,0.0,11.8999996185303,2.0,-12.1748828887939,7.34404706954956,0.247623205184937,6.0,1.42632043361664,9.3804693222046,-2.12545323371887,0.556878507137299,14.0,0.0,6.94948959350586,0.0,5.99413299560547,1114.02001953125,5.39393424987793,76.0,14.8473701477051,4.74499130249023,170.0,403.614349365234,0.333333343267441,8.50282955169678,4.10802173614502,305.568634033203,0.0,0.0,2.5777428150177,0.0680919736623764,22.0,0.0,25.8241405487061,13.6731672286987,1.87205219268799,0.0,0.75,0.0,6.0,0.0,0.0,0.381720691919327,0.987638413906097,-0.993799984455109,0.0,1.8584,0.0,0.0,0.0,6.74927568435669,0.0,0.104056939482689,0.0,0.0,4.0,0.0,271.0,9.2421875,0.0,-5.10974597930908,3.86776859504132,0.0,-0.892043590545654,9.2421875,0.0,1.64828303850156,0.0,0.136803403496742,3.86776852607727,6.33227252960205,0.0,0.205669313669205,1.64828300476074,8.96549510955811,6.16923141479492,36.6558609008789,0.0,0.0,4.80735492706299,0.268410414457321,0.0150877712294459,4.0,4.78169775009155,0.0,0.96168327331543,3.91961240768433,14.7199764251709,0.728071868419647,3.16491675376892,16.9971122741699,2.0,0.0325787626206875,2.56391787528992,0.0,23.3294811248779,1.82649207115173,16.0,1.51187324523926,0.0,23.0247287750244,413.363433837891,0.0,3.26907587051392,1.03820252418518,16.6647415161133,1050.43823242188,0.0,0.0,4.82355833053589,0.0588592812418938,1243.03466796875,2.0,0.0,0.605498850345612,0.0,0.98491221666336,1743.30078125,0.0,0.0,0.0,2.0,1684.17346191406,34.0,0.191638320684433,,76.0,46.3096237182617,0.0,2.0,387.532989501953,1126.13073730469,2.55999994277954,0.0,0.0,0.0,0.0,317.743499755859,24.1691207885742,0.0,0.162430375814438,0.0,15.798620223999,0.0383167006075382,0.0,0.0,-0.0821050181984901,0.0,0.0,-0.0290088336914778,0.0,0.732963860034943,0.222222223877907,-0.0609587766230106,-0.00506427185609937,0.371211022138596,0.0812335163354874,0.0,0.0,-0.0232678279280663,0.0,0.0,0.0,16.0,1.16146242618561,2.0,3.0,0.0,169.395202636719,128.245834350586,16.0,5.73856925964355,172.14599609375,0.364110440015793,0.0,0.0,2.68491578102112,0.0,0.0,0.0,0.0,54.1688003540039,0.0,0.681125640869141,0.0
-InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,10.0,0.81649661064148,0.0,3.91424512863159,8.0,0.0,3.14734530448914,92.5108,2.63299989700317,13.3084630966187,0.0,0.377989709377289,2.0,0.0,1.0,0.0,0.0,0.418977797031403,6.46354818344116,3.39686512947083,0.0,0.0,2.0,0.303270369768143,12.0,1.0,0.0,5.0,0.0,78.9193344116211,1.93664383888245,12.0665073394775,2.17081260681152,12.0,-0.371004849672318,0.0,1.0,2.56192755699158,0.0,0.5,46.53,285.588470458984,1.0,11.8500003814697,10.0,-457.390594482422,5.514732837677,0.114254020154476,1.0,1.21505427360535,16.3280620574951,-31.4739398956299,0.4180868268013,22.0,0.0,10.335259437561,0.0,9.81021308898926,1059.05004882812,7.67780923843384,112.0,8.69190216064453,5.86328792572021,337.0,314.662902832031,0.0,15.5898456573486,4.49943161010742,503.955383300781,1.0,3.26598644256592,3.01444935798645,0.122207768261433,36.0,2.0,22.9453125,18.7631340026855,1.9277560710907,4.0,1.0,0.0,9.0,0.0,0.0,1.32889437675476,6.43586158752441,2.53690004348755,0.0279508493840694,4.3991,0.0,0.0,1.0,171.424880981445,1.0,0.145252838730812,0.0,0.0,2.0,0.0232923738658428,993.0,18.3402646502836,0.0,-274.549346923828,7.71349862258953,0.0,-18.892276763916,18.3402652740479,0.0,4.30839002267574,12.0,0.0555555559694767,7.71349859237671,62.5180549621582,8.0,0.136886715888977,4.30839014053345,15.3877849578857,8.3789529800415,49.0946884155273,0.0,0.0,5.45943164825439,0.392120212316513,0.104153119027615,6.0,7.00961065292358,0.0,0.524218559265137,4.21947526931763,110.83959197998,0.839573919773102,2.61257028579712,35.6337203979492,1.0,0.0312587954103947,1.94318199157715,0.0,58.7098159790039,4.58840990066528,23.0,1.28193199634552,1.0,63.1484680175781,537.733337402344,0.5,6.98256731033325,0.651617705821991,51.2867317199707,1688.42395019531,0.0,2.46885371208191,9.56938934326172,0.189310237765312,1951.64965820312,0.0,0.0,2.07462286949158,2.92173647880554,0.895846903324127,2718.20922851562,0.096225045621395,0.5,0.0,3.0,2865.59838867188,38.0,0.733301997184753,46.5299987792969,112.0,120.89688873291,0.0,3.0,29.0744247436523,2612.85302734375,2.77999997138977,0.0,0.164266422390938,0.0,0.0,961.346008300781,52.7298164367676,0.0,0.402813315391541,1.0,50.2370758056641,0.475781470537186,0.0,0.0,-0.179166406393051,1.0,0.0,-0.761998414993286,0.0,0.688962519168854,0.16666667163372,-0.100788466632366,-0.0524345971643925,0.25,0.129028648138046,0.0,2.0,0.0135192386806011,0.0,1.0,0.0,23.0,0.0,3.0,0.0,0.0,188.876846313477,302.499908447266,23.0,11.2625970840454,411.991991996765,0.231605246663094,3.0,0.0,5.2185173034668,0.0,0.0,0.217391304347826,0.0,100.894401550293,5.0,1.6263974905014,0.333333343267441
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,8.0,2.42946577072144,0.0,0.5,14.0,0.0,0.0,48.4825,0.0430000014603138,13.2000188827515,0.0,0.449992120265961,0.0,0.0,0.0,0.0,0.0,0.38592866063118,9.2385482788086,3.41006970405579,0.0,0.0,0.0,0.458035498857498,0.0,0.0,0.0,6.0,0.0,30.973762512207,0.552688717842102,7.28969812393188,0.579788684844971,0.0,-0.319486886262894,0.0,2.0,0.43774488568306,0.0,0.5,80.87,114.461524963379,0.0,11.996319770813,2.0,-187.415954589844,3.17193746566772,0.274916797876358,0.0,1.35157227516174,11.1902341842651,-28.2716083526611,0.515651524066925,14.0,0.0,6.4696741104126,0.0,5.57618522644043,494.070007324219,4.05002927780151,60.0,0.0,2.31682276725769,159.0,372.208526611328,0.0,2.0,1.12076044082642,609.443359375,0.0,0.0,0.520220041275024,0.0614070184528828,17.0,0.0,31.2716903686523,20.3902912139893,0.343443363904953,0.0,1.0,0.0,7.0,0.0,0.0,0.348629206418991,0.221746817231178,0.470899999141693,0.0186432246118784,1.4807,0.0,0.0,4.0,55.7049942016602,1.0,0.0,0.0,0.0,1.0,0.0,332.0,14.0,0.0,-91.2097320556641,6.47750865051903,0.0,-13.7589445114136,14.0,0.0,5.48096885813149,0.0,0.0,6.47750854492188,115.028663635254,0.0,0.0,5.48096895217896,8.69799613952637,4.01046085357666,29.4303092956543,0.0,0.0,4.80735492706299,0.238703936338425,0.236358627676964,10.0,2.63429951667786,0.0,0.764806747436523,1.57733941078186,24.2972278594971,1.25227224826813,0.75281822681427,24.7335586547852,2.0,0.0418975688517094,0.340150713920593,0.0,28.4861698150635,2.51063656806946,13.0,0.0879847630858421,0.0,24.47487449646,371.641387939453,1.06486093997955,3.20971894264221,0.0461396239697933,20.7845134735107,395.755310058594,0.0,1.14297616481781,2.57801580429077,0.279719978570938,409.79345703125,0.0,0.0,1.50412690639496,2.42946577072144,0.763641357421875,493.082916259766,0.176776692271233,0.0,0.0,6.0,467.021514892578,27.0,0.0,80.870002746582,60.0,75.9478607177734,1.0,6.0,257.747009277344,411.927642822266,1.46000003814697,1.85314404964447,0.0,0.0,0.0,796.859313964844,39.152271270752,0.0,0.831988573074341,0.0,48.6618995666504,0.235193282365799,0.0,0.0,-0.763272225856781,0.0,0.0,-0.385098606348038,1.0,0.870352923870087,0.0,0.666885256767273,-0.0580919422209263,0.0,-0.412969946861267,0.0,4.0,0.215046420693398,0.0,0.0,0.0,13.0,0.308186054229736,6.0,0.0,0.0,181.142730712891,296.597839355469,13.0,9.92334461212158,211.044996261597,0.192818626761436,4.0,0.0,3.15089654922485,0.0,0.0,0.461538461538462,0.0,49.6941986083984,6.0,0.810573816299438,0.16666667163372
-InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,17.0,0.5,0.0,0.0666666701436043,20.0,0.0,0.0,82.7198,4.69399976730347,17.3385238647461,0.0,0.406284004449844,0.0,0.0,0.0,0.0,12.0,0.477624654769897,10.936577796936,2.38900899887085,1.0,0.0,0.0,0.258078664541245,0.0,0.0,1.0,15.0,0.0,15.995924949646,0.109956599771976,7.62052345275879,0.0777510553598404,0.0,-0.36618372797966,0.0,1.0,0.0549782998859882,0.0,0.470588237047195,88.2,132.135848999023,0.0,11.9779033660889,0.0,-250.395217895508,3.72172856330872,0.22307562828064,10.0,1.30473363399506,15.0541954040527,-32.5056304931641,0.420824944972992,20.0,0.0,9.62589740753174,0.0,7.60768461227417,2120.05004882812,4.31294870376587,78.0,19.1782283782959,2.87293863296509,500.0,498.007751464844,0.0,3.66455483436584,1.90647447109222,943.71630859375,3.0,0.0,1.25969266891479,0.0695870518684387,17.0,0.0,36.7634162902832,24.3435535430908,0.828237235546112,0.0,0.888888895511627,0.0,16.0,0.0,0.0,0.155502110719681,11.6110563278198,-3.40750002861023,0.0,2.9336,0.0,0.0,1.0,83.2645645141602,1.0,0.0,2.0,0.0,3.0,0.0,1296.0,20.0,0.0,-157.784942626953,15.39,0.0,-20.4832153320312,20.0,0.0,19.0588235294118,0.0,0.0,15.3900003433228,122.355323791504,0.0,0.0,19.0588226318359,12.8791284561157,7.83915185928345,51.9745826721191,0.0,0.0,5.32192802429199,0.29964542388916,0.194170534610748,4.0,5.21602916717529,1.0,0.790308356285095,3.191890001297,22.6289024353027,1.49762094020844,2.08023023605347,20.6610164642334,2.0,0.0386317558586597,1.3459450006485,0.0,23.0168952941895,0.577350258827209,19.0,0.863338470458984,0.0,18.1627388000488,507.788299560547,0.0,0.40824830532074,0.547972500324249,17.1627388000488,917.392272949219,0.0,1.55799615383148,0.288675129413605,0.136126726865768,906.078063964844,0.0,0.0,0.81649661064148,0.5,0.805829465389252,911.765502929688,0.0,0.0,0.0,5.0,825.555358886719,51.0,0.0,88.1999969482422,78.0,162.177795410156,0.0,5.0,365.871887207031,776.777709960938,2.55999994277954,0.0,0.0,0.0,1.0,1194.11145019531,76.2838439941406,0.0,0.376236647367477,3.0,56.8491859436035,0.209691643714905,0.0,0.0,-0.257107794284821,2.0,0.0,-0.397362142801285,0.0,0.940823674201965,0.0,0.106714904308319,-0.0515844821929932,0.0,-0.029239559546113,0.0,1.0,-0.0077746300958097,8.0,0.0,0.0,19.0,1.15158951282501,5.0,0.0,0.0,313.81640625,594.676818847656,19.0,15.3399353027344,254.183994293213,0.166773527860641,12.0,0.5,5.19540977478027,0.0,1.0,0.789473684210526,0.0,61.4561996459961,15.0,1.20653688907623,0.0
-InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,12.0,0.70710676908493,0.0,9.35554885864258,4.0,0.0,2.8096649646759,85.846,2.9449999332428,19.7038822174072,0.0,0.486717313528061,0.0,0.0,1.0,0.0,2.0,0.459343791007996,15.6164636611938,0.942140221595764,0.0,0.0,3.0,0.266078442335129,0.0,2.0,0.0,5.0,0.0,15.9969291687012,2.77576041221619,9.98341941833496,3.13606452941895,0.0,-0.307410597801208,1.0,2.0,3.37407088279724,1.0,0.5,43.37,203.55615234375,3.0,11.8900003433228,2.0,-315.734436035156,4.73956394195557,0.344418317079544,3.0,1.43022894859314,16.6543369293213,-32.6523780822754,0.484167873859406,22.0,0.0,10.1956129074097,0.0,10.0808916091919,1747.03002929688,7.43176794052124,116.0,1.44224953651428,6.13484001159668,413.0,501.808807373047,0.0,9.47784423828125,4.42717266082764,778.351928710938,0.0,0.822267234325409,2.44903612136841,0.0546149685978889,31.0,0.0,30.0689678192139,23.3606395721436,1.5067173242569,0.0,1.0,0.0,11.0,0.0,0.0,1.81525766849518,14.1676959991455,3.76399993896484,0.16666667163372,3.4492,0.0,1.0,1.0,143.581390380859,1.0,0.311660498380661,0.0,0.16666667163372,5.0,0.096225045621395,1112.0,18.3402646502836,0.512891709804535,-222.7080078125,6.85714285714286,0.458260327577591,-23.0318450927734,18.3402652740479,0.0,3.44047080126754,0.0,0.636521816253662,6.85714292526245,73.170051574707,0.0,0.697323858737946,3.75308632850647,14.025710105896,7.71570062637329,51.8490333557129,0.0,0.0,5.45943164825439,0.152827277779579,0.103733599185944,4.0,7.16413450241089,0.0,0.711417257785797,4.71444368362427,24.3234062194824,1.10347402095795,3.07025861740112,24.3283672332764,5.0,0.033118512481451,1.94815766811371,1.0,34.7670211791992,4.51125478744507,23.0,0.93906831741333,0.0,34.6530113220215,632.194946289062,2.43123912811279,6.90394163131714,0.461349844932556,35.4274826049805,1404.57263183594,0.0,4.64490032196045,8.90266704559326,0.171487107872963,1662.79724121094,0.0,0.0,2.4996120929718,10.9791650772095,0.896266400814056,2193.90478515625,0.16666667163372,1.94416129589081,0.0,3.0,1998.67712402344,46.0,0.55313503742218,43.3699989318848,116.0,137.381042480469,0.0,3.0,298.252655029297,1837.05407714844,3.22000002861023,0.0,0.136082768440247,0.16666667163372,0.0,1094.08630371094,67.0715408325195,0.547409534454346,0.415267020463943,0.0,56.0130195617676,0.288582742214203,0.574761152267456,0.0,-0.191579267382622,0.0,0.0,-0.447618514299393,1.0,0.97047746181488,1.19974839687347,0.0566780343651772,-0.0462914668023586,1.58842551708221,-0.150567620992661,1.0,5.0,0.108615897595882,3.0,0.0,0.0,23.0,0.221114560961723,3.0,0.0,0.0,353.958374023438,549.022155761719,23.0,16.4777774810791,276.205992698669,0.198096320033073,3.0,0.0,3.01129055023193,0.0,0.0,0.217391304347826,0.0,86.4591979980469,5.0,1.07612693309784,0.16666667163372
-InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,18.0,0.825481832027435,0.0,3.43569183349609,10.0,0.0,1.08554196357727,91.712,3.58299994468689,31.3655414581299,0.0,0.382519870996475,3.0,0.0,1.0,0.0,3.0,0.503615021705627,27.0195732116699,0.822598814964294,0.0,0.0,1.0,0.438198626041412,12.0,0.0,0.0,10.0,0.0,19.0012607574463,0.878164649009705,8.49049854278564,0.883155941963196,12.0,-0.332377970218658,0.0,1.0,0.870188176631927,0.0,0.5,57.65,301.60009765625,1.0,11.9973821640015,8.0,-686.859313964844,3.44582653045654,0.39608097076416,3.0,1.42490744590759,19.8635959625244,-42.3860130310059,0.538772642612457,27.0,0.0,12.7910432815552,0.0,11.8921804428101,1602.07995605469,8.64403343200684,132.0,8.97106170654297,6.19739151000977,754.0,504.641632080078,0.0,14.4580173492432,4.8188362121582,1149.26281738281,0.0,1.54814040660858,3.2749879360199,0.0366278886795044,37.0,0.0,33.4991416931152,32.6174507141113,2.24048924446106,4.0,1.0,0.0,17.0,0.0,3.0,0.572224676609039,0.135497614741325,0.368099987506866,0.0134987309575081,5.0033,0.0,0.0,3.0,243.16259765625,3.0,0.0553561411798,0.0,0.0,4.0,0.00449957698583603,2356.0,23.280612244898,0.0,-553.774658203125,11.2534626038781,0.0,-34.1733703613281,23.2806129455566,0.0,8.09951325040563,12.0,0.0492943525314331,11.2534627914429,98.6631698608398,7.0,0.0422228537499905,8.09951305389404,14.9542226791382,8.43760871887207,52.7548599243164,0.0,0.0,5.75488758087158,0.101930804550648,0.122374184429646,14.0,5.73746776580811,0.0,0.625918507575989,3.49682211875916,34.963996887207,1.42545688152313,2.00204133987427,32.4023704528809,1.0,0.0404561683535576,1.24787724018097,0.0,49.2327117919922,4.1889476776123,28.0,0.628140270709991,0.0,45.8591232299805,707.578552246094,0.142857149243355,4.94328117370605,0.361430644989014,39.268424987793,1268.95690917969,0.0,3.235999584198,5.85124635696411,0.183580607175827,1413.791015625,0.0,0.0,2.59413981437683,2.03771543502808,0.877625823020935,1821.85241699219,0.288675129413605,0.140028014779091,0.0,5.0,1778.56481933594,47.0,0.599679350852966,57.6500015258789,132.0,251.708129882812,0.0,5.0,203.04150390625,1533.22863769531,2.67000007629395,0.608220219612122,0.144337564706802,0.0,0.0,1836.12219238281,121.099235534668,0.0,0.888810396194458,0.0,75.0034637451172,0.374081492424011,0.0,0.0,-0.519438922405243,0.0,0.0,-0.851927280426025,0.0,0.96159416437149,0.16666667163372,0.0494445040822029,-0.0525723360478878,0.218443363904953,0.0263792183250189,0.0,2.0,0.0218576788902283,2.0,0.0,0.0,28.0,2.34975838661194,3.0,1.0,1.0,406.863128662109,926.583679199219,28.0,26.297550201416,363.205989837646,0.145881503820419,4.0,0.0,3.19711494445801,0.0,0.0,0.357142857142857,0.0,95.7761993408203,10.0,1.14885354042053,0.0
-InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,14.0,1.35477125644684,0.0,5.50270652770996,7.0,1.0,0.0,96.082,0.513000011444092,19.7728137969971,0.0,0.436767101287842,1.0,1.0,0.0,0.0,1.0,0.406758666038513,13.5513553619385,1.32756423950195,0.0,2.0,1.0,0.294689565896988,12.0,0.0,1.0,8.0,0.0,34.9688529968262,1.43145215511322,12.3442010879517,1.94524192810059,12.0,-0.36176261305809,0.0,3.0,2.07078218460083,0.0,0.5,148.45,326.460296630859,0.0,11.9961862564087,6.0,-883.770263671875,4.83738660812378,0.264014661312103,0.0,1.41579484939575,20.0267333984375,-53.9153938293457,0.572269141674042,27.0,0.0,12.7623872756958,0.0,11.806921005249,1147.11999511719,8.6237850189209,134.0,3.80727863311768,7.60611152648926,594.0,425.969177246094,0.0,9.51453399658203,5.2673864364624,1153.15368652344,2.0,0.0,3.36389565467834,0.0823583975434303,41.0,0.0,32.7041053771973,31.3233165740967,2.05769515037537,5.0,1.0,0.0,13.0,0.0,0.0,0.854319393634796,0.654480993747711,0.809000015258789,0.0361295826733112,2.9201,0.0,0.0,2.0,245.638366699219,3.0,0.120112083852291,1.0,0.0,2.0,0.0104297120124102,1958.0,23.280612244898,0.0,-664.974792480469,10.6837606837607,0.0,-40.5675315856934,23.2806129455566,0.0,6.77953825260299,12.0,0.0422115363180637,10.6837606430054,148.774444580078,5.0,0.0666891485452652,6.77953815460205,15.4249572753906,8.62839984893799,50.6938934326172,0.0,0.0,5.75488758087158,0.232288703322411,0.197725430130959,23.0,6.10556173324585,0.0,0.56612503528595,3.94491815567017,46.9272727966309,1.53257369995117,2.69532346725464,42.0036354064941,2.0,0.041629571467638,1.61581027507782,0.0,56.650691986084,4.28867101669312,28.0,0.833499372005463,1.0,60.8938331604004,603.655029296875,0.0714285746216774,7.63889122009277,0.437546759843826,70.6746368408203,1806.12231445312,2.38110160827637,1.77243030071259,10.0953178405762,0.108797632157803,2075.74853515625,0.0,0.0,2.52571153640747,2.2487781047821,0.802274584770203,2872.88916015625,0.20412415266037,0.0,0.0,10.0,2935.6591796875,42.0,0.428855359554291,,134.0,212.918960571289,0.0,10.0,99.5088577270508,2834.44995117188,1.78999996185303,0.090909093618393,0.0833333358168602,0.0,0.0,2036.92395019531,91.7886962890625,0.0,0.927502512931824,2.0,85.2387084960938,0.43387496471405,0.0,0.0,-0.677612900733948,2.0,0.0,-1.17455565929413,0.0,0.932336449623108,0.151374712586403,0.595542311668396,-0.0716550797224045,0.254045605659485,-0.673881828784943,0.0,2.0,0.336980193853378,0.0,1.0,0.0,28.0,0.0410584658384323,9.0,1.0,2.0,320.511749267578,867.666809082031,28.0,23.5685863494873,399.706993103027,0.123649261891842,2.0,0.0,4.59300136566162,1.0,0.0,0.285714285714286,0.0,98.4304962158203,8.0,1.62845718860626,1.42381393909454
-InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,13.0,1.35477125644684,0.0,5.50270652770996,7.0,2.0,0.0,88.31,0.580999970436096,20.1297721862793,0.0,0.496917277574539,0.0,1.0,0.0,0.0,0.0,0.251579612493515,14.5800619125366,0.985581457614899,1.0,2.0,1.0,0.294350326061249,6.0,0.0,3.0,6.0,0.0,31.9720726013184,1.44807934761047,12.1847591400146,1.95552241802216,6.0,-0.381221890449524,0.0,3.0,2.08239483833313,0.0,0.461538463830948,164.57,282.573364257812,2.0,11.9961957931519,5.0,-828.642456054688,4.85228109359741,0.29322749376297,0.0,1.34404838085175,19.3196258544922,-47.8792762756348,0.595551490783691,26.0,0.0,12.2623872756958,0.0,11.4264936447144,1466.11999511719,8.52371883392334,130.0,3.96540641784668,7.23944282531738,542.0,431.256164550781,0.0,6.484206199646,5.13594055175781,1264.65270996094,4.0,0.0,3.26269459724426,0.0643840134143829,40.0,0.0,36.6569328308105,30.72243309021,1.85989797115326,2.0,0.857142865657806,0.0,12.0,0.0,0.0,0.838079810142517,0.0668739601969719,-0.258599996566772,0.0323152802884579,1.1927,0.0,0.0,2.0,201.709213256836,1.0,0.114717841148376,1.0,0.0,2.0,0.00932861771434546,1753.0,22.2908093278464,0.0,-591.509460449219,9.97229916897507,0.0,-34.1776428222656,22.2908096313477,0.0,6.26086956521739,12.0,0.0486111119389534,9.97229957580566,136.120178222656,4.0,0.0766307339072227,6.26086950302124,14.7140941619873,8.19360637664795,50.521068572998,0.0,0.0,5.70043992996216,0.211312666535378,0.190690025687218,19.0,5.99102210998535,0.0,0.60414445400238,3.98130059242249,38.5745086669922,1.77164530754089,2.70116305351257,39.3842658996582,3.0,0.0430388934910297,1.64937102794647,0.0,51.8659400939941,4.35770654678345,27.0,0.816033720970154,1.0,56.3227310180664,577.709350585938,0.325904011726379,7.58908128738403,0.393464684486389,61.3842811584473,1742.07409667969,3.63872194290161,1.47186672687531,9.99205493927002,0.100263960659504,2007.33544921875,0.0,0.0,2.52571153640747,4.031494140625,0.809309959411621,2789.96411132812,0.20412415266037,0.0,0.0,10.0,2829.662109375,45.0,0.428855359554291,,130.0,186.936462402344,0.0,10.0,148.682815551758,2677.94946289062,1.67999994754791,0.090909093618393,0.0833333358168602,0.0,0.0,2093.29516601562,86.4280471801758,0.0,0.958904266357422,2.0,78.6017074584961,0.395855516195297,0.0,0.0,-0.79074764251709,2.0,0.0,-1.16084086894989,0.0,0.930810153484344,0.151374712586403,0.756403386592865,-0.0670738220214844,0.254045605659485,-0.682878851890564,0.0,3.0,0.253541797399521,0.0,1.0,0.0,27.0,0.0,11.0,1.0,0.0,307.843383789062,902.746459960938,27.0,21.9305801391602,366.249994277954,0.120164826512337,0.0,0.0,4.25367593765259,0.0,0.0,0.222222222222222,0.0,91.4300994873047,6.0,1.29603552818298,1.42381393909454
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,8.0,0.0,2.0,2.38110160827637,4.0,0.0,0.0,62.3268,1.15299999713898,10.6873035430908,0.0,0.414988070726395,0.0,0.0,0.0,0.0,2.0,0.275060296058655,7.22445774078369,7.06213712692261,0.0,0.0,2.0,0.126113414764404,10.0,0.0,1.0,3.0,0.0,14.0040864944458,0.559204041957855,9.96251010894775,0.819384932518005,11.0,-0.328825294971466,0.0,0.0,0.943503081798553,0.0,0.5,39.67,152.920288085938,0.0,11.8500003814697,8.0,-155.575561523438,4.88621807098389,0.256988793611526,0.0,1.235191822052,9.8031187057495,-15.2181625366211,0.54514342546463,14.0,0.0,6.91501474380493,0.0,5.54160308837891,659.02001953125,4.65166854858398,68.0,11.5796747207642,3.89639210700989,181.0,309.714721679688,0.0,11.696270942688,3.22507834434509,315.092529296875,2.0,0.0,1.9576632976532,0.03069718927145,19.0,0.0,15.3048982620239,21.3317680358887,1.31503546237946,1.0,1.0,0.0,7.0,0.0,0.0,0.227670907974243,0.125245213508606,0.353899985551834,0.0,1.4936,0.0,0.0,0.0,70.7462844848633,0.0,0.0448895953595638,0.0,0.0,2.0,0.0,303.0,10.5155555555556,0.0,-71.9747009277344,5.18559556786704,0.0,-7.04045486450195,10.5155553817749,0.0,2.5344,11.0,0.0518340393900871,5.18559551239014,27.1256885528564,7.0,0.0697323083877563,2.53439998626709,8.03301525115967,4.83316898345947,32.655101776123,0.0,0.0,4.80735492706299,0.293317764997482,0.0586330220103264,11.0,3.24216079711914,0.0,0.669458031654358,2.24942445755005,14.7199764251709,0.681082308292389,1.58639764785767,15.498556137085,0.0,0.0461092814803123,1.0926661491394,0.0,19.6647415161133,1.38068211078644,15.0,0.547699630260468,0.0,19.8585433959961,435.509338378906,0.0,2.42886900901794,0.304065406322479,15.664740562439,878.76318359375,0.0,0.0,3.37284302711487,0.125547036528587,997.880737304688,0.0,0.0,0.469416111707687,0.0,0.941366970539093,1307.78039550781,0.0,0.0,0.0,1.0,1254.86938476562,28.0,0.136082768440247,38.0499992370605,68.0,44.1627388000488,0.0,1.0,156.79443359375,893.270324707031,2.55999994277954,0.0,0.0,0.0,1.0,470.668090820312,26.0456123352051,0.0,0.0859493538737297,2.0,36.5499305725098,0.330541968345642,0.0,0.0,-0.0323376543819904,1.0,0.0,-0.336281418800354,0.0,0.715348660945892,0.151374712586403,-0.0379227101802826,-0.0328945331275463,0.251375645399094,0.033585824072361,0.0,0.0,-0.00319017819128931,0.0,0.0,0.0,15.0,1.44422590732574,2.0,0.0,0.0,143.284881591797,145.772842407227,15.0,9.86882305145264,172.14599609375,0.323155164718628,2.0,0.0,3.13477611541748,0.0,0.333333343267441,0.2,0.0,65.427001953125,3.0,0.328070193529129,0.0
-InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,11.0,0.0,0.0,6.63197565078735,3.0,0.0,1.62648916244507,87.557,2.32299995422363,12.1553688049316,0.0,0.363958299160004,3.0,0.0,1.0,0.0,2.0,0.480375289916992,5.08738565444946,0.0,0.0,0.0,3.0,0.41632866859436,12.0,2.0,0.0,3.0,0.0,19.0004138946533,1.70571434497833,11.0307531356812,2.31763672828674,12.0,-0.304261177778244,0.0,1.0,3.09368753433228,0.0,0.454545468091965,22.0,239.603958129883,2.0,11.8500003814697,10.0,-407.929931640625,3.66526317596436,0.0638974383473396,0.0,1.30124545097351,17.3196258544922,-31.6531867980957,0.45691192150116,24.0,0.0,11.3591918945312,0.0,11.1511268615723,1384.05004882812,8.50010204315186,128.0,13.6788625717163,6.98111391067505,436.0,322.707458496094,0.0,20.3938236236572,6.01499891281128,549.415161132812,0.0,2.08726143836975,3.6217052936554,0.212884366512299,39.0,0.0,26.2247257232666,16.8608570098877,2.75215911865234,3.0,0.833333313465118,0.0,10.0,0.0,3.0,0.905696094036102,8.43089294433594,2.90359997749329,0.0134987309575081,4.7381,0.0,0.0,0.0,134.732040405273,0.0,0.15186819434166,0.0,0.0,3.0,0.00449957698583603,1293.0,18.7810650887574,0.0,-229.383666992188,7.70914127423823,0.0,-17.7989482879639,18.7810649871826,0.0,4.41145833333333,18.0,0.0971205905079842,7.70914125442505,31.4976234436035,9.0,0.138195022940636,4.41145849227905,13.2544221878052,7.80398797988892,49.0152740478516,0.0,0.0,5.58496236801147,0.368585705757141,0.0560145564377308,6.0,6.26265668869019,0.0,0.573894560337067,4.49364709854126,29.640588760376,0.977065563201904,3.27712106704712,28.5760021209717,1.0,0.0299849081784487,2.46219682693481,0.0,45.2480430603027,4.52014017105103,26.0,1.35810506343842,0.0,44.3176345825195,530.813781738281,0.0,6.60102605819702,0.859463512897491,43.0372848510742,1554.7275390625,0.0,2.32601118087769,9.81948852539062,0.244504541158676,1845.10021972656,1.0,0.0,2.59698700904846,1.54308187961578,0.94398546218872,2608.62280273438,0.288675129413605,0.142857149243355,0.0,1.0,2713.142578125,42.0,0.726230323314667,,128.0,118.68766784668,0.0,2.0,83.1035232543945,2445.97290039062,3.0,0.0,0.144337564706802,0.0,0.0,957.345092773438,47.5511589050293,0.0,0.490348100662231,0.0,48.5140419006348,0.426105439662933,0.0,0.0,-0.250023633241653,0.0,0.0,-0.72545200586319,0.0,0.480845600366592,0.240950956940651,-0.0114829326048493,-0.0562912039458752,0.323965907096863,-0.0509561449289322,0.0,1.0,0.158872187137604,0.0,0.0,0.0,26.0,0.0,2.0,1.0,0.0,181.462097167969,308.942413330078,26.0,9.48105239868164,315.20899105072,0.178589627146721,0.0,0.0,4.48029518127441,0.0,0.0,0.115384615384615,0.0,95.2941970825195,3.0,2.58768796920776,0.0
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,12.0,0.81649661064148,0.0,4.7000994682312,3.0,0.0,1.44224953651428,82.961,2.47099995613098,16.2603740692139,0.0,0.404821008443832,4.0,0.0,1.0,0.0,1.0,0.285166174173355,11.2882881164551,0.714203953742981,0.0,0.0,1.0,,12.0,0.0,0.0,6.0,0.0,,1.14801645278931,,1.30554282665253,12.0,,0.0,2.0,1.46037209033966,0.0,0.5,64.28,379.82421875,0.0,,11.0,-655.022338867188,,0.270665526390076,0.0,1.22505581378937,17.9054126739502,-47.2419853210449,0.53506863117218,24.0,0.0,11.2185640335083,0.0,10.9847717285156,744.090026855469,7.87338829040527,122.0,5.48673915863037,6.20285034179688,467.0,320.515380859375,0.0,14.3522424697876,4.93690824508667,552.741821289062,0.0,1.50522947311401,3.40746545791626,0.0585946999490261,37.0,0.0,21.142276763916,16.9593772888184,2.16802096366882,6.0,1.0,0.0,11.0,1.0,3.0,0.66884708404541,1.08201599121094,1.04019999504089,0.0134987309575081,5.9812,0.0,0.0,2.0,266.005950927734,0.0,0.100262925028801,0.0,0.0,3.0,0.00449957698583603,1442.0,20.3136,0.0,-458.738098144531,8.5895061728395,0.0,-33.0854339599609,20.3136005401611,0.0,5.49702541914548,12.0,0.0481125228106976,8.58950614929199,13.8122491836548,6.0,0.0795264393091202,5.49702548980713,13.0192022323608,7.05687046051025,41.8937225341797,0.0,0.0,5.58496236801147,0.247184589505196,0.0197222158312798,17.0,4.97187566757202,0.0,0.457657098770142,3.21019530296326,39.6767501831055,0.789248287677765,2.08590865135193,31.2985782623291,0.0,0.0242159310728312,1.3685896396637,0.0,50.2506294250488,4.60834836959839,25.0,0.679407715797424,0.0,51.5329284667969,686.527404785156,0.0,6.10168695449829,0.347134828567505,48.326343536377,1229.35681152344,0.0,1.40093696117401,8.04668807983398,0.241636574268341,1423.57836914062,0.0,0.0,2.75293874740601,1.05623698234558,0.98027777671814,1953.25732421875,0.288675129413605,0.090909093618393,0.0,4.0,1988.42944335938,35.0,0.754987955093384,52.5999984741211,122.0,119.444557189941,0.0,2.0,-59.3088340759277,1695.23815917969,2.11999988555908,0.25,0.144337564706802,0.0,0.0,1207.76416015625,59.9558181762695,0.0,0.622854709625244,0.0,64.2013626098633,0.542342901229858,0.0,0.0,-0.285691052675247,0.0,1.0,-0.935292422771454,0.0,0.78461104631424,0.136082768440247,-0.046412356197834,-0.0674558281898499,0.285683363676071,0.0102788805961609,0.0,1.0,0.0681882053613663,0.0,0.0,0.0,25.0,0.0,0.0,0.0,0.0,224.469635009766,387.107025146484,25.0,11.8773231506348,350.614990234375,0.199034810066223,2.0,0.0,4.01931381225586,1.0,0.0,0.24,0.0,50.7649993896484,6.0,0.952771663665771,0.5
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,8.0,0.666666686534882,0.0,3.87917613983154,5.0,0.0,0.0,50.4555,1.47000002861023,8.99665451049805,0.0,0.372581213712692,3.0,0.0,0.0,0.0,1.0,0.292644500732422,6.92703676223755,7.89043951034546,0.0,0.0,0.0,0.285609513521194,6.0,0.0,0.0,3.0,0.0,34.9710578918457,1.00232315063477,9.68872833251953,0.980071365833282,6.0,-0.329835563898087,0.0,1.0,1.25393283367157,0.0,0.5,62.25,306.862823486328,0.0,11.9985513687134,3.0,-452.458953857422,3.69126772880554,0.327467739582062,0.0,1.22505962848663,10.7151784896851,-51.95166015625,0.559834003448486,14.0,0.0,6.50290775299072,0.0,6.1345329284668,142.070007324219,4.30905485153198,66.0,0.25,2.90312910079956,168.0,129.710830688477,0.0,4.59175682067871,2.36031723022461,191.254272460938,1.0,0.0,1.38072717189789,0.0239673480391502,18.0,0.0,9.82682800292969,19.0960941314697,0.611921787261963,4.0,1.0,0.0,7.0,0.0,0.0,0.564293265342712,2.58212757110596,1.60689997673035,0.0,1.1705,0.0,0.0,1.0,133.968231201172,3.0,0.112873218953609,0.0,0.0,1.0,0.0,318.0,12.0714285714286,0.0,-197.531661987305,5.18559556786704,0.0,-22.6807270050049,12.0714282989502,0.0,3.59183673469388,6.0,0.0161374304443598,5.18559551239014,147.682418823242,1.0,0.0614824593067169,3.59183669090271,8.89706134796143,4.49948740005493,25.0331726074219,1.0,0.0,4.80735492706299,0.206075668334961,0.338276088237762,7.0,3.4028058052063,0.0,0.297110974788666,2.13063788414001,39.8216552734375,0.438080191612244,1.20427596569061,21.5159511566162,1.0,0.0437408275902271,0.772702872753143,0.0,34.1896324157715,2.33358860015869,14.0,0.340672612190247,1.0,43.8817253112793,288.891235351562,0.0,2.55570721626282,0.111640796065331,32.6141510009766,792.083740234375,0.0,0.0,3.85326457023621,0.193657428026199,885.427856445312,0.0,0.0,1.28202176094055,0.0,0.661723911762238,1158.06457519531,0.0,0.0,0.0,3.0,1056.5751953125,18.0,0.284517794847488,,66.0,26.5019512176514,0.0,4.0,-177.152008056641,679.586242675781,1.46000003814697,0.0,0.0,0.0,0.0,643.713256835938,14.7360849380493,0.0,0.544802665710449,0.0,71.0477523803711,0.702889025211334,0.0,0.0,-0.255913019180298,1.0,0.0,-1.03638625144958,0.0,0.911290049552917,0.0555555559694767,-0.126059740781784,-0.118998616933823,0.205950379371643,0.185315892100334,0.0,0.0,-0.128822922706604,0.0,0.0,0.0,14.0,2.90505623817444,3.0,1.0,1.0,56.6283340454102,83.4965744018555,14.0,8.33685207366943,252.439993858337,0.223618224263191,2.0,0.0,1.85399150848389,3.0,0.0,0.214285714285714,0.0,53.8456993103027,3.0,0.215625941753387,0.5
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,6.0,1.70639371871948,0.0,6.08364343643188,4.0,0.0,0.0,35.2562,-0.178000003099442,7.11109399795532,0.0,0.400036066770554,0.0,0.0,0.0,0.0,1.0,0.268661856651306,5.08599472045898,5.09438419342041,0.0,0.0,0.0,0.319439470767975,0.0,0.0,0.0,2.0,0.0,16.0007839202881,0.61109459400177,8.26325798034668,0.649395048618317,0.0,-0.393215447664261,0.0,1.0,0.56864470243454,0.0,0.5,107.22,171.955383300781,2.0,11.9963550567627,2.0,-352.071136474609,4.17457628250122,0.286414802074432,2.0,1.14774167537689,9.30096530914307,-57.1300849914551,0.479043751955032,12.0,0.0,5.57458591461182,0.0,4.98060655593872,268.059997558594,4.42106199264526,58.0,0.0,2.81999206542969,109.0,194.417037963867,0.0,2.00685381889343,1.81742203235626,398.060363769531,4.0,0.0,0.87671047449112,0.061433169990778,17.0,0.0,11.6196556091309,29.8712635040283,0.242502436041832,0.0,1.0,0.0,5.0,0.0,0.0,0.335568726062775,3.09513640403748,-1.75929999351501,0.0,-1.4074,0.0,0.0,1.0,62.9997100830078,1.0,0.0604817979037762,0.0,0.0,1.0,0.0,188.0,10.0833333333333,0.0,-128.989151000977,3.80622837370242,0.0294627826660872,-20.93088722229,10.0833330154419,0.0,1.8595041322314,0.0,0.055390790104866,3.80622839927673,276.626251220703,0.0,0.0584451928734779,1.85950410366058,5.96715831756592,3.1958475112915,20.7063446044922,0.0,0.0,4.58496236801147,0.223347097635269,0.755041122436523,7.0,2.30967831611633,0.0,0.53065413236618,1.4760023355484,16.6468143463135,1.08649110794067,0.822777032852173,14.3246440887451,3.0,0.0815325155854225,0.387654721736908,0.0,21.4274806976318,2.75469398498535,12.0,0.139851212501526,4.0,24.3035507202148,89.7461700439453,0.0,3.75595569610596,0.0297298952937126,15.3159589767456,472.321624755859,0.0,0.0,4.68645620346069,0.155998602509499,540.219787597656,0.0,0.0,0.992387473583221,0.0,0.244958862662315,734.853393554688,0.0,0.0,0.0,6.0,612.085998535156,20.0,0.42198634147644,,58.0,21.6334114074707,0.0,6.0,22.4616508483887,359.198211669922,1.46000003814697,0.0,0.0,0.0,0.0,750.131469726562,10.9934787750244,0.0,0.63394683599472,4.0,87.001350402832,0.46934586763382,0.078567422926426,0.0,-0.168417930603027,4.0,0.0,-0.960965156555176,0.0,0.865849673748016,0.281063169240952,-0.218943372368813,-0.155934453010559,0.449220955371857,0.0723711773753166,0.0,0.0,-0.0212198682129383,0.0,4.0,0.0,12.0,1.3442291021347,6.0,1.0,0.0,71.2290420532227,145.838348388672,12.0,10.9440078735352,168.059995651245,0.191934525966644,2.0,0.0,1.58824217319489,0.0,0.0,0.166666666666667,0.0,36.4584999084473,2.0,0.436857044696808,2.35033822059631
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,5.0,0.0,0.0,2.38110160827637,2.0,0.0,0.0,35.8714,0.497000008821487,6.40175914764404,0.0,0.5192831158638,0.0,0.0,0.0,0.0,0.0,0.189964458346367,3.81103730201721,8.15443325042725,0.0,0.0,1.0,0.362979084253311,6.0,0.0,0.0,1.0,0.0,16.0060253143311,0.373803436756134,8.4421329498291,0.38775846362114,6.0,-0.331026911735535,0.0,1.0,0.304398387670517,0.0,0.400000005960464,66.15,147.622085571289,0.0,11.9886617660522,5.0,-162.669876098633,4.15986633300781,0.196483209729195,0.0,1.20376789569855,7.56047773361206,-27.358512878418,0.494520246982574,10.0,0.0,4.71521425247192,0.0,4.16961240768433,199.029998779297,3.03412985801697,46.0,3.96540641784668,2.33534574508667,76.0,191.649459838867,0.0,5.55315780639648,1.34171581268311,211.185165405273,2.0,0.0,0.565641164779663,0.00124078651424497,12.0,0.0,7.95044898986816,20.5490455627441,0.240562617778778,2.0,0.666666686534882,0.0,4.0,0.0,0.0,0.20114566385746,0.0523036904633045,-0.228699997067451,0.0,-0.3677,0.0,0.0,0.0,50.0839729309082,1.0,0.0372324176132679,0.0,0.0,0.0,0.0,114.0,8.1,0.0,-55.1892623901367,3.40828402366864,0.0,-9.2819652557373,8.10000038146973,0.0,1.99111111111111,6.0,0.0277777779847383,3.40828394889832,115.653930664062,4.0,0.0299263969063759,1.99111115932465,5.24221324920654,2.79375624656677,19.6915512084961,1.0,0.0,4.32192802429199,0.40344825387001,0.340888977050781,10.0,1.89240300655365,0.0,0.564885139465332,1.19119846820831,11.9089260101318,0.622466444969177,0.691772222518921,10.8303689956665,1.0,0.0605681352317333,0.355156183242798,0.0,14.7710237503052,1.49826681613922,10.0,0.104194834828377,1.0,13.8269233703613,223.617614746094,0.0,2.17455840110779,0.0317815840244293,10.6014852523804,449.891967773438,0.0,0.0,2.13370633125305,0.265142470598221,493.364807128906,0.0,0.0,0.705118358135223,0.0,0.659111022949219,616.551086425781,0.0,0.0,0.0,2.0,511.944854736328,17.0,0.232307806611061,63.3199996948242,46.0,16.3737983703613,0.0,3.0,44.0273666381836,256.833312988281,1.89999997615814,0.0,0.0,0.0,1.0,373.855041503906,9.89385318756104,0.0,0.215010762214661,1.0,47.9075584411621,0.435114860534668,0.0,0.0,-0.104750737547874,1.0,0.0,-0.479468107223511,0.0,0.804683804512024,0.0833333358168602,0.0243179220706224,-0.0806389823555946,0.131445854902267,-0.0614637583494186,0.0,0.0,0.034843273460865,0.0,0.0,0.0,10.0,2.48483514785767,3.0,0.0,0.0,65.0212097167969,71.6491165161133,10.0,6.97170639038086,130.081996917725,0.297334164381027,0.0,0.0,2.58277869224548,0.0,0.0,0.1,0.0,40.5047988891602,1.0,0.00794321577996016,0.5
-InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,9.0,0.0,0.0,4.13085174560547,5.0,0.0,1.65458810329437,84.316,4.80200004577637,13.3231792449951,0.0,0.392579793930054,3.0,0.0,1.0,0.0,4.0,0.394027352333069,7.52779912948608,0.0,0.0,0.0,1.0,,6.0,1.0,0.0,8.0,0.0,,1.214390873909,,1.68843078613281,6.0,,0.0,4.0,2.19697690010071,0.0,0.444444447755814,94.88,315.601898193359,1.0,,5.0,-486.988952636719,,0.173761412501335,3.0,1.19804656505585,18.0685501098633,-40.3638381958008,0.411439418792725,24.0,0.0,11.1460838317871,0.0,11.1552791595459,1129.09997558594,7.28762435913086,124.0,6.14874696731567,5.72664833068848,344.0,324.063598632812,0.908560276031494,12.1425800323486,5.14957237243652,500.045745849609,0.0,1.43882024288177,4.06251955032349,0.146461322903633,38.0,0.0,25.5923118591309,18.5508651733398,2.37953448295593,4.0,0.800000011920929,0.0,8.0,2.0,3.0,0.792937934398651,1.01949405670166,1.00969994068146,0.0134987309575081,5.1946,0.0,0.0,0.0,201.879653930664,0.0,0.114049226045609,0.0,0.288675129413605,4.0,0.00449957698583603,1212.0,20.3136,0.20412415266037,-311.510040283203,8.13148283418554,0.0,-25.8193550109863,20.3136005401611,0.0,4.80340264650284,6.0,0.131026595830917,8.13148307800293,17.4540023803711,2.0,0.161929473280907,5.25,12.8761119842529,7.43707180023193,43.4876861572266,0.0,0.0,5.58496236801147,0.288523465394974,0.0272861383855343,13.0,5.76447439193726,0.0,0.506614148616791,3.48698663711548,32.6839714050293,0.781730055809021,2.42873668670654,29.7901458740234,0.0,0.029000885784626,1.75879836082458,0.0,44.4582748413086,4.66341161727905,25.0,1.10155487060547,0.0,46.3630905151367,622.211486816406,0.0,6.3134708404541,0.591061413288116,54.2169647216797,1241.14343261719,0.0,1.86821699142456,10.0939531326294,0.270110368728638,1482.58923339844,1.0,0.0,2.93109703063965,0.977589190006256,0.972713887691498,1981.23522949219,0.288675129413605,0.125,0.0,5.0,2254.93408203125,40.0,0.851455628871918,71.5199966430664,124.0,120.91675567627,0.0,1.0,8.46168327331543,2305.02514648438,1.89999997615814,0.0,0.144337564706802,0.288675129413605,0.0,987.034729003906,51.1274719238281,0.20412415266037,0.4652219414711,0.0,58.9147071838379,0.493385851383209,0.0,0.0,-0.204799607396126,0.0,2.0,-0.761318147182465,0.0,0.817428529262543,0.206930264830589,0.0224138014018536,-0.0631014779210091,0.309608340263367,0.0936954021453857,0.0,1.0,-0.0350714512169361,3.0,0.0,0.0,25.0,4.71450662612915,1.0,0.0,0.0,207.292297363281,319.861999511719,25.0,11.8663492202759,331.164991378784,0.175284057855606,3.0,0.0,3.84404993057251,0.0,0.0,0.32,0.0,45.0452995300293,8.0,1.9513304233551,1.44224953651428
-InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,8.0,0.666666686534882,0.0,6.53404712677002,5.0,0.0,0.0,49.8159,0.727999985218048,9.31278800964355,0.0,0.330249518156052,3.0,0.0,0.0,0.0,1.0,0.247759222984314,6.79496908187866,4.07897090911865,0.0,0.0,0.0,0.285630524158478,6.0,0.0,0.0,3.0,0.0,34.970157623291,1.02563977241516,9.81547832489014,1.10239863395691,6.0,-0.329860895872116,0.0,1.0,1.18374264240265,0.0,0.5,88.27,286.32861328125,0.0,11.9985513687134,3.0,-524.017822265625,3.67631340026855,0.297228902578354,0.0,1.17409372329712,11.5854215621948,-56.5564727783203,0.596085011959076,15.0,0.0,6.93042802810669,0.0,6.52161312103271,190.080001831055,5.08916997909546,72.0,0.0,3.26132869720459,181.0,166.206649780273,0.0,2.14426136016846,2.39483785629272,304.179351806641,2.0,0.0,1.51464402675629,0.0813749805092812,22.0,0.0,11.0430345535278,22.3596458435059,0.787346482276917,5.0,1.0,0.0,7.0,0.0,1.0,0.508093118667603,0.0960380136966705,0.309899985790253,0.0,0.2384,0.0,0.0,1.0,129.573791503906,3.0,0.131667032837868,0.0,0.0,1.0,0.0,372.0,13.0666666666667,0.0,-237.13655090332,5.36507936507936,0.0,-25.5937995910645,13.0666666030884,0.0,3.2256,6.0,0.0139754246920347,5.36507940292358,147.238662719727,0.0,0.0507496558129787,3.22560000419617,8.64113235473633,4.332848072052,25.176965713501,1.0,0.0,4.90689039230347,0.188986480236053,0.32536393404007,8.0,3.18774819374084,0.0,0.367278873920441,2.09870171546936,34.9709358215332,0.672167181968689,1.11214649677277,21.312183380127,1.0,0.0494097322225571,0.595783889293671,0.0,33.5544319152832,3.08845400810242,15.0,0.308638602495193,1.0,46.314998626709,305.296600341797,0.0,3.92510628700256,0.103565268218517,34.1774024963379,768.039245605469,0.0,0.0,5.56965589523315,0.156022682785988,872.111694335938,0.0,0.0,1.38796746730804,0.0,0.67463606595993,1177.1787109375,0.0,0.0,0.0,4.0,1144.91320800781,20.0,0.454530030488968,,72.0,36.8179893493652,0.0,5.0,-120.121971130371,740.218811035156,1.35000002384186,0.0,0.0,0.0,1.0,828.197204589844,18.4422721862793,0.0,0.615800738334656,1.0,78.9161224365234,0.632721126079559,0.0,0.0,-0.265105962753296,1.0,0.0,-1.15796029567719,0.0,0.922160387039185,0.0453609228134155,-0.140970304608345,-0.124976947903633,0.213518694043159,0.109528243541718,0.0,0.0,-0.0290017742663622,0.0,0.0,0.0,15.0,0.853766322135925,4.0,1.0,1.0,75.2143707275391,137.651870727539,15.0,10.1185283660889,249.991993904114,0.180160999298096,2.0,0.0,1.75999104976654,2.0,0.25,0.2,0.0,52.4916000366211,3.0,0.757827937602997,0.5
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,5.0,0.0,0.0,0.333333343267441,0.0,,0.0,35.8644,0.901000022888184,5.24591398239136,0.0,0.495234131813049,1.0,,0.0,0.0,0.0,0.278969526290894,3.38403940200806,10.9352178573608,0.0,0.0,0.0,0.111129604279995,6.0,0.0,0.0,0.0,,34.9688529968262,0.329329013824463,8.33563137054443,0.259733587503433,6.0,-0.302465289831161,0.0,,0.316126346588135,0.0,0.400000005960464,26.02,145.794570922852,0.0,11.8500003814697,6.0,-85.8647689819336,5.52943229675293,0.23381070792675,0.0,1.25117433071136,5.98312759399414,-17.7794532775879,0.476970613002777,8.0,,3.78769373893738,,3.3650438785553,140.020004272461,2.30453038215637,36.0,3.30192732810974,1.4267463684082,58.0,204.41796875,0.0,5.65685415267944,1.30473780632019,120.390640258789,1.0,0.0,0.333333343267441,0.00166071439161897,7.0,,6.31924200057983,16.3922786712646,0.0,2.0,0.666666686534882,,4.0,,,0.285207271575928,0.33108514547348,0.575399994850159,0.0,1.9222,,0.0,,51.0590896606445,0.0,0.0,0.0,0.0,0.0,0.0,62.0,6.125,0.0,-30.0709190368652,2.52,0.0,-6.22658777236938,6.125,,1.8,6.0,0.0277777779847383,2.51999998092651,21.2941074371338,4.0,0.0475345477461815,1.79999995231628,5.0206446647644,2.67698907852173,17.8407573699951,0.0,,4.0,0.353258341550827,0.0608033835887909,7.0,1.98798704147339,0.0,0.583696901798248,1.12198138237,16.0727424621582,0.34376448392868,0.588768482208252,10.1179227828979,0.0,0.0468066595494747,0.440440118312836,0.0,14.2358455657959,0.81649661064148,8.0,0.095069095492363,,11.2358455657959,328.918426513672,0.0,0.760079681873322,0.0,4.11792278289795,411.37646484375,0.0,0.0,1.13807117938995,0.210716232657433,436.046875,,0.0,0.577350258827209,0.0,0.939196586608887,513.993774414062,0.0,0.0,0.0,1.0,341.955291748047,14.0,0.0,26.0200004577637,36.0,11.6173505783081,,1.0,58.6233940124512,91.2741775512695,1.89999997615814,0.0,0.0,0.0,1.0,206.255401611328,6.31680250167847,0.0,0.0410009883344173,1.0,34.1717338562012,0.416303128004074,0.0,0.0,-0.0123502882197499,0.0,0.0,-0.245179027318954,0.0,0.606096148490906,0.0833333358168602,-0.00201437715440989,-0.050767607986927,0.16666667163372,-0.0010634494246915,0.0,0.0,-0.0180799681693316,0.0,0.0,,8.0,6.30231332778931,1.0,0.0,,71.5897369384766,42.1623115539551,8.0,5.74078178405762,121.525997161865,0.51353257894516,0.0,0.0,1.85316288471222,,0.0,0.0,0.0,39.2218017578125,0.0,0.00871196575462818,0.0
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,3.0,0.0,0.0,1.0,6.0,0.0,0.0,63.106,4.80999994277954,4.06232786178589,0.0,0.666666686534882,4.0,0.0,0.0,0.0,0.0,0.686108767986298,2.6290910243988,20.1342144012451,0.0,0.0,0.0,0.138920307159424,0.0,0.0,0.0,0.0,0.0,126.907501220703,16.2994041442871,20.1363143920898,0.0,0.0,-0.104324869811535,0.0,0.0,0.0,0.0,0.333333343267441,0.0,322.708648681641,0.0,11.9989471435547,0.0,-44.583309173584,13.6504907608032,0.235391199588776,0.0,2.09177088737488,5.154700756073,-11.145827293396,0.738995432853699,6.0,0.0,2.64273452758789,0.0,2.48803377151489,5.03999996185303,1.33333337306976,22.0,0.0,0.0,24.0,4.90598964691162,0.0,0.0,0.0,0.677779376506805,0.0,0.0,0.0,4.25374180323956e-09,4.0,0.0,14.3599996566772,0.338889688253403,0.0,0.0,0.5,0.0,2.0,0.0,0.0,3.21428561210632,11.2600517272949,3.35560011863708,0.0,3.853,4.0,0.0,0.0,105.724075317383,2.0,10.3316326141357,0.0,0.0,0.0,0.0,29.0,6.0,0.0,-14.6061449050903,2.22222222222222,0.0,-3.65153622627258,6.0,0.0,3.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,3.0,11.1418514251709,5.32092571258545,24.9200000762939,0.0,0.0,3.58496260643005,0.352811723947525,0.0,2.0,8.96403408050537,0.0,0.0149748791009188,6.42857122421265,448.554656982422,0.00206883111968637,0.0,43.2636795043945,2.0,0.00103441555984318,0.0,0.0,265.541015625,1.33333337306976,5.0,0.0,0.0,446.554656982422,327.614654541016,0.0,0.0,0.0,0.0,1556.37353515625,0.0,0.0,0.0,0.5,1504.93591308594,0.0,0.0,0.666666686534882,0.0,1.0,1472.36682128906,0.0,0.0,0.0,0.0,745.617614746094,6.0,0.333333343267441,0.0,22.0,7.8304386138916,0.0,0.0,-317.802673339844,0.0,1.24000000953674,0.0,0.0,0.0,0.0,45.2610893249512,3.76811051368713,0.0,0.0143147800117731,0.0,11.4847173690796,0.985025107860565,0.0,0.0,-0.00477159349247813,0.0,0.0,-0.136084616184235,0.0,0.63480269908905,0.0,-0.00715739000588655,-0.0340211540460587,0.0,0.00477159349247813,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.849113583564758,0.0,0.0,0.0,1.60727405548096,0.222050443291664,5.0,0.111025221645832,531.637996673584,0.25,2.0,0.0,1.43323695659637,0.0,0.0,0.0,0.0,59.7634010314941,0.0,1.72800938003093e-08,0.0
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,9.0,0.81649661064148,0.0,1.65096366405487,5.0,0.0,2.38110160827637,55.3,1.34399998188019,12.9919910430908,0.0,0.459967106580734,0.0,0.0,1.0,0.0,1.0,0.451522499322891,10.2371463775635,3.82917809486389,0.0,0.0,1.0,0.294083684682846,6.0,1.0,0.0,4.0,0.0,15.9969234466553,1.10687875747681,9.42935943603516,1.29663181304932,6.0,-0.349864095449448,0.0,1.0,1.30037224292755,0.0,0.444444447755814,38.83,164.240020751953,1.0,11.8500003814697,5.0,-214.494110107422,4.45151567459106,0.340968668460846,1.0,1.4294011592865,10.8889055252075,-24.2140426635742,0.517911493778229,15.0,0.0,7.1816873550415,0.0,6.41732883453369,690.030029296875,5.11124563217163,78.0,5.69588470458984,3.92504262924194,211.0,314.402557373047,0.0,5.84420585632324,2.65130281448364,410.603271484375,0.0,2.0800838470459,1.47336196899414,0.0840864330530167,20.0,0.0,20.094898223877,15.0482692718506,0.93675309419632,1.0,0.800000011920929,0.0,8.0,0.0,0.0,0.613547742366791,1.72344386577606,1.3128000497818,0.0589255653321743,1.8637,0.0,0.0,2.0,78.6122665405273,1.0,0.141058772802353,0.0,0.117851130664349,3.0,0.0196418557316065,378.0,11.484375,0.235702261328697,-102.666007995605,4.47258979206049,0.0883883461356163,-11.5898723602295,11.484375,0.0,1.96875,6.0,0.194558545947075,4.47258996963501,68.5417785644531,5.0,0.216861382126808,2.24000000953674,8.89595317840576,5.08189058303833,32.8611030578613,0.0,0.0,4.90689039230347,0.127955332398415,0.14320033788681,6.0,3.72301459312439,0.0,0.656862914562225,2.53556561470032,17.3234062194824,0.857849478721619,1.56783843040466,17.6604595184326,1.0,0.0314394719898701,0.912188827991486,0.0,22.7670211791992,2.58098244667053,16.0,0.44832056760788,0.0,23.2093982696533,410.100799560547,0.16666667163372,3.88031935691833,0.229254543781281,19.6567363739014,765.213562011719,0.0,2.58189058303833,4.85832357406616,0.225141242146492,896.080688476562,0.0,0.0,1.19065701961517,1.94416129589081,0.85679966211319,1097.31420898438,0.117851130664349,0.894427180290222,0.0,3.0,1037.65637207031,29.0,0.395695686340332,,78.0,61.6013298034668,0.0,3.0,150.162521362305,805.167236328125,2.45000004768372,0.333333343267441,0.0589255653321743,0.20412415266037,0.0,625.097351074219,30.0178298950195,0.439826399087906,0.46637150645256,0.0,39.2623138427734,0.343137115240097,0.185892507433891,0.0,-0.228901341557503,0.0,0.0,-0.448130011558533,0.0,0.851412236690521,0.692402184009552,-0.0797488838434219,-0.0505889877676964,0.92249447107315,0.128975421190262,0.0,2.0,-0.0559870675206184,0.0,0.0,0.0,16.0,0.594752609729767,3.0,1.0,0.0,150.486434936523,196.532196044922,16.0,7.20274209976196,192.128994941711,0.267842322587967,2.0,0.0,1.66239440441132,0.0,0.0,0.25,0.0,58.9953002929688,4.0,1.09245014190674,0.0
-InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,11.0,0.0,0.0,25.2554893493652,3.0,0.0,9.8627405166626,111.3691,0.987999975681305,17.279369354248,0.0,0.493423998355865,0.0,0.0,1.0,0.0,1.0,0.379043340682983,12.1842250823975,2.1244330406189,1.0,0.0,6.0,,6.0,2.0,0.0,1.0,0.0,,4.17410087585449,,6.37066555023193,6.0,,0.0,3.0,9.1393928527832,0.0,0.454545468091965,182.82,248.781051635742,2.0,,8.0,-864.544311523438,,0.278848558664322,2.0,1.31659042835236,23.9113311767578,-66.0776443481445,0.444123059511185,32.0,0.0,14.7725210189819,0.0,15.2437801361084,2372.10009765625,13.5286750793457,186.0,2.40685200691223,12.2058353424072,582.0,445.986145019531,0.0,12.9168510437012,9.7955389022827,1549.85595703125,6.0,2.26532769203186,7.41565561294556,0.124527655541897,76.0,0.0,29.337760925293,43.1765975952148,5.416428565979,3.0,0.833333313465118,0.0,10.0,0.0,0.0,1.87493407726288,11.5294198989868,-3.39549994468689,0.096824586391449,-1.7881,0.0,0.0,0.0,172.844909667969,1.0,0.637144446372986,1.0,0.0,1.0,0.0678079873323441,2350.0,25.1036734693878,0.0,-600.657043457031,8.29369797859691,0.0,-45.9085807800293,25.1036739349365,0.0,3.37035123966942,6.0,0.0923945754766464,8.29369831085205,289.65576171875,3.0,0.267828583717346,3.37035131454468,17.6565856933594,9.9702548980713,62.6722373962402,0.0,0.0,6.0,0.170340940356255,0.416910529136658,15.0,8.96185398101807,0.0,0.641921699047089,7.00558853149414,38.9157295227051,2.23075580596924,5.48943710327148,38.321475982666,8.0,0.0621454194188118,4.17581415176392,0.0,64.6975860595703,10.2653741836548,35.0,2.8578634262085,5.0,88.2319030761719,405.111450195312,0.650697648525238,18.6380615234375,1.92368590831757,98.5991744995117,2743.00634765625,0.0,2.06384205818176,30.5482654571533,0.0630701333284378,3484.29223632812,1.0,0.0,3.92550897598267,8.43919086456299,0.583089470863342,5654.87744140625,0.262891709804535,1.59069108963013,1.0,9.0,6900.216796875,55.0,1.96559751033783,181.619995117188,186.0,162.861419677734,0.0,9.0,197.205108642578,6625.544921875,2.77999997138977,0.0,0.286477595567703,0.0,1.0,2414.400390625,68.4138259887695,0.0,0.846275269985199,7.0,109.254241943359,0.358078271150589,0.0,0.25,-0.1579450070858,6.0,0.0,-1.24436545372009,0.0,0.835121393203735,0.171475127339363,-0.084120087325573,-0.0951076075434685,0.660680532455444,-0.253435164690018,0.0,3.0,-0.0936982557177544,1.0,4.0,0.0,35.0,2.08728003501892,9.0,0.0,0.0,309.856536865234,1076.7890625,35.0,29.9976844787598,420.247989654541,0.107488229870796,0.0,0.0,2.94338393211365,0.0,0.0,0.0285714285714286,0.200000002980232,87.268798828125,1.0,2.15175938606262,5.04098844528198
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,4.0,1.0,0.0,0.0,6.0,0.0,0.0,21.4513,-0.837999999523163,,0.0,,0.0,0.0,0.0,0.0,1.0,,,,0.0,0.0,0.0,0.32168447971344,0.0,0.0,0.0,2.0,0.0,30.9745693206787,0.079056940972805,4.57263088226318,0.079056940972805,0.0,-0.342293620109558,0.0,1.0,0.0,0.0,0.5,80.67,,0.0,11.9989995956421,0.0,,1.98255825042725,,0.0,,4.99156379699707,,,6.0,0.0,2.77005553245544,0.0,2.18252205848694,114.040000915527,0.866025388240814,20.0,0.0,0.577350258827209,31.0,,0.0,0.0,0.0,,1.0,0.0,0.0,,3.0,0.0,18.0064487457275,,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.111803397536278,0.0602702498435974,0.24549999833107,0.0,0.6726,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,2.0,0.0,32.0,6.0,0.0,,3.2,0.0,,6.0,0.0,5.33333333333333,0.0,0.0,3.20000004768372,,0.0,0.0,5.33333349227905,4.47081708908081,2.8913471698761,14.2235507965088,1.0,0.0,3.58496260643005,,,4.0,1.5194103717804,0.0,,0.803438544273376,13.9738206863403,,0.370425850152969,12.6378469467163,0.0,,0.0,0.0,9.23433876037598,0.288675129413605,5.0,0.0,1.0,5.24302339553833,,0.0,0.288675129413605,0.0,2.66418385505676,74.9427642822266,0.0,1.0,0.0,,65.1851119995117,0.0,0.0,0.40824830532074,0.0,,53.243824005127,0.0,0.0,0.0,4.0,34.7199935913086,13.0,0.0,70.0,20.0,,0.0,3.0,,18.3927516937256,1.24000000953674,0.0,0.0,0.0,0.0,,,0.0,0.383322209119797,1.0,,,0.0,0.0,-0.331193804740906,1.0,0.0,,0.0,,0.0,0.191814437508583,,0.0,-0.0394734553992748,0.0,1.0,-0.0128082726150751,0.0,0.0,0.0,5.0,,3.0,0.0,0.0,,,5.0,,102.992999076843,,2.0,0.0,,0.0,0.0,0.4,0.0,15.0614004135132,2.0,,0.5
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,7.0,0.0,0.0,0.0,12.0,0.0,0.0,55.683,2.28800010681152,12.239465713501,0.0,0.449148923158646,0.0,0.0,0.0,0.0,5.0,0.528263628482819,6.99495506286621,7.02163124084473,0.0,0.0,0.0,0.261169016361237,0.0,0.0,0.0,7.0,0.0,31.9720706939697,0.577858865261078,10.0455722808838,0.871702790260315,0.0,-0.267496883869171,0.0,1.0,1.02500665187836,0.0,0.428571432828903,45.61,89.5360946655273,0.0,11.8900003433228,0.0,-75.5567779541016,5.46899223327637,0.178631171584129,2.0,1.44864976406097,9.39734077453613,-10.370530128479,0.47123721241951,12.0,0.0,5.75674867630005,0.0,4.10338878631592,768.030029296875,2.86768674850464,46.0,3.58146524429321,2.14599895477295,116.0,379.682159423828,0.0,2.12570738792419,1.26007962226868,320.402191162109,0.0,0.0,0.477670907974243,0.0632065534591675,13.0,0.0,25.9889335632324,11.5240955352783,0.16666667163372,0.0,0.75,0.0,6.0,0.0,0.0,0.223606795072556,0.141902893781662,0.376700013875961,0.0,2.9815,0.0,0.0,0.0,42.0119705200195,0.0,0.0559016987681389,0.0,0.0,6.0,0.0,220.0,12.0,0.0,-35.4526176452637,7.63888888888889,0.0,-4.866042137146,12.0,1.0,5.32544378698225,0.0,0.0,7.63888883590698,27.1913509368896,0.0,0.0,5.32544374465942,9.11574077606201,5.65990447998047,33.3110656738281,0.0,0.0,4.58496236801147,0.365285217761993,0.0579503290355206,3.0,3.90123462677002,0.0,0.80918025970459,2.30688452720642,19.2622108459473,0.682842552661896,1.6610734462738,15.1702184677124,1.0,0.0245602037757635,1.05626559257507,0.0,19.2254848480225,1.02022004127502,11.0,0.499101728200912,0.0,17.8344020843506,442.026885986328,0.451168537139893,1.44280898571014,0.193649172782898,17.5020313262939,721.189575195312,0.0,4.58965730667114,1.65829122066498,0.309442311525345,736.148559570312,1.0,0.0,0.402368932962418,0.825481832027435,0.94204968214035,808.208618164062,0.0,0.0,0.0,3.0,810.279907226562,31.0,0.117851130664349,45.6100006103516,46.0,76.5771255493164,0.0,3.0,290.146057128906,697.434143066406,2.11999988555908,0.0,0.0,0.0,0.0,395.958953857422,40.1438636779785,0.0,0.208221346139908,0.0,21.894624710083,0.190819725394249,0.0,0.0,-0.177008062601089,0.0,0.0,-0.161026939749718,0.0,0.658535718917847,0.0,0.14406281709671,-0.0221017189323902,0.0,-0.0693128257989883,0.0,3.0,-0.00612780265510082,2.0,0.0,0.0,11.0,1.28456366062164,2.0,0.0,0.0,178.153793334961,150.33854675293,11.0,5.40731573104858,170.171998023987,0.316909849643707,3.0,0.0,4.47089576721191,0.0,0.0,0.636363636363636,0.0,52.271598815918,7.0,0.773614406585693,0.0
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,8.0,0.0,0.0,6.35979080200195,7.0,0.0,1.81712055206299,81.839,5.04899978637695,11.6517162322998,0.0,0.43597599864006,3.0,0.0,1.0,0.0,0.0,0.388089388608932,7.24340534210205,0.0,0.0,0.0,1.0,,6.0,0.0,0.0,6.0,0.0,,1.78220582008362,,2.66484522819519,6.0,,0.0,4.0,2.92824816703796,0.0,0.5,94.88,285.942016601562,2.0,,5.0,-429.832702636719,,0.216244980692863,2.0,1.24780833721161,18.1103668212891,-37.5454864501953,0.423742920160294,23.0,0.0,10.3738040924072,0.0,10.9928312301636,1015.09997558594,7.02354145050049,116.0,0.5,5.75495624542236,275.0,234.402374267578,0.908560276031494,5.60793161392212,4.68422794342041,352.357482910156,0.0,1.0,3.88191843032837,0.158300489187241,39.0,0.0,25.5923118591309,8.15066242218018,1.59969186782837,4.0,1.0,0.0,7.0,2.0,3.0,1.06794381141663,1.2600063085556,1.12249994277954,0.0134987309575081,5.1914,0.0,0.0,0.0,148.788330078125,0.0,0.253803461790085,0.0,0.0,5.0,0.00449957698583603,1042.0,21.0434782608696,0.0,-223.661041259766,7.92,0.0,-19.5365829467773,21.043478012085,0.0,4.98866213151927,6.0,0.020833333954215,7.92000007629395,0.188691914081573,2.0,0.0383675172924995,4.9886622428894,12.9179286956787,6.69856309890747,41.7276878356934,0.0,0.0,5.52356195449829,0.220039531588554,0.000362628896255046,13.0,5.46984958648682,0.0,0.450475454330444,3.16128253936768,31.6839733123779,0.677162051200867,2.42342233657837,27.7901458740234,0.0,0.0156639758497477,1.3601850271225,0.0,45.7906455993652,5.45274448394775,23.0,0.729861319065094,0.0,46.8645324707031,520.155700683594,1.88988161087036,7.7232494354248,0.331843882799149,55.2169647216797,1227.88500976562,0.0,1.60000002384186,11.4156951904297,0.277267694473267,1451.73327636719,1.0,0.0,3.33808398246765,7.77664518356323,0.999637365341187,2089.86694335938,0.288675129413605,0.571428596973419,0.0,5.0,2355.82861328125,39.0,1.05515933036804,71.5199966430664,116.0,82.5653762817383,0.0,1.0,-51.5396423339844,2339.4501953125,1.78999996185303,0.0,0.144337564706802,0.0,0.0,782.190185546875,36.6601104736328,0.0,0.463155657052994,0.0,45.6961479187012,0.549524545669556,0.0,0.0,-0.196247428655624,0.0,2.0,-0.826054275035858,0.0,0.832382380962372,0.0555555559694767,0.00787213258445263,-0.0721550732851028,0.124002821743488,0.0899641513824463,0.0,4.0,-0.0273882932960987,0.0,0.0,0.0,23.0,0.0523181706666946,1.0,0.0,0.0,121.96996307373,183.347229003906,23.0,4.24115133285522,319.153991699219,0.176739528775215,3.0,0.0,2.5638382434845,0.0,0.0,0.260869565217391,0.0,45.494800567627,6.0,1.84447240829468,1.44224953651428
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,10.0,0.0,0.0,3.34162521362305,5.0,0.0,1.99053585529327,85.037,4.05600023269653,10.776068687439,0.0,0.495589077472687,5.0,0.0,1.0,0.0,0.0,0.441266179084778,6.83420276641846,8.82912158966064,0.0,0.0,2.0,0.306619226932526,12.0,1.0,0.0,3.0,0.0,34.9729804992676,2.37673115730286,13.3603820800781,3.64608716964722,12.0,-0.144389227032661,0.0,0.0,4.33341360092163,0.0,0.5,0.0,406.167053222656,1.0,11.9985179901123,10.0,-425.78466796875,6.19721698760986,0.225651398301125,0.0,1.42560839653015,14.0436058044434,-40.7452239990234,0.488753169775009,19.0,0.0,8.8760290145874,0.0,8.93171310424805,499.049987792969,6.13676261901855,98.0,8.69190216064453,5.08907318115234,290.0,240.456253051758,0.0,15.6241292953491,4.08747339248657,252.07014465332,0.0,2.30940103530884,2.3177433013916,0.156978890299797,28.0,0.0,11.9388628005981,15.7860927581787,1.95164883136749,4.0,1.0,0.0,9.0,0.0,0.0,2.48497605323792,23.1062870025635,4.80690002441406,0.420848786830902,6.4955,0.0,0.0,0.0,262.637084960938,0.0,0.326477825641632,0.0,0.0,1.0,0.105212196707726,678.0,15.39,0.0,-275.322296142578,6.18549346016647,0.0,-26.3468112945557,15.3900003433228,0.0,3.98615916955017,12.0,0.0555555559694767,6.18549346923828,0.0,8.0,0.095069095492363,3.98615908622742,13.3656196594238,7.34349346160889,41.5411376953125,0.0,0.0,5.24792766571045,0.20881924033165,0.0,6.0,7.31953859329224,0.0,0.371864497661591,3.8926100730896,57.5637664794922,0.389825314283371,2.88878059387207,29.7586860656738,0.0,0.0244131200015545,1.95020616054535,0.0,65.800422668457,3.20785856246948,20.0,1.02205514907837,0.0,47.5173721313477,646.623291015625,0.0,5.42788887023926,0.878574252128601,55.3243217468262,1673.93530273438,0.0,0.0,7.53105354309082,0.265073329210281,1946.03723144531,0.0,0.0,2.37293410301208,0.0,1.0,2693.67822265625,0.288675129413605,0.0,0.0,0.0,2666.55395507812,28.0,0.38490018248558,0.0,98.0,67.5369262695312,0.0,0.0,-165.710800170898,2458.00244140625,2.45000004768372,0.0,0.096225045621395,0.0,0.0,677.854797363281,30.7460689544678,0.0,0.181655734777451,0.0,56.5313148498535,0.628135502338409,0.0,0.0,-0.0869998782873154,0.0,0.0,-0.658474028110504,0.0,0.674894511699677,0.16666667163372,-0.0154476864263415,-0.0630123019218445,0.262891709804535,0.012772997841239,0.0,0.0,0.0449863858520985,0.0,0.0,0.0,20.0,0.0,0.0,0.0,0.0,155.484619140625,162.994430541992,20.0,10.2076559066772,345.418991088867,0.124397866427898,2.0,0.0,2.25025057792664,5.0,0.0,0.15,0.0,93.4157028198242,3.0,1.69161534309387,0.0
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,7.0,0.0,0.0,3.14734530448914,3.0,0.0,0.0,54.7336,0.444000005722046,11.0331439971924,0.0,0.460903257131577,0.0,1.0,0.0,0.0,0.0,0.275298625230789,8.17750835418701,6.40169620513916,0.0,2.0,1.0,0.36947101354599,6.0,0.0,1.0,1.0,0.0,31.9748306274414,1.65964698791504,11.9389743804932,2.54656839370728,6.0,-0.273743838071823,0.0,3.0,2.71830129623413,0.0,0.428571432828903,74.86,165.717559814453,1.0,11.9989995956421,5.0,-208.691360473633,5.98864841461182,0.305882483720779,1.0,1.30335605144501,11.9222850799561,-25.6678295135498,0.567154228687286,16.0,0.0,7.43235731124878,0.0,7.53001356124878,601.059997558594,5.61856079101562,86.0,3.96540641784668,5.48128986358643,179.0,254.779006958008,0.0,6.01872634887695,3.3772406578064,320.848175048828,1.0,0.0,2.36492729187012,0.077797032892704,28.0,0.0,23.1924839019775,13.5159778594971,1.37829053401947,2.0,0.75,0.0,6.0,0.0,0.0,0.855325043201447,0.574715614318848,-0.758099973201752,0.0323152802884579,2.3642,0.0,0.0,0.0,69.6836700439453,1.0,0.233161211013794,0.0,0.0,2.0,0.00932861771434546,382.0,12.4567474048443,0.0,-87.7540054321289,4.3491124260355,0.0,-10.79323387146,12.4567470550537,0.0,2.20415224913495,6.0,0.0520142391324043,4.34911251068115,34.2052917480469,4.0,0.0994400382041931,2.20415234565735,9.42581939697266,5.69731140136719,33.1075172424316,0.0,0.0,5.0,0.181026324629784,0.0813449993729591,13.0,4.71716976165771,0.0,0.605900347232819,3.21429538726807,25.1711368560791,0.763022124767303,2.48804807662964,27.1703758239746,1.0,0.0321428962051868,1.39613258838654,0.0,36.074161529541,3.58151912689209,17.0,0.823575437068939,0.0,41.2214813232422,386.291290283203,0.5,7.44410753250122,0.45406386256218,37.2580032348633,1261.48596191406,0.0,1.34275674819946,9.46625232696533,0.231139644980431,1496.51354980469,1.0,0.5,1.97523474693298,2.87443280220032,0.918654978275299,2227.17749023438,0.20412415266037,0.0,0.0,5.0,2239.96362304688,28.0,0.530697226524353,,86.0,50.1187286376953,0.0,5.0,89.0614471435547,1770.99816894531,1.89999997615814,0.0,0.0680413842201233,0.0,0.0,529.53955078125,25.0663471221924,0.0,0.341001242399216,1.0,39.1838073730469,0.394099682569504,0.0,0.0,-0.259424895048141,1.0,0.0,-0.496297419071198,0.0,0.792617559432983,0.122617043554783,0.276938706636429,-0.061041709035635,0.303125232458115,-0.261385858058929,0.0,2.0,0.0714824572205544,0.0,0.0,0.0,17.0,0.0464733839035034,5.0,1.0,0.0,107.133697509766,134.915557861328,17.0,5.68342256546021,228.187996864319,0.217186108231544,3.0,0.0,1.99728953838348,0.0,0.0,0.0588235294117647,0.0,62.8418006896973,1.0,0.858345866203308,0.94494080543518
-InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,15.0,0.534522473812103,0.0,5.31624794006348,4.0,0.0,2.38249540328979,102.946,4.44899988174438,16.9074001312256,0.0,0.398597568273544,0.0,0.0,1.0,0.0,1.0,0.478625416755676,10.6264953613281,1.88657987117767,0.0,0.0,2.0,0.266140699386597,12.0,2.0,0.0,7.0,0.0,15.9969320297241,2.22246408462524,9.88461112976074,2.40153884887695,12.0,-0.311301827430725,1.0,1.0,2.70212411880493,0.0,0.466666668653488,35.53,255.595321655273,2.0,11.8900003433228,12.0,-436.204406738281,5.01649141311646,0.221383616328239,0.0,1.42982006072998,18.7338409423828,-26.8296909332275,0.552597105503082,26.0,0.0,12.3750476837158,0.0,11.7762222290039,2266.03002929688,8.62395191192627,136.0,13.4274263381958,7.03526210784912,644.0,516.166015625,0.0,16.5227203369141,5.55336618423462,880.899841308594,0.0,1.5474466085434,3.16624927520752,0.0876161828637123,34.0,0.0,33.2133827209473,22.9260387420654,2.08709526062012,3.0,0.875,0.0,14.0,0.0,0.0,1.68096351623535,13.5335693359375,3.67880010604858,0.16666667163372,5.76050000000001,0.0,0.0,2.0,197.258590698242,1.0,0.193447262048721,0.0,0.16666667163372,5.0,0.096225045621395,1945.0,20.7270408163265,0.512891709804535,-336.645690917969,9.0,0.407229274511337,-20.7061176300049,20.7270412445068,0.0,5.09342560553633,12.0,0.572006940841675,9.0,64.356071472168,9.0,0.598720610141754,5.51770114898682,15.8600549697876,9.0121431350708,60.2226181030273,0.0,0.0,5.70043992996216,0.283872336149216,0.0833885744214058,13.0,7.73906850814819,0.0,0.668815553188324,4.76929140090942,28.3234062194824,1.14141488075256,3.09532594680786,29.6604595184326,2.0,0.0297061260789633,2.11736416816711,0.0,40.0991134643555,3.77821469306946,28.0,0.959482610225677,0.0,37.6530113220215,707.4052734375,1.62865054607391,5.5912127494812,0.458404421806335,36.9851036071777,1597.27319335938,0.0,4.95191383361816,7.23982620239258,0.15588952600956,1850.11791992188,0.0,0.0,2.38108277320862,6.24484920501709,0.916611433029175,2330.04858398438,0.16666667163372,2.0,0.0,3.0,2140.37939453125,52.0,0.282117545604706,35.5299987792969,136.0,166.314163208008,0.0,3.0,260.570678710938,1986.35803222656,3.66000008583069,0.200000002980232,0.136082768440247,0.16666667163372,0.0,1317.10424804688,73.8538665771484,0.547409534454346,0.394652277231216,0.0,49.755729675293,0.331184417009354,0.496193736791611,0.0,-0.227085039019585,0.0,0.0,-0.565206348896027,1.0,0.636061012744904,1.1257266998291,0.0654188469052315,-0.0347642339766026,1.37706232070923,-0.0492792539298534,0.0,4.0,-0.0530009195208549,3.0,0.0,0.0,28.0,0.553984224796295,2.0,0.0,0.0,398.356964111328,679.844421386719,28.0,17.6934299468994,324.249991416931,0.181991517543793,3.0,0.0,4.7995433807373,0.0,0.0,0.25,0.0,113.098602294922,7.0,1.48136186599731,0.0
-InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,8.0,0.5,0.0,2.67269611358643,5.0,1.0,0.0,52.8265,1.87199997901917,10.9622955322266,0.0,0.356739789247513,0.0,0.0,0.0,0.0,0.0,0.362447559833527,8.69110488891602,6.85246706008911,0.0,0.0,0.0,0.280886143445969,6.0,0.0,2.0,2.0,0.0,15.995922088623,0.483388423919678,8.82100296020508,0.637202382087708,6.0,-0.32576185464859,0.0,0.0,0.604162633419037,0.0,0.5,70.5,133.107955932617,1.0,11.9944458007812,6.0,-206.799911499023,4.52808856964111,0.344613522291183,0.0,1.21235692501068,9.96625518798828,-24.5736999511719,0.493169575929642,14.0,0.0,6.79202508926392,0.0,5.89116859436035,494.049987792969,4.77128791809082,70.0,3.96540641784668,3.78574156761169,185.0,289.474853515625,0.0,5.61932992935181,2.86263370513916,449.735504150391,3.0,0.0,1.83369731903076,0.0840342417359352,17.0,0.0,16.58127784729,23.066951751709,1.34748339653015,2.0,1.0,0.0,7.0,0.0,0.0,0.249712124466896,0.992016017436981,0.995999991893768,0.0,1.7548,0.0,0.0,1.0,56.249137878418,0.0,0.020833333954215,0.0,0.0,0.0,0.0,314.0,10.5155555555556,0.0,-87.3900909423828,4.68,0.0360843911767006,-10.3844232559204,10.5155553817749,0.0,2.5344,10.0,0.0855818763375282,4.67999982833862,83.9098052978516,4.0,0.0905647873878479,2.53439998626709,7.6894268989563,4.22248554229736,28.0787239074707,0.0,0.0,4.80735492706299,0.123147740960121,0.198564171791077,8.0,2.85259318351746,0.0,0.685013294219971,1.9336199760437,16.6289024353027,1.06425404548645,1.29321253299713,16.99338722229,1.0,0.0545856356620789,0.795491576194763,0.0,23.626106262207,1.70845210552216,15.0,0.39181986451149,1.0,19.491943359375,338.673004150391,0.0,2.593590259552,0.223214328289032,15.878604888916,733.778747558594,1.5,0.534522473812103,3.10000276565552,0.1807641685009,842.078369140625,0.0,0.0,0.826132595539093,0.970983564853668,0.801435828208923,1135.83813476562,0.0,0.0,0.0,4.0,912.434448242188,25.0,0.0833333358168602,,70.0,42.7534446716309,0.0,4.0,156.366897583008,655.700012207031,1.89999997615814,0.0,0.0,0.0,0.0,656.535400390625,20.9827651977539,0.0,0.402431428432465,2.0,47.6406517028809,0.314986675977707,0.096225045621395,0.0,-0.397355079650879,2.0,0.0,-0.489371329545975,0.0,0.892311334609985,0.287457466125488,0.360863924026489,-0.0581512041389942,0.397697448730469,-0.295625060796738,0.0,1.0,0.218632310628891,0.0,1.0,0.0,15.0,1.15401232242584,5.0,1.0,0.0,122.327102661133,190.050491333008,15.0,9.74769687652588,182.11799621582,0.209595710039139,0.0,0.0,1.34998190402985,0.0,0.0,0.133333333333333,0.0,54.2915000915527,2.0,0.921208143234253,0.0
-InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,12.0,0.412740916013718,0.0,4.09288930892944,7.0,2.0,0.0,81.9805,1.09300005435944,11.5562219619751,0.0,0.481975823640823,1.0,1.0,0.0,0.0,0.0,0.419987410306931,5.17900085449219,0.410047382116318,0.0,2.0,0.0,0.288002103567123,6.0,0.0,3.0,4.0,0.0,34.9693794250488,1.56691825389862,12.1786966323853,2.12365484237671,6.0,-0.352498441934586,0.0,2.0,2.04141855239868,0.0,0.5,138.27,280.318481445312,2.0,11.9985237121582,6.0,-692.9072265625,4.86093854904175,0.086117684841156,0.0,1.37817347049713,17.0351696014404,-46.5189552307129,0.4762102663517,23.0,0.0,10.8136987686157,0.0,10.3543910980225,1094.10998535156,7.44093608856201,116.0,3.96540641784668,6.60300874710083,446.0,333.575775146484,0.0,5.2049355506897,4.18325662612915,824.551635742188,4.0,0.0,2.72118449211121,0.261999189853668,34.0,0.0,30.9233112335205,26.2672500610352,1.4756852388382,2.0,1.0,0.0,11.0,0.0,0.0,0.887907803058624,0.0867302492260933,0.29449999332428,0.0323152802884579,2.0595,0.0,0.0,1.0,172.085922241211,0.0,0.148494318127632,1.0,0.0,2.0,0.00932861771434546,1268.0,19.3263888888889,0.0,-425.371795654297,8.39273356401384,0.0,-28.5577201843262,19.3263893127441,0.0,5.5,12.0,0.0486111119389534,8.39273357391357,91.6768035888672,4.0,0.0942388847470284,5.5,13.5314903259277,7.69405603408813,45.5766868591309,0.0,0.0,5.52356195449829,0.289843887090683,0.149336472153664,16.0,5.84090280532837,0.0,0.543376564979553,3.91054916381836,41.7383232116699,1.34314930438995,2.6632125377655,37.339729309082,2.0,0.0427879057824612,1.45293772220612,0.0,50.3307647705078,3.82744979858398,24.0,0.72405070066452,1.0,57.7764625549316,522.217468261719,0.200000002980232,7.00676155090332,0.344167679548264,56.3707275390625,1637.87683105469,3.63872194290161,0.764521598815918,8.21118927001953,0.116432093083858,1873.62878417969,0.0,0.0,2.38962864875793,2.71335864067078,0.850663542747498,2577.07470703125,0.20412415266037,0.0,0.0,8.0,2492.36206054688,39.0,0.367851138114929,,116.0,107.247283935547,0.0,8.0,53.2572860717773,2231.55932617188,1.57000005245209,0.0,0.0833333358168602,0.0,0.0,1517.45886230469,43.1689872741699,0.0,0.707091867923737,2.0,72.7862014770508,0.456623405218124,0.0,0.0,-0.598640203475952,2.0,0.0,-1.1287077665329,0.0,0.603503525257111,0.151374712586403,0.618896842002869,-0.0757768154144287,0.289266437292099,-0.718420326709747,0.0,2.0,0.61362761259079,0.0,1.0,0.0,24.0,0.0936402454972267,9.0,1.0,0.0,204.780258178711,506.187530517578,24.0,16.1253147125244,345.682994842529,0.142557471990585,0.0,0.0,3.34950041770935,1.0,0.0,0.166666666666667,0.0,85.3779983520508,4.0,3.02772092819214,0.94494080543518
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,9.0,0.577350258827209,0.0,1.31037068367004,6.0,0.0,0.0,48.6803,1.37000000476837,10.4938526153564,0.0,0.376707524061203,0.0,0.0,0.0,0.0,2.0,0.399104595184326,7.75610637664795,10.6433486938477,0.0,0.0,1.0,0.293254345655441,6.0,0.0,0.0,4.0,0.0,15.996922492981,0.327908039093018,8.50610065460205,0.329024136066437,6.0,-0.360452473163605,0.0,1.0,0.336629718542099,0.0,0.444444447755814,46.53,143.080352783203,0.0,11.8500003814697,5.0,-169.160217285156,4.60718822479248,0.304332137107849,1.0,1.35802483558655,9.6817979812622,-30.8438720703125,0.582212746143341,13.0,0.0,6.23638200759888,0.0,5.13946437835693,469.029998779297,3.87827062606812,58.0,5.03405094146729,2.6167004108429,172.0,268.844055175781,0.0,8.10121250152588,2.04807662963867,317.847381591797,1.0,0.0,1.20447516441345,0.106785573065281,15.0,0.0,15.9924840927124,15.6495666503906,0.514425337314606,2.0,0.800000011920929,0.0,8.0,0.0,0.0,0.199535593390465,0.107912249863148,0.328500002622604,0.0,1.959,0.0,0.0,1.0,58.938289642334,1.0,0.0138888889923692,0.0,0.0,2.0,0.0,274.0,11.0769230769231,0.0,-69.6812210083008,5.671875,0.0,-12.7053442001343,11.0769233703613,0.0,3.7037037037037,6.0,0.0277777779847383,5.671875,117.917961120605,4.0,0.0263114888221025,3.70370364189148,7.48732471466064,4.19900417327881,28.0075168609619,0.0,0.0,4.70043992996216,0.15410490334034,0.286261171102524,10.0,2.68279314041138,0.0,0.652653872966766,1.54028749465942,15.3234071731567,0.771615862846375,0.875606000423431,14.3283681869507,1.0,0.0379913561046124,0.562857329845428,0.0,18.434928894043,1.42846834659576,13.0,0.239338234066963,1.0,17.6567363739014,294.006439208984,0.0,1.67441380023956,0.0983586758375168,12.9925518035889,577.852966308594,0.0,1.53778803348541,2.04430079460144,0.248006895184517,622.098754882812,0.0,0.0,0.6910440325737,0.552604734897614,0.713738799095154,752.699890136719,0.0,0.0,1.0,3.0,669.858520507812,25.0,0.117851130664349,46.5299987792969,58.0,47.5956573486328,0.0,3.0,125.763694763184,463.675109863281,2.23000001907349,0.0,0.0,0.0,0.0,487.007598876953,23.0464210510254,0.0,0.326969474554062,1.0,46.4934387207031,0.347346156835556,0.0,0.0,-0.202349692583084,1.0,0.0,-0.41065838932991,0.0,0.560598909854889,0.0833333358168602,0.0776524692773819,-0.0748775079846382,0.131445854902267,-0.00718582887202501,0.0,1.0,-0.00793563667684793,1.0,0.0,0.0,13.0,0.327578246593475,2.0,0.0,0.0,110.743423461914,130.929092407227,13.0,6.44643831253052,168.106995582581,0.304835230112076,3.0,0.0,1.61715412139893,0.0,0.0,0.307692307692308,0.0,51.1553993225098,4.0,1.12059211730957,0.16666667163372
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,2.0,0.0,0.0,0.0,5.0,0.0,0.0,21.398,2.72699999809265,2.25067687034607,0.0,0.400001108646393,4.0,0.0,1.0,0.0,0.0,0.369528234004974,0.827726304531097,20.6753559112549,0.0,0.0,0.0,0.440131902694702,0.0,0.0,0.0,0.0,0.0,34.9710578918457,0.0,8.39384937286377,0.0,0.0,-0.168993905186653,0.0,0.0,0.0,0.0,0.5,0.0,292.399993896484,0.0,11.999472618103,0.0,-121.9248046875,4.8744969367981,0.0258257873356342,0.0,1.16952693462372,4.5,-28.5764408111572,0.399997651576996,5.0,0.0,2.0,0.0,3.0,4.03999996185303,0.0,20.0,0.0,0.0,12.0,75.0364837646484,0.0,0.0,0.0,31.2886753082275,0.0,0.0,0.0,0.26450502872467,0.0,0.0,2.46300005912781,31.2886753082275,0.0,0.0,1.0,0.0,1.0,0.0,1.0,1.4578629732132,10.8754844665527,3.29780006408691,0.275510191917419,2.2836,0.0,0.0,0.0,107.438430786133,0.0,0.0,0.0,0.0,0.0,0.0,16.0,5.0,0.0,-44.7996215820312,1.0,0.0,-10.5000267028809,5.0,0.0,0.0,0.0,0.0,1.0,75.0364837646484,0.0,0.0,,4.27964496612549,1.88982236385345,8.85700035095215,0.0,0.0,3.32192802429199,0.367727279663086,0.204216197133064,0.0,2.57142853736877,0.0,0.204216197133064,0.0,29.6403045654297,0.0851539671421051,0.0,10.4369974136353,0.0,0.0851539671421051,0.0,0.0,40.1453018188477,0.0,4.0,0.0,0.0,0.0,292.399993896484,0.0,0.0,0.0,0.0,198.49528503418,0.0,0.0,0.0,1.0,189.3271484375,0.0,0.0,2.0,0.0,0.795783817768097,190.608612060547,0.5,0.0,0.0,0.0,0.0,5.0,0.0,0.0,20.0,4.32901859283447,0.0,0.0,-217.363525390625,0.0,1.12999999523163,0.0,0.0,0.0,0.0,153.213485717773,1.67051756381989,0.0,0.222923904657364,0.0,59.8651161193848,0.795783817768097,0.0,0.0,-0.173871904611588,0.0,0.0,-0.331825524568558,0.0,0.616935908794403,0.0,0.0624099485576153,-0.0777724608778954,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,75.0364837646484,0.0,0.0,0.0,27.5711421966553,11.4966011047363,4.0,11.4966011047363,137.36799621582,0.405199259519577,0.0,0.0,0.827635288238525,3.0,0.0,0.0,0.0,22.2140007019043,0.0,0.595315337181091,0.0
-InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,8.0,0.0,0.0,1.19055080413818,6.0,1.0,1.21644043922424,54.8548,2.04200005531311,10.6636238098145,0.0,0.443529069423676,3.0,0.0,1.0,0.0,0.0,0.336933076381683,7.28020191192627,5.55905771255493,0.0,0.0,1.0,0.436830848455429,6.0,0.0,0.0,3.0,0.0,19.0012550354004,0.73736035823822,8.81563472747803,0.559092283248901,6.0,-0.335421353578568,0.0,0.0,0.601892173290253,0.0,0.5,35.83,202.731826782227,0.0,11.9974451065063,5.0,-298.494903564453,3.56511473655701,0.262035250663757,0.0,1.40005314350128,12.3449354171753,-32.1212730407715,0.619590997695923,16.0,0.0,7.30354881286621,0.0,7.55258321762085,489.059997558594,4.85074377059937,78.0,3.53277564048767,3.08958840370178,200.0,232.781341552734,0.0,5.77497339248657,2.51276445388794,342.738708496094,1.0,1.51967132091522,1.39882230758667,0.11743550747633,21.0,0.0,18.9342765808105,16.0149898529053,1.07689714431763,2.0,1.0,0.0,7.0,0.0,3.0,0.560337424278259,3.95691657066345,1.98919999599457,0.0134987309575081,2.8125,0.0,0.0,0.0,88.2923812866211,0.0,0.080435648560524,1.0,0.0,1.0,0.00449957698583603,457.0,14.0625,0.0,-129.998458862305,5.55765595463138,0.0,-13.9892377853394,14.0625,0.0,4.42361111111111,6.0,0.0277777779847383,5.55765581130981,65.5321884155273,4.0,0.0263114888221025,4.42361116409302,8.7849349975586,4.42716836929321,29.607723236084,0.0,0.0,5.0,0.199850827455521,0.150471210479736,10.0,3.35431790351868,0.0,0.534498989582062,1.80258059501648,22.0005779266357,0.78697669506073,0.967251718044281,18.9083728790283,1.0,0.0367726869881153,0.630167424678802,0.0,31.0507774353027,3.39971566200256,16.0,0.270296722650528,1.0,26.3179130554199,369.980987548828,0.5,3.26556587219238,0.14745432138443,21.8196353912354,706.29638671875,0.0,1.40537643432617,4.3537712097168,0.283025085926056,784.760131835938,1.0,0.5,2.283522605896,1.65096366405487,0.849528789520264,1021.42913818359,0.288675129413605,0.28571429848671,0.0,3.0,933.098510742188,27.0,0.668714940547943,35.8300018310547,78.0,57.3937721252441,0.0,3.0,30.0495223999023,731.449401855469,1.89999997615814,0.0,0.144337564706802,0.0,0.0,641.233642578125,27.3007907867432,0.0,0.468754917383194,1.0,48.1362609863281,0.465501010417938,0.0,0.0,-0.378765612840652,1.0,0.0,-0.685386657714844,0.0,0.76752495765686,0.0833333358168602,0.24727563560009,-0.0737549960613251,0.100592233240604,-0.0835680961608887,0.0,2.0,-0.103376008570194,0.0,1.0,0.0,16.0,0.0,3.0,0.0,0.0,101.379341125488,149.267227172852,16.0,6.97473859786987,221.116993904114,0.227770626544952,0.0,0.0,2.13113403320312,0.0,0.0,0.1875,0.0,57.8689002990723,3.0,1.25228810310364,0.0
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,8.0,0.5,0.0,0.0,13.0,0.0,0.0,64.7305,2.62700009346008,13.6845808029175,0.0,0.439176559448242,0.0,0.0,0.0,0.0,5.0,0.394914835691452,9.47579097747803,0.278943717479706,0.0,0.0,0.0,0.300952553749084,0.0,0.0,0.0,8.0,0.0,31.9730739593506,1.8405876159668,11.2482538223267,2.75828766822815,0.0,-0.310874938964844,0.0,1.0,2.76215481758118,0.0,0.5,86.71,137.039016723633,0.0,11.8900003433228,0.0,-130.46159362793,5.18894386291504,0.269332200288773,2.0,1.38050889968872,10.1568546295166,-15.13512134552,0.546417534351349,13.0,0.0,6.1819806098938,0.0,4.76776695251465,805.049987792969,3.12132024765015,52.0,2.89720273017883,2.18566012382507,138.0,372.285095214844,0.0,0.0,1.45710682868958,354.416656494141,0.0,0.0,0.592830061912537,0.11410703510046,14.0,0.0,31.1249332427979,11.9218368530273,0.301776707172394,0.0,1.0,0.0,7.0,0.0,0.0,1.09599328041077,0.846768021583557,0.920199990272522,0.16778901219368,4.4174,0.0,0.0,1.0,69.7972717285156,0.0,0.0,0.0,0.0,6.0,0.0,276.0,13.0,0.0,-66.4472351074219,7.40816326530612,0.0,-7.7086820602417,13.0,2.0,6.12244897959184,0.0,0.0,7.40816307067871,39.4179306030273,0.0,0.0,6.12244892120361,10.4726762771606,7.33403301239014,37.7830657958984,0.0,0.0,4.70043992996216,0.193450048565865,0.0773926302790642,3.0,6.33054780960083,0.0,0.730939447879791,5.16705656051636,32.4548568725586,0.695856809616089,3.89250564575195,32.3120613098145,0.0,0.0234071705490351,2.96262621879578,0.0,39.5359992980957,1.43566012382507,12.0,1.43813097476959,0.0,30.4156894683838,469.906188964844,0.409913837909698,2.17049503326416,0.740656554698944,25.4972801208496,790.868957519531,0.0,4.15736055374146,2.00888347625732,0.316086024045944,822.57568359375,0.0,0.0,0.926776707172394,0.0,0.922607362270355,928.455749511719,0.176776692271233,0.0,0.0,4.0,893.053466796875,32.0,0.0,86.7099990844727,52.0,96.8704986572266,1.0,4.0,235.246078491211,784.805786132812,1.78999996185303,0.0,0.0,0.0,0.0,484.878234863281,44.0153617858887,0.0,0.286580353975296,0.0,27.056957244873,0.269060522317886,0.0,0.0,-0.242748066782951,0.0,0.0,-0.256146520376205,0.0,0.661527037620544,0.0,0.2088283598423,-0.0297160893678665,0.0,-0.118126168847084,0.0,3.0,-0.00190092669799924,2.0,0.0,0.0,12.0,0.766156494617462,2.0,0.0,0.0,189.61376953125,180.512939453125,12.0,6.07207870483398,223.194000244141,0.326492071151733,3.0,0.0,2.64728283882141,0.0,0.0,0.666666666666667,0.0,60.9308013916016,8.0,1.56150698661804,0.0
-InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,8.0,0.0,0.0,5.67623996734619,2.0,0.0,1.67081260681152,57.1467,0.736999988555908,9.24170875549316,0.0,0.434369087219238,2.0,0.0,1.0,0.0,2.0,0.319744527339935,5.32005882263184,3.25770163536072,0.0,0.0,1.0,0.495833218097687,6.0,2.0,1.0,1.0,1.0,18.9994087219238,1.15677285194397,10.2558288574219,1.69709599018097,6.0,-0.314658999443054,0.0,0.0,1.81945860385895,0.0,0.5,58.04,249.952301025391,2.0,11.996711730957,5.0,-383.152008056641,3.53008604049683,0.181743144989014,0.0,1.32429265975952,12.7507123947144,-45.1554718017578,0.570179045200348,18.0,0.0,8.60528469085693,0.0,8.35424041748047,594.059997558594,6.66306924819946,100.0,4.87876176834106,6.06377601623535,246.0,320.295135498047,0.0,12.2839937210083,4.66369438171387,490.980560302734,1.0,1.32454168796539,3.0883526802063,0.117412596940994,27.0,0.0,18.4900703430176,30.9078922271729,2.16496467590332,3.0,1.0,0.0,7.0,0.0,2.0,0.55030745267868,1.51905620098114,1.23249995708466,0.0119047621265054,2.87488,0.0,1.0,2.0,142.534652709961,0.0,0.104725830256939,0.0,0.0,2.0,0.0,555.0,13.005,0.0,-218.491439819336,4.83555555555556,0.10416666418314,-25.7497901916504,13.0050001144409,0.0,2.4,11.0,0.145582914352417,4.83555555343628,130.115341186523,3.0,0.162817075848579,2.40000009536743,9.32060432434082,5.5963716506958,32.7059288024902,0.0,0.0,5.16992521286011,0.306929886341095,0.228173464536667,8.0,4.34232664108276,0.0,0.5616774559021,3.23851728439331,23.2730026245117,0.860995650291443,2.42321848869324,22.9904937744141,0.0,0.0542008429765701,1.42742276191711,1.0,38.5317687988281,3.24401473999023,20.0,0.812174081802368,0.0,31.6523418426514,440.132080078125,0.0,5.9260950088501,0.47149869799614,31.0123291015625,981.357421875,0.0,0.0,8.07156562805176,0.323438435792923,1186.80590820312,0.0,0.0,1.94868838787079,0.0,0.771826505661011,1728.79443359375,0.25,0.0,0.0,3.0,1542.90002441406,28.0,0.247193872928619,,100.0,49.5577964782715,0.0,3.0,70.3428192138672,1354.5654296875,2.11999988555908,0.5,0.0,0.0,0.0,874.132568359375,23.941333770752,0.0,0.61980938911438,1.0,76.063362121582,0.4383225440979,0.201184466481209,0.0,-0.47565495967865,1.0,0.0,-0.671904861927032,0.0,0.868324398994446,0.493120849132538,0.274719446897507,-0.0791857540607452,0.789246201515198,-0.10408503562212,0.0,0.0,0.0108337011188269,0.0,0.0,0.0,20.0,6.58109140396118,2.0,2.0,0.0,182.647476196289,279.980407714844,20.0,17.6251449584961,242.139993667603,0.205211356282234,0.0,0.0,2.83655643463135,0.0,0.25,0.05,0.0,62.2831001281738,1.0,1.08509290218353,0.0
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,5.0,0.70710676908493,0.0,0.0,10.0,1.0,0.0,43.8683,0.314999997615814,9.02114582061768,0.0,0.520902693271637,0.0,0.0,0.0,0.0,0.0,0.268640607595444,4.89970827102661,9.95345211029053,0.0,0.0,0.0,0.358372956514359,0.0,0.0,0.0,3.0,0.0,31.9726791381836,1.01645171642303,8.37500381469727,1.08075726032257,0.0,-0.348336189985275,0.0,1.0,0.594219148159027,0.0,0.400000005960464,94.0,141.957489013672,0.0,11.9985370635986,0.0,-159.994918823242,4.41748332977295,0.157351940870285,0.0,1.35420048236847,8.19867038726807,-28.4068489074707,0.564657151699066,10.0,0.0,4.53782272338867,0.0,4.11573791503906,271.059997558594,2.608154296875,42.0,0.0,1.5242737531662,70.0,319.284240722656,0.0,0.0,0.577350258827209,359.853179931641,1.0,0.0,0.0,0.0687580779194832,11.0,0.0,22.6060695648193,19.1264743804932,0.0,0.0,0.666666686534882,0.0,4.0,0.0,0.0,0.587174296379089,0.0074304398149252,-0.0861999988555908,0.0612678863108158,2.0803,0.0,0.0,1.0,65.4767227172852,1.0,0.0,0.0,0.0,1.0,0.0,122.0,10.0,0.0,-73.7963333129883,4.0,0.0,-13.102424621582,10.0,1.0,3.70247933884298,0.0,0.0,4.0,112.798965454102,0.0,0.0,3.70247936248779,7.10682487487793,4.25034856796265,23.7439308166504,0.0,0.0,4.32192802429199,0.388105988502502,0.244554981589317,6.0,3.18897604942322,0.0,0.69222754240036,2.13226652145386,24.4615612030029,0.780183434486389,1.02398812770844,24.2630100250244,1.0,0.0414673537015915,0.354670852422714,0.0,26.8959255218506,1.94841480255127,9.0,0.0,1.0,20.346492767334,348.442779541016,0.646330416202545,2.64946508407593,0.0,15.4393062591553,367.042053222656,0.0,0.0,1.86913502216339,0.317948848009109,374.647430419922,0.0,0.0,1.33502495288849,1.19055080413818,0.755445003509521,444.134765625,0.176776692271233,0.0,0.0,5.0,382.892211914062,20.0,0.0,94.0,42.0,42.0273170471191,1.0,5.0,177.326751708984,268.755554199219,1.24000000953674,0.0,0.0,0.0,0.0,519.848083496094,22.3655319213867,0.0,0.417277187108994,1.0,47.5333213806152,0.307772427797318,0.0,0.0,-0.369916975498199,1.0,0.0,-0.34687864780426,0.0,0.678141891956329,0.0,0.349547892808914,-0.0615877658128738,0.0,-0.282145082950592,0.0,3.0,0.11801590025425,0.0,1.0,0.0,9.0,1.40122139453888,4.0,0.0,0.0,147.267227172852,165.979309082031,9.0,8.82192802429199,173.08899974823,0.309021323919296,0.0,0.0,3.50116086006165,0.0,0.0,0.333333333333333,0.0,41.1959991455078,3.0,0.620276629924774,0.25
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,12.0,0.730296730995178,0.0,6.48384094238281,3.0,0.0,1.50699305534363,76.809,-3.09400010108948,15.7575168609619,0.0,0.406718194484711,4.0,0.0,1.0,0.0,0.0,0.320633500814438,12.2937927246094,5.4997181892395,0.0,0.0,2.0,0.416929841041565,12.0,0.0,0.0,5.0,0.0,34.9688529968262,1.24337410926819,9.57289028167725,1.37565720081329,12.0,-0.35851177573204,0.0,3.0,1.51420867443085,0.0,0.5,95.18,447.290588378906,0.0,11.9974088668823,10.0,-870.388977050781,3.6125431060791,0.33513942360878,0.0,1.28736889362335,18.0685501098633,-66.9550857543945,0.560017168521881,24.0,0.0,11.0912427902222,0.0,11.3438882827759,472.100006103516,7.9840874671936,124.0,4.52188587188721,6.15186405181885,465.0,229.447723388672,0.0,14.4383792877197,5.14406204223633,446.485534667969,1.0,1.46579539775848,3.12564563751221,0.0584267415106297,38.0,0.0,15.8114490509033,28.0915412902832,2.19868588447571,6.0,1.0,0.0,11.0,1.0,3.0,0.727733850479126,0.972590446472168,-0.986199975013733,0.0134987309575081,3.946,0.0,0.0,1.0,302.698669433594,1.0,0.116858467459679,0.0,0.0,1.0,0.00449957698583603,1421.0,20.3136,0.0,-589.025573730469,8.13148283418554,0.0,-45.3110694885254,20.3136005401611,0.0,5.25,12.0,0.0481125228106976,8.13148307800293,151.874984741211,6.0,0.0817336365580559,5.25,12.2593088150024,6.53469562530518,38.2685508728027,1.0,0.0,5.58496236801147,0.161387354135513,0.224422037601471,19.0,4.89344024658203,0.0,0.339049398899078,3.17750811576843,40.4512176513672,0.659761011600494,2.01516962051392,31.2985782623291,1.0,0.0415101982653141,1.30798602104187,0.0,51.6930084228516,5.11621618270874,25.0,0.613401293754578,1.0,52.8098297119141,524.863342285156,0.0,6.55718564987183,0.331163734197617,49.9362373352051,1216.50219726562,0.0,0.0,9.29257202148438,0.214147239923477,1424.49877929688,0.0,0.0,3.05568814277649,0.0,0.775577962398529,1982.07556152344,0.288675129413605,0.0,0.0,4.0,2007.41613769531,31.0,0.878584921360016,80.6699981689453,124.0,89.4645614624023,0.0,3.0,-217.842864990234,1684.88427734375,1.89999997615814,0.0,0.144337564706802,0.0,0.0,1316.87451171875,44.9236068725586,0.0,0.671149611473083,0.0,95.0466232299805,0.660950601100922,0.0,0.0,-0.316678464412689,1.0,1.0,-1.28615295886993,0.0,0.83555680513382,0.136082768440247,0.0776693597435951,-0.0989379212260246,0.276854544878006,0.0330509319901466,0.0,0.0,-0.3865966796875,0.0,0.0,0.0,25.0,0.0,2.0,0.0,0.0,155.276062011719,302.153869628906,25.0,19.0106220245361,354.602990150452,0.168365985155106,0.0,0.0,2.54306387901306,1.0,0.0,0.2,0.0,39.0512008666992,5.0,0.920660376548767,1.62865054607391
-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%29,8.0,0.5,2.0,3.14734530448914,5.0,1.0,0.0,60.5638,2.29200005531311,11.0552406311035,0.0,0.397872269153595,0.0,,0.0,0.0,0.0,0.356583535671234,7.24847888946533,11.4635887145996,0.0,0.0,2.0,0.283342331647873,10.0,0.0,0.0,2.0,0.0,15.995922088623,0.570337891578674,9.70891571044922,0.765579283237457,11.0,-0.325481712818146,0.0,0.0,0.857429087162018,0.0,0.5,41.82,169.08561706543,0.0,11.8500003814697,8.0,-207.638687133789,4.77080821990967,0.241744995117188,0.0,1.32138526439667,10.6733617782593,-25.0339088439941,0.566929399967194,15.0,0.0,7.30886173248291,,6.14849710464478,519.030029296875,5.12524175643921,74.0,8.73702907562256,4.04780149459839,194.0,282.470123291016,0.0,11.1401453018188,3.36411070823669,346.875885009766,1.0,0.0,2.09264492988586,0.0762230679392815,21.0,,15.2612771987915,19.3355255126953,1.38631558418274,1.0,1.0,,7.0,0.0,0.0,0.255252510309219,3.01439046859741,1.73619997501373,0.0,2.7624,,0.0,1.0,76.3515853881836,0.0,0.0410666055977345,0.0,0.0,0.0,0.0,362.0,11.484375,0.0,-93.7604370117188,5.36507936507936,0.0,-11.3042058944702,11.484375,,2.76543209876543,11.0,0.0518340393900871,5.36507940292358,85.4902267456055,7.0,0.0675251036882401,2.76543211936951,8.3441276550293,4.62404251098633,31.1587238311768,0.0,0.0,4.90689039230347,0.26811695098877,0.189323753118515,14.0,3.08552765846252,0.0,0.625548720359802,2.14216327667236,16.9089260101318,0.768179535865784,1.42868208885193,17.3286457061768,1.0,0.0428197979927063,0.969816863536835,0.0,23.5455856323242,1.81439781188965,16.0,0.464180260896683,1.0,23.1587371826172,366.065521240234,0.0,2.83498930931091,0.250395506620407,18.9928302764893,846.215026855469,0.0,1.07576775550842,3.97108125686646,0.230691328644753,968.264526367188,0.0,0.0,0.75809121131897,1.01626551151276,0.810676217079163,1294.69812011719,0.0,0.0,0.0,3.0,1243.97448730469,26.0,0.136082768440247,41.8199996948242,74.0,59.2510185241699,,3.0,113.384498596191,913.325561523438,2.45000004768372,0.0,0.0,0.0,0.0,554.514526367188,30.0909690856934,0.0,0.27905410528183,1.0,44.3694343566895,0.374451279640198,0.0,0.0,-0.258491635322571,1.0,0.0,-0.459829568862915,0.0,0.699252307415009,0.151374712586403,0.199997544288635,-0.0554392449557781,0.251375645399094,-0.0879223123192787,0.0,1.0,0.00060497474623844,0.0,1.0,,16.0,0.82706218957901,2.0,0.0,0.0,127.551002502441,156.6337890625,16.0,8.7310676574707,190.136995315552,0.264996498823166,0.0,0.0,2.96409726142883,,0.0,0.125,0.0,63.7247009277344,2.0,0.842664301395416,0.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,4.0,0.0,0.0,0.0,0.0,,0.0,31.452,1.60399997234344,4.33075428009033,,0.524328827857971,1.0,,0.0,0.0,0.0,0.352950394153595,2.29559659957886,23.8549060821533,0.0,0.0,0.0,0.101906009018421,6.0,0.0,,0.0,,34.9688529968262,0.218217894434929,8.19937992095947,0.188982233405113,6.0,-0.199085682630539,0.0,,0.145478591322899,0.0,0.25,0.0,144.174957275391,0.0,11.8500003814697,6.0,-55.7806816101074,5.88618183135986,0.14755143225193,0.0,1.32158041000366,5.11288404464722,-13.1129503250122,0.444301098585129,7.0,,3.3938467502594,,2.74318218231201,102.01000213623,1.89384686946869,30.0,6.08364343643188,1.30671286582947,45.0,137.505554199219,0.0,3.04182171821594,0.901047587394714,53.2003173828125,0.0,0.0,0.20412415266037,2.66106003898869e-09,5.0,,5.88603496551514,8.67843627929688,0.0,1.0,0.333333343267441,,3.0,,,0.188982233405113,3.14033842086792,1.77209997177124,0.0,2.34,,0.0,,40.611270904541,0.0,0.0,0.0,0.0,0.0,0.0,42.0,5.14285714285714,0.0,-15.712329864502,2.34375,0.0,-3.69366240501404,5.14285707473755,,1.5,6.0,0.0320750139653683,2.34375,0.0,5.0,0.0363696478307247,1.5,4.5206446647644,2.4776303768158,16.0739650726318,0.0,,3.80735492706299,0.469931423664093,0.0,6.0,1.73200392723083,0.0,0.488161414861679,0.985086858272552,14.7127532958984,0.188867583870888,0.560145676136017,8.95173740386963,0.0,0.0308095030486584,0.31843826174736,0.0,11.9034748077393,0.40824830532074,7.0,0.0727392956614494,,8.90347480773926,281.680511474609,0.0,0.433012694120407,0.0,2.95173740386963,338.915740966797,0.0,0.0,0.40824830532074,0.187653392553329,351.276214599609,,0.0,0.288675129413605,0.0,1.0,386.591156005859,0.0,0.0,0.0,0.0,229.686569213867,12.0,0.0,0.0,30.0,9.00265502929688,,0.0,-6.66940498352051,38.188850402832,2.00999999046326,0.0,0.0,0.0,0.0,108.980995178223,4.67190074920654,0.0,0.0253398139029741,0.0,21.7913875579834,0.511838614940643,0.0,0.0,-0.00822960771620274,0.0,0.0,-0.198028191924095,0.0,0.436286270618439,0.102062076330185,-0.0041178073734045,-0.0465525686740875,0.102062076330185,-0.000310150673612952,0.0,0.0,-1.23409672596608e-05,0.0,0.0,,7.0,0.920625567436218,0.0,0.0,,38.7326316833496,14.9854917526245,7.0,2.44454622268677,107.518997192383,0.337058454751968,0.0,0.0,2.0351574420929,,0.0,0.0,0.0,35.6720008850098,0.0,1.15243965481682e-08,0.0
-InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,14.0,0.0,0.0,7.27739477157593,7.0,0.0,5.83534479141235,105.3153,8.26299953460693,15.3570356369019,0.0,0.437623023986816,0.0,0.0,2.0,0.0,11.0,0.468354851007462,9.35697269439697,7.08723735809326,1.0,0.0,0.0,0.258957266807556,0.0,6.0,0.0,4.0,0.0,15.9969329833984,6.48212814331055,12.5746927261353,11.4271841049194,0.0,-0.392544031143188,2.0,1.0,16.3264007568359,0.0,0.5,60.36,131.555603027344,7.0,11.8900003433228,0.0,-244.398147583008,3.90956783294678,0.206971615552902,12.0,1.46523809432983,19.3969764709473,-32.4400863647461,0.559260249137878,27.0,0.0,12.7536916732788,0.0,12.7133007049561,4198.02978515625,10.8875417709351,154.0,13.497633934021,9.24518871307373,603.0,493.503784179688,0.0,25.3226547241211,7.76904773712158,916.809387207031,2.0,7.3121509552002,5.68195104598999,0.126494646072388,53.0,0.0,44.686279296875,22.6645069122314,4.49253940582275,0.0,1.0,0.0,13.0,0.0,0.0,2.44885730743408,0.762129008769989,0.873000025749207,0.235702261328697,4.1724,0.0,0.0,0.0,82.2300720214844,1.0,1.02234101295471,0.0,0.0,3.0,0.203263133764267,1772.0,20.28,0.0,-152.763366699219,7.35626980534178,0.0833333358168602,-20.2769813537598,20.2800006866455,0.0,3.33615504566719,0.0,0.393634557723999,7.35626983642578,136.23828125,0.0,0.94347369670868,3.33615493774414,17.6223011016846,11.6528759002686,71.3177185058594,1.0,0.0,5.75488758087158,0.264209866523743,0.21796053647995,3.0,11.2231683731079,0.0,0.78953105211258,10.211859703064,29.3234062194824,1.46675562858582,8.7630443572998,30.9962768554688,1.0,0.0362597666680813,7.03657674789429,0.0,49.1028366088867,6.93012809753418,30.0,5.27171230316162,2.0,54.328369140625,488.821105957031,0.520020961761475,11.8592329025269,4.11148309707642,49.328369140625,2401.64306640625,0.0,7.54717350006104,17.4724674224854,0.13934063911438,2983.21728515625,0.0,0.0,2.95213150978088,6.02293872833252,0.78203946352005,4688.267578125,0.235702261328697,2.11247396469116,0.0,2.0,5092.56982421875,67.0,1.02234101295471,57.5299987792969,154.0,153.133026123047,0.0,3.0,361.948181152344,4363.2294921875,3.76999998092651,0.0,0.203263133764267,0.0,0.0,1161.20751953125,64.0244140625,0.0,0.267301738262177,1.0,55.1045951843262,0.210468962788582,0.0833333358168602,0.25,-0.116824418306351,2.0,0.0,-0.390999883413315,0.0,0.866847097873688,0.393634557723999,-0.0112868472933769,-0.0518992058932781,0.976046919822693,-0.00525162275880575,0.0,3.0,-0.000274349440587685,19.0,1.0,0.0,30.0,0.705514132976532,3.0,0.0,0.0,308.469177246094,573.060302734375,30.0,14.1666631698608,336.260991096497,0.211255982518196,5.0,0.0,4.0574803352356,0.0,0.0,0.133333333333333,0.0,102.640800476074,4.0,1.94258284568787,0.409913837909698
-InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,15.0,0.908560276031494,0.0,3.24218940734863,7.0,0.0,0.0,101.241,1.91199994087219,22.572286605835,0.0,0.286533266305923,1.0,0.0,0.0,0.0,3.0,0.457886070013046,16.6844215393066,0.801186323165894,0.0,0.0,1.0,0.368225365877151,12.0,0.0,1.0,8.0,0.0,34.9688529968262,1.32937717437744,10.0298566818237,1.67420542240143,12.0,-0.356752663850784,0.0,1.0,1.77848434448242,0.0,0.466666668653488,65.82,235.751754760742,1.0,11.8500003814697,11.0,-517.048828125,4.53281450271606,0.304366320371628,1.0,1.27127027511597,19.2254047393799,-29.4033241271973,0.526850938796997,27.0,0.0,13.1177234649658,0.0,11.202486038208,1899.07995605469,9.618745803833,136.0,12.3567848205566,7.59929370880127,665.0,503.517303466797,0.142857149243355,16.3070964813232,5.8189582824707,1104.30993652344,1.0,0.0,3.78682804107666,0.100646197795868,40.0,0.0,33.1565551757812,29.4618816375732,2.50060105323792,4.0,0.875,0.0,14.0,0.0,0.0,0.675431251525879,1.84660923480988,1.35889995098114,0.0,4.2389,0.0,0.0,3.0,174.283981323242,0.0,0.0734880417585373,0.0,0.0,3.0,0.0,2067.0,21.7027348394768,0.0,-382.238189697266,10.6837606837607,0.0645497217774391,-21.736967086792,21.7027339935303,0.0,5.75778546712803,17.0,0.114182732999325,10.6837606430054,60.9171180725098,8.0,0.145061954855919,5.75778532028198,15.9787864685059,8.90849208831787,56.7974472045898,0.0,0.0,5.75488758087158,0.160198718309402,0.0824018269777298,11.0,6.35760688781738,0.0,0.681101560592651,4.47845315933228,38.8905944824219,1.49378633499146,2.99605178833008,34.6886711120605,1.0,0.0398527197539806,1.93850481510162,0.0,48.3285636901855,3.73083829879761,29.0,1.08461558818817,0.0,50.1582832336426,678.351928710938,0.200000002980232,5.7233247756958,0.601916432380676,45.8195114135742,1679.76818847656,0.0,2.77119731903076,7.30600070953369,0.167861729860306,1934.95239257812,2.0,0.81649661064148,1.50066709518433,2.05043816566467,0.917598187923431,2607.95239257812,0.0,0.0,0.0,6.0,2534.701171875,49.0,0.303155303001404,,136.0,266.08544921875,0.0,7.0,267.765533447266,2282.53393554688,2.67000007629395,0.669432938098907,0.0,0.0,0.0,1621.35876464844,106.450645446777,0.0,0.705131709575653,0.0,58.8652076721191,0.318898439407349,0.117851130664349,0.0,-0.448169529438019,0.0,0.0,-0.699405491352081,0.0,0.855323314666748,0.318041384220123,0.0666452944278717,-0.0397735089063644,0.441747069358826,0.138980746269226,0.0,2.0,-0.152998298406601,0.0,0.0,0.0,29.0,0.538460552692413,5.0,1.0,0.0,372.234741210938,816.382202148438,29.0,21.7802562713623,369.678991317749,0.162616550922394,0.0,0.0,3.61605167388916,1.0,0.0,0.275862068965517,0.0,109.198997497559,8.0,2.27181506156921,0.0
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,5.0,1.63299322128296,0.0,0.0,12.0,0.0,1.0,47.9213,0.52700001001358,8.03177928924561,0.0,0.530925095081329,3.0,0.0,1.0,0.0,0.0,0.314978718757629,4.30428075790405,3.1582350730896,0.0,0.0,0.0,0.350129157304764,0.0,0.0,0.0,4.0,0.0,34.9710578918457,2.17930173873901,10.640721321106,2.579829454422,0.0,-0.37572768330574,0.0,1.0,2.66908669471741,0.0,0.400000005960464,65.57,209.099716186523,1.0,11.9985990524292,0.0,-330.086791992188,3.93399167060852,0.151929691433907,0.0,1.4171450138092,9.99156379699707,-33.9117813110352,0.57124125957489,12.0,0.0,5.27602100372314,0.0,5.44885015487671,229.080001831055,3.95977830886841,56.0,0.0,1.90775752067566,86.0,193.387023925781,0.0,0.0,0.61237245798111,305.282562255859,1.0,0.0,0.0,0.0810712203383446,18.0,0.0,22.27565574646,12.9718523025513,0.0,0.0,0.666666686534882,0.0,4.0,0.0,0.0,2.16845107078552,1.5331392288208,1.23819994926453,0.447214275598526,2.1609,0.0,0.0,2.0,84.1598663330078,0.0,0.377528458833694,0.0,0.0,2.0,0.132213309407234,185.0,12.0,0.0,-132.855545043945,3.80622837370242,0.0,-13.6490421295166,12.0,0.0,2.77777777777778,0.0,0.0,3.80622839927673,71.8451080322266,0.0,0.0,2.77777767181396,8.82214546203613,4.27369785308838,25.7523441314697,0.0,0.0,4.58496236801147,0.383022516965866,0.178503036499023,4.0,4.76484298706055,0.0,0.480480462312698,2.31156826019287,43.8865509033203,0.758490979671478,1.21872746944427,26.7360820770264,0.0,0.0322292670607567,0.538121998310089,0.0,56.8170166015625,4.10631465911865,11.0,0.0,1.0,51.2801818847656,330.641632080078,0.25,5.50168991088867,0.0,41.0520553588867,528.940979003906,0.0,0.0,5.88670253753662,0.221727967262268,579.542602539062,0.0,0.0,2.31294894218445,0.666666686534882,0.821496963500977,764.9052734375,0.433012694120407,0.5,0.0,4.0,659.521057128906,20.0,0.709305644035339,65.5699996948242,56.0,34.7012710571289,1.0,4.0,-15.7126998901367,464.619964599609,1.01999998092651,0.5,0.216506347060204,0.0,0.0,635.369323730469,18.0473537445068,0.0,0.704494714736938,1.0,46.8836326599121,0.519519507884979,0.0,0.0,-0.361801147460938,1.0,0.0,-0.820118367671967,0.0,0.530198156833649,0.0,0.00805314723402262,-0.084255650639534,0.0,-0.225631818175316,0.0,2.0,0.352173954248428,0.0,1.0,0.0,11.0,0.0,4.0,0.0,0.0,77.8357086181641,122.872184753418,11.0,5.22099828720093,249.372995376587,0.237977474927902,2.0,0.0,3.0763521194458,3.0,0.0,0.363636363636364,0.0,47.5918006896973,4.0,0.651146113872528,0.333333343267441
-InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,11.0,0.577350258827209,0.0,4.17979383468628,7.0,2.0,0.0,81.7026,3.83299994468689,14.0981378555298,0.0,0.517622590065002,0.0,0.0,0.0,0.0,3.0,0.321061968803406,9.21168231964111,3.51955103874207,0.0,0.0,0.0,0.28095331788063,6.0,0.0,1.0,6.0,0.0,15.9969310760498,0.781716525554657,10.6611194610596,1.13643515110016,6.0,-0.335649520158768,0.0,0.0,1.28214597702026,0.0,0.454545468091965,92.23,164.028900146484,1.0,11.8500003814697,6.0,-362.426940917969,4.61105537414551,0.240047827363014,2.0,1.31853401660919,15.2422761917114,-32.6580047607422,0.479849487543106,21.0,0.0,10.16823387146,0.0,8.50371170043945,1344.06994628906,6.93421602249146,102.0,5.97891187667847,5.66351318359375,360.0,405.676574707031,0.0,9.36579990386963,4.46563529968262,896.354919433594,3.0,0.0,3.27417540550232,0.0841979682445526,30.0,0.0,29.0601406097412,27.9425220489502,2.29967975616455,2.0,0.833333313465118,0.0,10.0,0.0,0.0,0.34454944729805,0.365541160106659,0.604600012302399,0.0,2.7904,0.0,0.0,1.0,93.4481658935547,0.0,0.0646115019917488,0.0,0.0,2.0,0.0,944.0,17.3553719008264,0.0,-206.476608276367,8.58501783590963,0.0322748608887196,-18.6054439544678,17.3553714752197,0.0,4.48753462603878,10.0,0.095616765320301,8.58501815795898,135.063354492188,4.0,0.12275443226099,4.48753452301025,12.1523876190186,6.85977077484131,44.7818603515625,0.0,0.0,5.39231729507446,0.262404918670654,0.237075746059418,11.0,4.55622959136963,0.0,0.712081253528595,3.08841872215271,24.7633590698242,1.5733654499054,2.01892852783203,24.8240356445312,2.0,0.0490473136305809,1.29169356822968,0.0,34.2592124938965,2.64256739616394,22.0,0.744679570198059,2.0,34.4853324890137,434.642120361328,0.090909093618393,4.56873512268066,0.439144015312195,36.3665313720703,1243.20520019531,0.94494080543518,2.31448364257812,6.4831428527832,0.127113193273544,1436.88830566406,1.0,1.5,1.10490465164185,1.78482556343079,0.762924253940582,1978.05712890625,0.0,0.0,0.0,6.0,1958.98767089844,41.0,0.247525274753571,,102.0,103.953590393066,0.0,7.0,241.647674560547,1813.93151855469,2.23000001907349,0.0,0.0,0.0,0.0,1258.78186035156,49.4038162231445,0.0,0.563475012779236,2.0,60.6005249023438,0.287918776273727,0.078567422926426,0.0,-0.564393401145935,2.0,0.0,-0.63616544008255,0.0,0.782184898853302,0.295360922813416,0.566846787929535,-0.0573243647813797,0.509192645549774,-0.520853102207184,0.0,2.0,0.440394252538681,2.0,2.0,0.0,22.0,0.431734144687653,7.0,1.0,0.0,231.116165161133,510.658325195312,22.0,15.9190082550049,272.178994178772,0.151823908090591,4.0,0.0,3.69942092895508,0.0,0.0,0.272727272727273,0.0,78.2163009643555,6.0,1.18703460693359,0.16666667163372
-InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,9.0,0.0,0.0,3.53277564048767,7.0,0.0,1.63299322128296,82.312,4.8289999961853,12.3057947158813,0.0,0.47922271490097,4.0,0.0,1.0,0.0,4.0,0.454230338335037,7.74763345718384,0.0,0.0,0.0,1.0,,6.0,0.0,0.0,8.0,0.0,,1.13761103153229,,1.60648703575134,6.0,,0.0,4.0,2.05003142356873,0.0,0.444444447755814,94.88,355.802825927734,0.0,,5.0,-565.031127929688,,0.222194209694862,1.0,1.38493394851685,17.7840919494629,-49.103588104248,0.45148092508316,23.0,0.0,10.6284465789795,0.0,10.2648763656616,790.109985351562,6.90275955200195,112.0,4.84461307525635,5.49538612365723,309.0,230.842956542969,0.908560276031494,8.86262512207031,4.86656904220581,366.589141845703,0.0,1.37001347541809,3.78215932846069,0.138538226485252,37.0,0.0,22.7326908111572,10.4127864837646,2.03072142601013,4.0,0.800000011920929,0.0,8.0,2.0,3.0,0.588813781738281,2.4351601600647,1.56050002574921,0.0134987309575081,5.0234,0.0,0.0,0.0,208.730239868164,0.0,0.114049226045609,0.0,0.0,5.0,0.00449957698583603,1082.0,21.0434782608696,0.0,-331.47314453125,8.90909090909091,0.0,-28.8064117431641,21.043478012085,0.0,5.5,6.0,0.020833333954215,8.90909099578857,0.0,2.0,0.0383675172924995,5.5,12.7255487442017,7.01411056518555,40.1473083496094,0.0,0.0,5.52356195449829,0.231869488954544,0.0,13.0,4.92907810211182,0.0,0.393496304750443,3.12361669540405,39.3967247009277,0.624890089035034,2.28157877922058,29.7418823242188,0.0,0.0177497006952763,1.5752956867218,0.0,45.4100112915039,4.56718683242798,23.0,0.927684962749481,0.0,47.4729919433594,586.645812988281,0.0,6.19432258605957,0.411104530096054,56.1204414367676,1184.12048339844,0.0,1.78549027442932,9.86476612091064,0.262456744909286,1376.68359375,1.0,0.0,2.72697305679321,0.777652323246002,1.0,1908.01538085938,0.288675129413605,0.125,0.0,5.0,2167.85717773438,36.0,0.851455628871918,71.5199966430664,112.0,90.1730728149414,0.0,1.0,-124.959884643555,2153.13745117188,1.57000005245209,0.0,0.144337564706802,0.0,0.0,931.620300292969,40.1794013977051,0.0,0.516446053981781,0.0,59.5163726806641,0.606503665447235,0.0,0.0,-0.220529720187187,0.0,2.0,-0.963155567646027,0.0,0.818180620670319,0.0555555559694767,-0.0224957801401615,-0.0837022736668587,0.124002821743488,0.163731664419174,0.0,1.0,-0.0129569862037897,1.0,0.0,0.0,23.0,0.0,1.0,0.0,0.0,135.423049926758,215.057983398438,23.0,6.10861778259277,342.595991134644,0.169446989893913,3.0,0.0,2.85333824157715,1.0,0.0,0.347826086956522,0.0,43.6666984558105,8.0,1.70482301712036,1.44224953651428
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,5.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,45.0654,1.5,8.08380031585693,0.0,0.584207713603973,0.0,0.0,0.0,0.0,0.0,0.27522200345993,5.19848012924194,8.63361835479736,0.0,0.0,3.0,0.0673320740461349,6.0,0.0,0.0,0.0,0.0,14.0030784606934,1.01162731647491,8.58035278320312,0.882540822029114,6.0,-0.302248537540436,0.0,0.0,1.17420744895935,0.0,0.400000005960464,26.02,75.1471252441406,0.0,11.8900003433228,3.0,-48.1893424987793,5.95733261108398,0.232305318117142,0.0,1.51859033107758,7.72361469268799,-7.98197746276855,0.659160614013672,10.0,0.0,4.60906076431274,0.0,4.380539894104,439.010009765625,3.42994904518127,48.0,0.333333343267441,2.10210156440735,80.0,285.775207519531,0.0,5.65685415267944,1.57683420181274,183.258102416992,1.0,0.0,0.601579308509827,0.0261723920702934,13.0,0.0,13.5516910552979,13.6912422180176,0.111111111938953,4.0,0.666666686534882,0.0,4.0,0.0,0.0,0.516346037387848,2.38980674743652,1.54589998722076,0.0,2.194,0.0,0.0,0.0,27.1222763061523,0.0,0.131445854902267,0.0,0.0,3.0,0.0,111.0,8.1,0.0,-17.3926105499268,2.93877551020408,0.0,-2.88087391853333,8.10000038146973,0.0,1.75,6.0,0.020833333954215,2.93877553939819,18.3194122314453,2.0,0.0745281279087067,1.75,6.73205089569092,3.44337558746338,25.6083087921143,0.0,0.0,4.32192802429199,0.330753862857819,0.0507572144269943,7.0,2.79305505752563,0.0,0.791791439056396,1.88237142562866,10.3599882125854,0.507749378681183,0.982852399349213,10.1661853790283,0.0,0.0379340387880802,0.630813658237457,0.0,14.3323707580566,2.15380668640137,10.0,0.205973982810974,0.0,13.498556137085,342.602905273438,0.766309440135956,2.17273211479187,0.0328614637255669,6.33237028121948,575.280090332031,0.0,2.44948983192444,3.37359476089478,0.19353649020195,632.276123046875,0.0,0.0,0.942809045314789,5.42161178588867,0.949242770671844,832.702697753906,0.0,0.0,0.0,1.0,699.80517578125,23.0,0.333333343267441,26.0200004577637,48.0,26.5895080566406,0.0,1.0,210.628082275391,288.913543701172,2.33999991416931,0.0,0.0,0.0,1.0,231.447448730469,15.5649728775024,0.0,0.0189050417393446,1.0,21.6732196807861,0.208208575844765,0.0,0.0,-0.00777870789170265,0.0,0.0,-0.133517205715179,0.0,0.509430050849915,0.0555555559694767,-0.00169519090559334,-0.0221154987812042,0.222222223877907,0.000671955232974142,0.0,3.0,0.0014538960531354,0.0,0.0,0.0,10.0,4.01597547531128,1.0,0.0,0.0,103.142654418945,66.1419372558594,10.0,4.94147491455078,122.105997085571,0.471282511949539,0.0,0.0,2.673748254776,0.0,0.0,0.0,0.0,47.3516006469727,0.0,0.211572408676147,0.0
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,2.0,0.0,0.0,0.0,5.0,0.0,0.0,16.653,2.58999991416931,2.01980471611023,0.0,0.802339732646942,4.0,0.0,1.0,0.0,0.0,0.400000005960464,0.839924275875092,18.1401920318604,0.0,0.0,0.0,0.483373016119003,0.0,0.0,0.0,0.0,0.0,34.9701538085938,0.0,6.35020112991333,0.0,0.0,-0.160444676876068,0.0,0.0,0.0,0.0,0.5,0.0,272.470520019531,0.0,11.999472618103,0.0,-125.759460449219,3.84999990463257,0.061883233487606,0.0,1.60233974456787,4.5,-29.1115779876709,0.39999994635582,5.0,0.0,2.0,0.0,3.0,4.03999996185303,0.0,20.0,0.0,0.0,12.0,82.206771850586,0.0,0.0,0.0,37.9427452087402,0.0,0.0,0.0,0.22433565557003,0.0,0.0,3.24600005149841,37.9427452087402,0.0,0.0,1.0,0.0,1.0,0.0,2.0,0.647939085960388,9.06612110137939,3.01099991798401,0.0918367356061935,2.0143,0.0,0.0,0.0,96.6391143798828,0.0,0.0,0.0,0.0,0.0,0.0,16.0,5.0,0.0,-44.6040267944336,1.0,0.0,-10.325216293335,5.0,0.0,0.0,0.0,0.0,1.0,82.206771850586,0.0,0.0,,3.52371573448181,1.51185786724091,7.23400020599365,0.0,0.0,3.32192802429199,0.359820038080215,0.23177906870842,0.0,1.57142853736877,0.0,0.23177906870842,0.0,23.4295959472656,0.106978215277195,0.0,9.06704521179199,0.0,0.106978215277195,0.0,0.0,29.8908538818359,0.0,4.0,0.0,0.0,0.0,272.470520019531,0.0,0.0,0.0,0.0,117.402870178223,0.0,0.0,0.0,1.0,110.674240112305,0.0,0.0,2.0,0.0,0.768220901489258,113.677749633789,0.5,0.0,0.0,0.0,0.0,5.0,0.0,0.0,20.0,3.61671686172485,0.0,0.0,-190.263748168945,0.0,1.12999999523163,0.0,0.0,0.0,0.0,163.702209472656,1.32031834125519,0.0,0.274052321910858,0.0,67.0543212890625,0.768220901489258,0.0,0.0,-0.213030725717545,0.0,0.0,-0.354574292898178,0.0,0.603134989738464,0.0,0.0760045647621155,-0.0820790603756905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,82.206771850586,0.0,0.0,0.0,29.1568775177002,13.4574298858643,4.0,13.4574298858643,120.912996292114,0.345452934503555,0.0,0.0,0.726766169071198,2.0,0.0,0.0,0.0,17.5790004730225,0.0,0.453114211559296,0.0
-InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,9.0,0.0,0.0,3.5395290851593,2.0,0.0,3.29876971244812,87.0368,0.651000022888184,11.8656921386719,0.0,0.36770486831665,2.0,0.0,1.0,0.0,0.0,0.474370121955872,5.73023414611816,3.53166508674622,0.0,0.0,3.0,0.145695671439171,18.0,1.0,0.0,3.0,0.0,34.970157623291,1.76092565059662,12.9955682754517,2.47250819206238,18.0,-0.375481575727463,0.0,0.0,3.08598327636719,0.0,0.444444447755814,46.01,283.29736328125,0.0,11.9985122680664,10.0,-431.388916015625,6.18669652938843,0.112193405628204,0.0,1.24122893810272,15.5791397094727,-38.0903930664062,0.399153888225555,22.0,0.0,10.6200456619263,0.0,9.52598857879639,834.049987792969,8.29075717926025,116.0,14.0052347183228,6.78583812713623,333.0,307.741271972656,0.0,18.0313930511475,5.46850252151489,468.610717773438,1.0,4.18404912948608,3.35092282295227,0.130560249090195,38.0,0.0,16.5984840393066,24.701961517334,2.2491466999054,5.0,0.800000011920929,0.0,8.0,0.0,0.0,0.821686208248138,0.790854513645172,0.889299988746643,0.0279508493840694,4.0676,0.0,0.0,0.0,167.439697265625,2.0,0.213764876127243,0.0,0.0,0.0,0.0267026145011187,942.0,16.84375,0.0,-254.967529296875,7.26643598615917,0.0,-22.5128955841064,16.84375,0.0,3.44047080126754,18.0,0.0748005658388138,7.2664361000061,83.0167083740234,11.0,0.100394360721111,3.44047069549561,12.960280418396,7.36636352539062,45.2835159301758,0.0,0.0,5.45943164825439,0.386515229940414,0.140459015965462,6.0,5.66793870925903,0.0,0.520678758621216,4.08555698394775,38.9199523925781,0.792859673500061,2.80778479576111,28.9003086090088,0.0,0.0417941547930241,1.93493592739105,0.0,43.4955825805664,4.19486522674561,24.0,1.02913534641266,1.0,50.4159812927246,508.021942138672,0.0,7.2463264465332,0.573522448539734,51.8389778137207,1720.2841796875,0.5,0.0,10.7125568389893,0.139135599136353,2049.92797851562,0.0,0.0,1.52712869644165,0.0,0.8595409989357,2945.77465820312,0.096225045621395,0.0,0.0,3.0,3230.16455078125,34.0,0.688258171081543,,116.0,94.8415756225586,0.0,3.0,24.4439220428467,2997.294921875,2.77999997138977,0.0,0.135508760809898,0.0,0.0,899.999633789062,42.2626075744629,0.0,0.293274015188217,1.0,62.7923545837402,0.479321211576462,0.0,0.0,-0.160541728138924,1.0,0.0,-0.729882776737213,0.0,0.672070026397705,0.268728733062744,0.104362353682518,-0.0644465386867523,0.301031023263931,-0.178412735462189,0.0,0.0,0.157623410224915,0.0,1.0,0.0,24.0,2.20997834205627,3.0,1.0,2.0,181.886993408203,276.967041015625,24.0,14.5998134613037,319.1059923172,0.24654084444046,0.0,0.0,4.58627080917358,2.0,0.0,0.125,0.0,97.0450973510742,3.0,1.54918766021729,0.0
-InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,8.0,0.333333343267441,0.0,1.31037068367004,0.0,0.0,1.10520946979523,59.5152,1.12199997901917,10.4229288101196,0.0,0.485752314329147,1.0,0.0,1.0,0.0,2.0,0.493111580610275,7.09694814682007,2.25738501548767,0.0,0.0,1.0,0.309305399656296,6.0,0.0,0.0,2.0,0.0,34.9688529968262,1.69994032382965,9.9193229675293,1.79290997982025,6.0,-0.352608799934387,1.0,1.0,1.7035984992981,0.0,0.5,29.54,166.872024536133,0.0,11.9885320663452,5.0,-189.444595336914,5.12343740463257,0.260673254728317,0.0,1.54867684841156,11.7591485977173,-21.5523090362549,0.569812953472137,16.0,0.0,7.50483703613281,0.0,7.3335337638855,721.039978027344,5.99384927749634,84.0,5.51854038238525,4.12720775604248,214.0,286.933349609375,0.0,7.22055578231812,3.02738237380981,325.746459960938,0.0,1.52020657062531,1.78807926177979,0.137088656425476,23.0,0.0,19.2588977813721,13.0547103881836,1.10520613193512,2.0,1.0,0.0,7.0,0.0,0.0,1.33302557468414,2.97562503814697,1.72500002384186,0.176776692271233,2.5779,0.0,0.0,1.0,75.727424621582,1.0,0.190184742212296,0.0,0.0,4.0,0.0322748608887196,436.0,12.4567474048443,0.0,-85.9709701538086,4.704,0.0322748608887196,-9.78055381774902,12.4567470550537,0.0,2.65140478668054,6.0,0.128325432538986,4.7039999961853,37.1898956298828,4.0,0.176137447357178,2.6514048576355,10.1212186813354,5.56661176681519,35.3391036987305,0.0,0.0,5.0,0.182013660669327,0.0819512009620667,6.0,4.99769687652588,0.0,0.632282853126526,3.02722191810608,25.6216793060303,0.717810928821564,1.79151511192322,20.5017585754395,1.0,0.0287672020494938,1.13378620147705,0.0,31.2838649749756,3.78752446174622,17.0,0.570277631282806,0.0,32.6190643310547,416.615478515625,0.5,4.76312971115112,0.344573110342026,19.72265625,996.79443359375,0.0,2.32680511474609,5.45409536361694,0.20617114007473,1148.994140625,1.0,0.0,1.78617906570435,1.53261888027191,0.918048799037933,1594.14123535156,0.20412415266037,2.0,0.0,3.0,1359.8828125,30.0,0.603553414344788,,84.0,55.9758186340332,0.0,3.0,120.061317443848,913.11376953125,2.33999991416931,0.0,0.117851130664349,0.0,0.0,515.191040039062,26.315034866333,0.0,0.305003017187119,0.0,34.6070213317871,0.367717176675797,0.0833333358168602,0.0,-0.0886966586112976,0.0,0.0,-0.417457789182663,0.0,0.647404074668884,0.392258912324905,-0.0664209350943565,-0.0474924072623253,0.603056311607361,-0.0134287076070905,0.0,2.0,0.0121469367295504,2.0,0.0,0.0,17.0,0.116708472371101,1.0,1.0,0.0,130.211883544922,147.825485229492,17.0,5.92429780960083,225.589994430542,0.254872262477875,0.0,0.0,1.89711546897888,1.0,0.0,0.117647058823529,0.0,66.5615997314453,2.0,1.42886519432068,0.0
-InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,12.0,0.0,0.0,13.5745048522949,2.0,0.0,0.0,89.1661,1.65400004386902,16.2329349517822,0.0,0.405891090631485,1.0,0.0,0.0,0.0,5.0,0.342552125453949,11.0379219055176,3.52398204803467,0.0,0.0,1.0,0.290363430976868,6.0,1.0,0.0,3.0,0.0,18.9984073638916,2.77030611038208,11.0307741165161,3.90453624725342,6.0,-0.35058867931366,0.0,2.0,4.88445854187012,0.0,0.5,69.81,177.203704833984,4.0,11.9961566925049,6.0,-366.452941894531,4.42621755599976,0.259978085756302,6.0,1.36910653114319,18.1624069213867,-37.7910346984863,0.620663285255432,26.0,0.0,12.4355611801147,0.0,12.3126316070557,2054.07006835938,10.5243587493896,154.0,6.56171941757202,9.19651889801025,534.0,445.263275146484,0.685006737709045,23.052490234375,7.54474592208862,920.793518066406,1.0,0.0,5.85086727142334,0.100532278418541,46.0,0.0,33.1095542907715,23.4557151794434,4.29583835601807,4.0,1.0,0.0,11.0,0.0,1.0,1.22196161746979,1.5946638584137,-1.26279997825623,0.0,0.948800000000001,0.0,0.0,0.0,110.30345916748,1.0,0.324476182460785,1.0,0.288675129413605,3.0,0.0,1537.0,18.0555555555556,0.129099443554878,-228.104858398438,6.51878678134903,0.149071201682091,-23.5236721038818,18.0555553436279,0.0,2.78260869565217,11.0,0.483115047216415,6.51878690719604,165.345108032227,2.0,0.755220532417297,2.9512140750885,14.6900577545166,9.27833366394043,54.372444152832,1.0,0.0,5.70043992996216,0.219496935606003,0.265628725290298,10.0,8.09466457366943,0.0,0.715320289134979,6.15674209594727,30.9054145812988,1.47926485538483,4.78015518188477,33.0737266540527,2.0,0.0376818627119064,3.37702131271362,0.0,49.426815032959,5.76719188690186,30.0,2.20120310783386,1.0,52.0220603942871,457.121856689453,0.0,9.28699684143066,1.32801043987274,52.8895721435547,1899.03576660156,0.0,1.49277532100677,13.8408708572388,0.130930811166763,2385.31518554688,3.0,0.0,2.31368446350098,1.60201346874237,0.734371244907379,3531.7734375,0.0,0.0,0.0,3.0,3513.37939453125,48.0,0.810043215751648,,154.0,143.572113037109,0.0,5.0,268.059539794922,3237.10498046875,2.77999997138977,0.0,0.0,0.288675129413605,0.0,1287.24645996094,63.1568603515625,0.16666667163372,0.658609807491302,1.0,61.2467498779297,0.284679710865021,0.19245009124279,0.0,-0.23750464618206,2.0,0.0,-0.58871066570282,0.0,0.806601583957672,0.747084856033325,-0.124323338270187,-0.0607117116451263,1.42468857765198,-0.154291987419128,0.0,1.0,0.286051571369171,0.0,0.0,0.0,30.0,0.440582901239395,6.0,3.0,0.0,277.161682128906,573.16357421875,30.0,14.6004076004028,337.224991798401,0.160077944397926,0.0,0.0,3.56307935714722,0.0,0.0,0.1,0.0,92.1615982055664,3.0,1.63193392753601,0.94494080543518
-InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,10.0,0.0,0.0,2.94168281555176,0.0,0.0,0.0,74.6884,2.10599994659424,14.3170166015625,0.0,0.427497804164886,0.0,0.0,0.0,0.0,0.0,0.380504727363586,9.91165065765381,0.359733730554581,0.0,0.0,2.0,0.0911364629864693,12.0,0.0,0.0,2.0,0.0,14.0040912628174,1.39080572128296,11.0028762817383,1.92098355293274,12.0,-0.228770405054092,0.0,0.0,2.28311467170715,0.0,0.5,6.48,127.767425537109,1.0,11.8500003814697,12.0,-141.112319946289,6.72762775421143,0.269223928451538,1.0,1.28610038757324,13.2422761917114,-7.74256992340088,0.478097856044769,19.0,0.0,9.2708568572998,0.0,8.07782554626465,1179.02001953125,7.23502588272095,100.0,14.4383573532104,5.8915319442749,314.0,396.399444580078,1.0,14.3306255340576,4.67290782928467,437.802093505859,0.0,0.0,2.86039996147156,0.092989407479763,29.0,0.0,22.3177261352539,21.0160446166992,2.04972124099731,2.0,1.0,0.0,9.0,0.0,0.0,0.534113764762878,6.84973573684692,2.61719989776611,0.0,3.4368,0.0,0.0,0.0,66.9714508056641,0.0,0.166297644376755,0.0,0.0,0.0,0.0,688.0,13.9591836734694,0.0,-73.9664077758789,6.18549346016647,0.0333333350718021,-4.05839872360229,13.9591836929321,0.0,2.88,12.0,0.164150029420853,6.18549346923828,2.44455170631409,10.0,0.181379377841949,2.88000011444092,11.3226308822632,6.55828380584717,44.1222724914551,0.0,0.0,5.24792766571045,0.214712023735046,0.0046636899933219,10.0,4.87072896957397,0.0,0.75624668598175,3.7508020401001,19.7199764251709,0.835234224796295,2.5759642124176,22.0247287750244,1.0,0.0400941856205463,1.72290027141571,0.0,30.3294811248779,2.97240233421326,21.0,0.924260079860687,0.0,29.9971122741699,521.722351074219,0.333333343267441,4.86047220230103,0.5450399518013,26.3294811248779,1412.80847167969,0.0,4.42956924438477,6.7983341217041,0.0632284507155418,1666.41394042969,2.0,0.0,0.990399062633514,2.74635624885559,0.995336294174194,2350.83618164062,0.0,0.0,0.0,2.0,2253.35498046875,37.0,0.40432870388031,,100.0,102.638031005859,0.0,2.0,268.632019042969,1887.90637207031,3.10999989509583,0.0,0.0,0.0,0.0,578.914428710938,47.7570114135742,0.0,0.121351160109043,0.0,28.7586154937744,0.243753343820572,0.078567422926426,0.0,-0.0363325290381908,0.0,0.0,-0.269212603569031,1.0,0.861065924167633,0.451980829238892,-0.0586581453680992,-0.0147711923345923,0.532351434230804,0.0335275791585445,0.0,2.0,0.00127324962522835,0.0,0.0,0.0,21.0,0.0,2.0,1.0,0.0,207.77946472168,229.481369018555,21.0,11.0159149169922,232.200994491577,0.207017943263054,0.0,0.0,3.07403540611267,0.0,0.0,0.0952380952380952,0.0,89.7050018310547,2.0,1.33133089542389,0.0
-InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,9.0,0.961124539375305,0.0,5.08567523956299,6.0,0.0,0.0,52.0099,2.06599998474121,14.2551670074463,0.0,0.419512659311295,0.0,0.0,0.0,0.0,2.0,0.304625988006592,11.8990440368652,7.15331315994263,0.0,0.0,1.0,0.293453007936478,6.0,0.0,0.0,4.0,0.0,15.998927116394,0.530334234237671,8.74135208129883,0.55855268239975,6.0,-0.358670502901077,0.0,1.0,0.594223082065582,0.0,0.444444447755814,86.99,207.913146972656,0.0,11.8500003814697,5.0,-368.003234863281,4.66600036621094,0.376038491725922,1.0,1.31982827186584,11.4222850799561,-47.8038711547852,0.595689594745636,15.0,0.0,7.05774927139282,0.0,6.16468095779419,519.049987792969,4.96196317672729,70.0,1.96925938129425,3.26786708831787,202.0,315.687591552734,0.0,7.43653535842896,2.48081135749817,558.762451171875,3.0,0.0,1.48509001731873,0.0272608250379562,21.0,0.0,15.9924840927124,24.8588085174561,0.747427940368652,4.0,0.800000011920929,0.0,8.0,0.0,0.0,0.310001134872437,0.636325299739838,-0.797699987888336,0.0,1.3702,0.0,0.0,1.0,108.863471984863,1.0,0.0427564010024071,0.0,0.0,2.0,0.0,384.0,13.0666666666667,0.0,-192.686767578125,5.915,0.0,-25.0301418304443,13.0666666030884,0.0,3.5,6.0,0.020833333954215,5.91499996185303,197.705490112305,2.0,0.0383675172924995,3.5,8.22705173492432,4.47955131530762,29.6115169525146,0.0,0.0,4.90689039230347,0.138021200895309,0.377588272094727,12.0,2.99902367591858,0.0,0.602916598320007,1.74266445636749,18.8723449707031,1.06715369224548,1.00013327598572,16.9925518035889,1.0,0.0474766492843628,0.605089843273163,0.0,23.7632961273193,2.64976906776428,15.0,0.284876465797424,3.0,26.5340423583984,325.895233154297,0.0,3.2784628868103,0.115623779594898,20.0953884124756,671.811584472656,0.0,1.3731781244278,4.57675981521606,0.165758773684502,746.199829101562,0.0,0.0,1.06622350215912,0.831968307495117,0.622411727905273,965.649047851562,0.0,0.0,3.0,5.0,932.915832519531,27.0,0.3900166451931,86.9899978637695,70.0,52.1532783508301,0.0,5.0,107.774436950684,672.465637207031,2.00999999046326,0.0,0.0,0.0,0.0,926.765686035156,28.8002033233643,0.0,0.463748753070831,3.0,72.6626815795898,0.39708337187767,0.0,0.0,-0.204763993620872,3.0,0.0,-0.70283180475235,0.0,0.807293593883514,0.0555555559694767,0.0160555709153414,-0.0912983268499374,0.198741674423218,0.0289557874202728,0.0,1.0,-0.219823092222214,1.0,0.0,0.0,15.0,0.71937882900238,2.0,0.0,0.0,165.294250488281,292.568420410156,15.0,13.0160903930664,200.104994773865,0.202075392007828,3.0,0.0,1.96751534938812,0.0,0.0,0.266666666666667,0.0,54.3664016723633,4.0,0.388607621192932,1.43247032165527
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,9.0,0.825481832027435,0.0,0.333333343267441,7.0,0.0,0.0,64.421,3.48000001907349,12.1782064437866,0.0,0.517291605472565,0.0,0.0,0.0,0.0,0.0,0.190650805830956,8.88958644866943,3.99025559425354,0.0,0.0,0.0,,6.0,0.0,0.0,5.0,0.0,,1.95733618736267,,1.89544641971588,6.0,,0.0,2.0,1.34018862247467,0.0,0.444444447755814,115.41,167.743270874023,0.0,,6.0,-211.83479309082,,0.297468960285187,0.0,1.23702800273895,12.1817979812622,-22.285701751709,0.529085576534271,16.0,0.0,7.50414896011353,1.0,6.74671363830566,436.079986572266,5.32280158996582,76.0,3.30192732810974,3.29462146759033,220.0,339.503601074219,0.0,5.65685415267944,2.34263110160828,428.742523193359,0.0,0.0,1.48297488689423,0.0490239486098289,22.0,0.0,24.2760696411133,17.9982891082764,0.919575989246368,2.0,0.800000011920929,0.0,8.0,1.0,0.0,1.09271574020386,0.918530583381653,0.958400011062622,0.111803397536278,3.6647,0.0,0.0,3.0,85.0872497558594,0.0,0.0124225998297334,0.0,0.0,0.0,0.0,473.0,14.0625,0.0,-107.452529907227,6.07438016528926,0.0,-11.3043527603149,14.0625,0.0,4.0768,6.0,0.0277777779847383,6.07438039779663,32.1917762756348,4.0,0.0237628296017647,4.07679986953735,10.3642416000366,6.71707820892334,32.3879318237305,0.0,0.0,5.0,0.221017450094223,0.0634637251496315,14.0,5.80359888076782,0.0,0.669306457042694,4.15885210037231,32.0105018615723,0.845234453678131,1.84313929080963,31.4600963592529,0.0,0.0354823060333729,1.06243455410004,0.0,39.1643333435059,3.17546796798706,16.0,0.536446928977966,0.0,34.4845085144043,475.055084228516,0.25,3.61139726638794,0.349500179290771,26.6522636413574,693.707824707031,0.0,1.46059346199036,3.32441973686218,0.235523015260696,775.851684570312,0.0,0.0,1.63090085983276,0.755928933620453,0.936536252498627,1011.31475830078,0.176776692271233,0.0,0.0,6.0,941.282531738281,26.0,0.16666667163372,103.730003356934,76.0,57.3047180175781,1.0,4.0,171.760330200195,714.598388671875,1.46000003814697,1.5,0.0,0.0,0.0,640.577331542969,30.8414192199707,0.0,0.471293717622757,0.0,40.283992767334,0.330693542957306,0.0,0.0,-0.375673890113831,0.0,1.0,-0.417616724967957,0.0,0.906171441078186,0.0833333358168602,0.346277505159378,-0.0439346246421337,0.107038088142872,-0.249108284711838,0.0,2.0,0.012201658450067,0.0,0.0,0.0,16.0,0.518982648849487,2.0,0.0,0.0,172.212142944336,217.478302001953,16.0,9.12957668304443,253.130997657776,0.246677607297897,0.0,0.0,2.69159626960754,0.0,0.0,0.3125,0.0,33.2788009643555,5.0,0.597023785114288,0.5
-InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,15.0,0.825481832027435,0.0,5.04042720794678,7.0,0.0,1.38199138641357,82.871,2.96799993515015,23.8065338134766,0.0,0.398696392774582,4.0,0.0,1.0,0.0,0.0,0.280769854784012,20.3282661437988,0.997903943061829,0.0,0.0,1.0,0.438257038593292,12.0,0.0,0.0,7.0,0.0,34.9688529968262,1.1477210521698,9.36696434020996,1.19445610046387,12.0,-0.33238160610199,0.0,1.0,1.2579607963562,0.0,0.466666668653488,57.65,337.885650634766,1.0,11.9973964691162,8.0,-749.646118164062,3.5683126449585,0.390420824289322,1.0,1.26726317405701,18.6125202178955,-53.9361114501953,0.587796866893768,25.0,0.0,11.7017269134521,0.0,11.3343372344971,921.090026855469,8.49458789825439,126.0,4.55375957489014,5.88709020614624,592.0,415.155212402344,0.0,12.6744508743286,4.77489423751831,921.079345703125,0.0,1.24473977088928,3.01083278656006,0.0463013797998428,37.0,0.0,26.2666912078857,36.4147338867188,2.14702105522156,5.0,0.875,0.0,14.0,0.0,3.0,0.728827059268951,5.23906326293945,2.28889989852905,0.0134987309575081,4.4864,0.0,0.0,3.0,254.441711425781,3.0,0.0852368548512459,0.0,0.0,2.0,0.00449957698583603,1770.0,21.301775147929,0.0,-564.51416015625,9.27392257121987,0.0,-40.616096496582,21.3017749786377,0.0,6.2823147647377,12.0,0.0464116781949997,9.27392292022705,114.174057006836,6.0,0.0607335232198238,6.28231477737427,13.8894453048706,7.33368825912476,44.9873085021973,0.0,0.0,5.64385604858398,0.0998041853308678,0.151617348194122,14.0,5.27263355255127,0.0,0.551304996013641,3.28975582122803,40.6767501831055,1.22314655780792,1.97649586200714,32.3541069030762,1.0,0.0483569167554379,1.22076666355133,0.0,51.8040962219238,4.80073833465576,26.0,0.569334506988525,0.0,52.85302734375,638.866821289062,0.25,5.57482481002808,0.319513887166977,43.4594535827637,1248.28393554688,0.0,1.75902152061462,7.23939561843872,0.188470810651779,1423.228515625,0.0,0.0,2.7923846244812,2.70717000961304,0.848382651805878,1912.31396484375,0.288675129413605,0.154303357005119,0.0,5.0,1889.39428710938,38.0,0.717530488967896,,126.0,150.372329711914,0.0,5.0,77.2695541381836,1575.09545898438,2.23000001907349,0.608220219612122,0.144337564706802,0.0,0.0,1670.72546386719,73.3261337280273,0.0,0.934381783008575,0.0,90.350845336914,0.448694974184036,0.0,0.0,-0.534161746501923,0.0,0.0,-0.995491921901703,0.0,0.903247237205505,0.151374712586403,0.020424934104085,-0.0716244131326675,0.268025726079941,0.105499461293221,0.0,2.0,-0.0931133553385735,0.0,0.0,0.0,26.0,6.59692144393921,3.0,1.0,1.0,312.628845214844,693.610412597656,26.0,27.4217834472656,362.62598991394,0.149744272232056,3.0,0.0,2.37599158287048,1.0,0.0,0.269230769230769,0.0,90.2190017700195,7.0,1.10227537155151,0.0
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,9.0,1.06904494762421,0.0,14.2036352157593,4.0,0.0,0.0,69.161,2.83200001716614,12.4579648971558,0.0,0.290195912122726,4.0,0.0,0.0,0.0,0.0,0.349796324968338,10.0040740966797,3.07163977622986,0.0,0.0,2.0,0.298185050487518,6.0,0.0,0.0,4.0,0.0,34.9720077514648,2.17047929763794,11.3947525024414,3.04640102386475,6.0,-0.316024452447891,0.0,2.0,4.23468828201294,0.0,0.444444447755814,52.6,338.971893310547,0.0,11.9985313415527,4.0,-562.352600097656,4.97729873657227,0.352269738912582,0.0,1.19008886814117,14.0330152511597,-60.5313339233398,0.550096690654755,18.0,0.0,8.36147880554199,0.0,7.36223173141479,270.079986572266,6.68921136856079,88.0,0.0,4.97691059112549,228.0,254.607208251953,0.0,0.0,3.45744776725769,422.391998291016,0.0,0.0,1.65980064868927,0.0681920647621155,33.0,0.0,13.9872417449951,18.8467597961426,0.983907520771027,6.0,0.800000011920929,0.0,8.0,0.0,0.0,0.775280058383942,6.29708814620972,2.50939989089966,0.0,3.8734,0.0,0.0,2.0,201.206634521484,2.0,0.323284298181534,0.0,0.0,0.0,0.0,555.0,16.0555555555556,0.0,-333.800750732422,6.43786982248521,0.0,-35.9301338195801,16.0555553436279,0.0,2.96296296296296,6.0,0.015625,6.43787002563477,127.794662475586,0.0,0.0864933356642723,2.96296286582947,12.1685667037964,5.90078020095825,33.5287590026855,0.0,0.0,5.16992521286011,0.128781631588936,0.2152950912714,12.0,4.50094985961914,0.0,0.428935587406158,3.74773645401001,51.9488906860352,0.711601853370667,2.35550689697266,27.7995014190674,2.0,0.0317510515451431,1.4594361782074,0.0,44.4912033081055,4.19927072525024,18.0,0.593032777309418,0.0,75.1672744750977,465.784423828125,0.111111111938953,7.08951711654663,0.230856388807297,89.1520309448242,1331.99060058594,0.0,0.0,10.8117322921753,0.179058328270912,1573.21215820312,0.0,0.0,1.46342706680298,3.79042077064514,0.78470492362976,2261.37133789062,0.0,0.0,0.0,4.0,2515.92846679688,24.0,0.635957181453705,52.5999984741211,88.0,52.0049476623535,0.0,4.0,-84.3647003173828,2003.64831542969,1.67999994754791,0.142857149243355,0.0,0.0,0.0,984.744567871094,25.9118671417236,0.0,0.691639840602875,0.0,79.3780975341797,0.571064412593842,0.0,0.0,-0.367120206356049,0.0,0.0,-0.94739282131195,0.0,0.887545466423035,0.0370370373129845,0.249956741929054,-0.101976864039898,0.190914839506149,-0.36782830953598,0.0,2.0,-0.00243185204453766,0.0,0.0,0.0,18.0,0.501171708106995,4.0,0.0,0.0,151.129516601562,250.723052978516,18.0,11.1870431900024,325.917991638184,0.189888775348663,0.0,0.0,1.60435700416565,4.0,0.0,0.222222222222222,0.0,71.3572006225586,4.0,0.849534332752228,0.142857149243355
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,7.0,0.0,0.0,1.31037068367004,4.0,0.0,0.0,42.9557,-0.794000029563904,8.32493495941162,0.0,0.391623675823212,0.0,0.0,0.0,0.0,1.0,0.269791930913925,6.26341390609741,6.35245656967163,0.0,0.0,1.0,0.107996515929699,6.0,0.0,0.0,2.0,0.0,15.9959192276001,0.466365814208984,8.69619464874268,0.444766581058502,6.0,-0.38659006357193,0.0,0.0,0.391290724277496,0.0,0.428571432828903,68.1,117.192115783691,1.0,11.8500003814697,5.0,-148.039611816406,4.74380397796631,0.314275920391083,1.0,1.16623306274414,8.26758480072021,-28.3170528411865,0.504817426204681,11.0,0.0,5.23638200759888,0.0,4.40548419952393,374.029998779297,3.509202003479,50.0,4.25141477584839,2.18823194503784,113.0,248.315643310547,0.0,8.42163562774658,1.62847018241882,313.677673339844,3.0,0.0,0.95981514453888,0.088081143796444,13.0,0.0,11.3652772903442,24.9821281433105,0.396574229001999,2.0,0.75,0.0,6.0,0.0,0.0,0.262047737836838,0.365178495645523,-0.604300022125244,0.0,-0.3325,0.0,0.0,0.0,42.8346252441406,0.0,0.0304290316998959,0.0,0.0,1.0,0.0,160.0,9.09090909090909,0.0,-54.1096267700195,4.13265306122449,0.0,-10.3501024246216,9.09090900421143,0.0,2.5,6.0,0.0277777779847383,4.13265323638916,117.549308776855,4.0,0.0284601077437401,2.5,6.06563568115234,3.40834450721741,24.1187229156494,0.0,0.0,4.45943164825439,0.159550964832306,0.321605503559113,7.0,2.3430323600769,0.0,0.67937171459198,1.50112199783325,12.9089260101318,0.858197093009949,0.832553684711456,11.8303689956665,0.0,0.0683491080999374,0.497930467128754,0.0,15.494553565979,1.49750399589539,11.0,0.210006877779961,2.0,15.0480194091797,247.958450317383,0.0,1.6887115240097,0.0772735103964806,9.32864665985107,525.560852050781,0.0,0.0,1.85322630405426,0.172405213117599,572.273376464844,0.0,0.0,0.6910440325737,0.0,0.678394496440887,705.799255371094,0.0,0.0,1.0,2.0,605.302551269531,22.0,0.117851130664349,66.4800033569336,50.0,28.3114185333252,0.0,2.0,131.123519897461,343.897613525391,2.00999999046326,0.0,0.0,0.0,1.0,461.71728515625,13.8861274719238,0.0,0.177816107869148,3.0,53.2991828918457,0.320628255605698,0.0,0.0,-0.0483549349009991,2.0,0.0,-0.40502455830574,0.0,0.902299582958221,0.0833333358168602,-0.0663744285702705,-0.0774731934070587,0.131445854902267,0.0383387245237827,0.0,0.0,0.0194758679717779,0.0,1.0,0.0,11.0,3.72242140769958,2.0,0.0,0.0,90.7612915039062,114.651626586914,11.0,9.1311616897583,142.09299659729,0.305978894233704,2.0,0.0,1.32825148105621,0.0,0.0,0.181818181818182,0.0,46.2379989624023,2.0,0.733269810676575,0.16666667163372
-InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,9.0,0.0,0.0,2.70160007476807,2.0,0.0,0.0,67.113,2.52900004386902,11.9093999862671,0.0,0.427259087562561,0.0,0.0,0.0,0.0,2.0,0.419944286346436,6.22194814682007,11.370062828064,0.0,0.0,2.0,0.105675525963306,12.0,0.0,0.0,4.0,0.0,15.9977884292603,0.569417059421539,10.1901960372925,0.771231472492218,12.0,-0.391415148973465,0.0,0.0,0.882834792137146,0.0,0.444444447755814,21.76,160.57633972168,1.0,11.9966831207275,10.0,-196.579528808594,4.78121376037598,0.141830086708069,1.0,1.43432605266571,11.5017890930176,-23.0298309326172,0.587122738361359,17.0,0.0,8.43265342712402,0.0,7.12720727920532,817.02001953125,5.5771541595459,88.0,15.2205934524536,4.51613330841064,264.0,339.590270996094,0.0,15.0520544052124,3.6579647064209,415.730560302734,0.0,0.0,2.20410180091858,0.0975507497787476,22.0,0.0,19.1368980407715,21.1866245269775,1.59567737579346,3.0,0.800000011920929,0.0,8.0,0.0,0.0,0.332278817892075,2.66799545288086,1.63339996337891,0.0,3.1312,0.0,0.0,2.0,80.3149185180664,0.0,0.0410666055977345,0.0,0.16666667163372,2.0,0.0,533.0,12.0554016620499,0.117851130664349,-98.322509765625,5.76,0.0,-11.5187520980835,12.055401802063,0.0,2.87970615243343,12.0,0.0839090570807457,5.76000022888184,44.9396476745605,9.0,0.067183643579483,3.26326751708984,9.50421237945557,5.82170724868774,37.3391036987305,0.0,0.0,5.08746290206909,0.380009144544601,0.0898493602871895,13.0,4.12853097915649,0.0,0.678954303264618,2.63228487968445,18.5489387512207,0.831184148788452,1.72765398025513,20.3283672332764,0.0,0.0423591323196888,1.16826987266541,0.0,23.3283672332764,1.52501964569092,19.0,0.582435548305511,0.0,24.1028366088867,455.226959228516,0.0,2.49691033363342,0.350567132234573,21.3283672332764,991.711364746094,0.0,0.0,3.47511506080627,0.0859557464718819,1143.8251953125,0.0,0.0,0.673540234565735,0.0,0.910150647163391,1430.64184570312,0.0,0.0,0.0,2.0,1411.93298339844,31.0,0.136082768440247,,88.0,85.2680206298828,0.0,2.0,179.013916015625,1191.47009277344,2.89000010490417,0.333333343267441,0.0,0.288675129413605,0.0,612.31005859375,40.6448364257812,0.20412415266037,0.332214176654816,0.0,44.2164535522461,0.321045696735382,0.0,0.0,-0.145065814256668,0.0,0.0,-0.393028080463409,0.0,0.593897759914398,0.268728733062744,-0.0858616009354591,-0.0460443198680878,0.273001730442047,0.0801350101828575,0.0,0.0,-0.00727491872385144,0.0,0.0,0.0,19.0,0.0162191540002823,1.0,1.0,0.0,169.851699829102,207.934539794922,19.0,10.5968418121338,212.162994384766,0.302229881286621,0.0,0.0,4.52568101882935,0.0,0.0,0.210526315789474,0.0,74.8595962524414,4.0,1.16177093982697,0.0
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,6.0,0.0,0.0,1.65096366405487,2.0,0.0,0.0,44.4134,1.76499998569489,7.16717004776001,0.0,0.49460580945015,0.0,0.0,0.0,0.0,0.0,0.125238165259361,4.78664255142212,7.69291973114014,0.0,0.0,1.0,0.255158215761185,6.0,0.0,0.0,1.0,0.0,15.9959201812744,0.607304692268372,8.2379035949707,0.487679213285446,6.0,-0.322605133056641,0.0,2.0,0.521502315998077,0.0,0.5,71.84,160.581619262695,0.0,11.8500003814697,5.0,-116.661514282227,3.59801554679871,0.250892519950867,0.0,1.13273441791534,8.43072128295898,-19.0913543701172,0.512890458106995,11.0,0.0,5.10906076431274,0.0,4.7717170715332,251.039993286133,3.58154726028442,52.0,1.65096366405487,2.19468545913696,99.0,208.203063964844,0.0,5.85380077362061,1.74405467510223,151.258178710938,1.0,0.0,0.978095650672913,0.0126997334882617,14.0,0.0,9.34165573120117,13.0185766220093,0.336287319660187,3.0,1.0,0.0,5.0,1.0,0.0,0.33947429060936,0.023870250210166,-0.154499992728233,0.0,2.0086,0.0,0.0,0.0,59.220043182373,0.0,0.0605351217091084,0.0,0.0,1.0,0.0,152.0,9.09090909090909,0.0,-43.0229797363281,3.6,0.0,-7.04059886932373,9.09090900421143,0.0,2.21453287197232,6.0,0.0240562614053488,3.59999990463257,18.4961261749268,3.0,0.0487034358084202,2.21453285217285,6.07311105728149,3.11546421051025,21.4583435058594,0.0,0.0,4.45943164825439,0.319443583488464,0.0501542687416077,10.0,2.29800081253052,0.0,0.564565360546112,1.47363948822021,13.2689142227173,0.410153090953827,0.74143785238266,12.439302444458,0.0,0.0353012941777706,0.479971617460251,0.0,17.1033935546875,2.12630128860474,11.0,0.19537553191185,0.0,16.159294128418,350.28857421875,0.0,2.02068448066711,0.0402412042021751,10.0207262039185,491.833587646484,0.0,1.14471423625946,2.72215032577515,0.176108047366142,544.82275390625,0.0,0.0,0.971404492855072,1.5,0.949845731258392,703.052307128906,0.0,0.0,0.0,3.0,592.896484375,19.0,0.333333343267441,60.1599998474121,52.0,19.7678031921387,0.0,1.0,47.6214408874512,282.961791992188,1.78999996185303,0.0,0.0,0.0,1.0,267.919708251953,11.6031284332275,0.0,0.0742227435112,1.0,32.1099319458008,0.435434639453888,0.0,0.0,-0.00237060966901481,0.0,1.0,-0.316340446472168,0.0,0.546959459781647,0.0680413842201233,-0.00794222764670849,-0.0517682917416096,0.175366476178169,-0.027372021228075,0.0,1.0,-0.0208770800381899,0.0,0.0,0.0,11.0,1.15751731395721,1.0,0.0,0.0,76.7821044921875,55.7817039489746,11.0,4.8010516166687,144.088996887207,0.415920585393906,0.0,0.0,2.28950643539429,0.0,0.0,0.0909090909090909,0.25,12.6099996566772,1.0,0.0910211503505707,0.5
-InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,11.0,0.721124768257141,0.0,2.80396580696106,10.0,0.0,0.0,90.838,3.35899996757507,19.9273719787598,0.0,0.564133405685425,1.0,0.0,0.0,0.0,3.0,0.410527527332306,15.5820932388306,1.75970757007599,0.0,0.0,0.0,0.350211441516876,6.0,0.0,0.0,7.0,0.0,34.9688529968262,4.10390710830688,11.9983425140381,5.87103366851807,6.0,-0.322591662406921,0.0,1.0,5.09421539306641,0.0,0.454545468091965,120.8,239.497161865234,0.0,11.8500003814697,6.0,-401.368408203125,4.913902759552,0.336458146572113,0.0,1.60329926013947,15.4578189849854,-36.274227142334,0.628638327121735,21.0,0.0,9.98731231689453,1.0,9.06833457946777,949.090026855469,7.04712724685669,106.0,3.45315456390381,6.02696800231934,366.0,391.791595458984,0.0,7.79088926315308,4.14009380340576,656.595520019531,0.0,0.0,3.02871799468994,0.0699424371123314,31.0,0.0,31.8441047668457,20.1676826477051,1.9922411441803,3.0,0.833333313465118,0.0,10.0,0.0,0.0,2.61967253684998,8.20249557495117,2.86400008201599,0.335410207509995,4.8867,0.0,0.0,3.0,151.191864013672,0.0,0.0512124449014664,0.0,0.0,4.0,0.0,959.0,17.3553719008264,0.0,-253.379364013672,7.51300728407908,0.0228217728435993,-22.8995113372803,17.3553714752197,1.0,4.2603550295858,10.0,0.0758629590272903,7.51300716400146,98.2484130859375,3.0,0.125403538346291,4.26035499572754,14.8586015701294,10.9201641082764,47.0398941040039,0.0,0.0,5.39231729507446,0.14811335504055,0.155631497502327,10.0,10.6649732589722,0.0,0.620621860027313,8.13221454620361,50.0765380859375,1.04008746147156,6.14553833007812,44.4209365844727,1.0,0.0319468416273594,3.69557547569275,0.0,62.4234161376953,3.61860227584839,22.0,2.51648759841919,0.0,55.4103469848633,533.040344238281,0.16666667163372,5.91107654571533,1.58754360675812,56.2199554443359,1462.62158203125,0.0,2.38558793067932,6.66923236846924,0.20893207192421,1690.9580078125,1.0,0.0,1.88998627662659,1.01104032993317,0.844368517398834,2323.966796875,0.176776692271233,0.0,0.0,5.0,2239.22631835938,36.0,0.219821989536285,,106.0,155.850036621094,1.0,7.0,152.294418334961,1893.27038574219,1.78999996185303,0.721124768257141,0.0,0.0,0.0,1057.9638671875,71.8222579956055,0.0,0.636767864227295,0.0,56.4419097900391,0.379378169775009,0.078567422926426,0.0,-0.528520226478577,0.0,0.0,-0.635792076587677,0.0,0.803568422794342,0.313275456428528,0.441799938678741,-0.0574605911970139,0.550597846508026,-0.365675359964371,0.0,2.0,0.293337136507034,0.0,0.0,0.0,22.0,1.34040892124176,4.0,1.0,0.0,247.333618164062,414.501373291016,22.0,12.7316312789917,352.695997238159,0.191894248127937,2.0,0.0,2.95150971412659,1.0,0.0,0.318181818181818,0.0,92.7779998779297,7.0,1.39376890659332,0.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,7.0,0.577350258827209,0.0,1.31037068367004,4.0,0.0,0.0,39.4463,0.58899998664856,9.0888900756836,0.0,0.433418482542038,0.0,0.0,0.0,0.0,0.0,0.266279578208923,7.41128158569336,11.4335708618164,0.0,0.0,1.0,0.292985409498215,6.0,0.0,0.0,2.0,0.0,15.9969205856323,0.340111911296844,8.27031898498535,0.332247048616409,6.0,-0.360448181629181,0.0,1.0,0.298439592123032,0.0,0.428571432828903,46.53,129.827178955078,0.0,11.8500003814697,5.0,-141.600921630859,4.37141132354736,0.361566573381424,0.0,1.24722731113434,8.26758480072021,-26.9386653900146,0.547529220581055,11.0,0.0,5.23638200759888,0.0,4.40548419952393,251.029998779297,3.509202003479,50.0,3.30192732810974,2.18823194503784,113.0,222.258880615234,0.0,7.06555128097534,1.62847018241882,242.4150390625,1.0,0.0,0.95981514453888,0.0144495498389006,13.0,0.0,11.6196556091309,17.9340553283691,0.396574229001999,2.0,0.75,0.0,6.0,0.0,0.0,0.199535593390465,0.430204808712006,0.655900001525879,0.0,1.1788,0.0,0.0,1.0,45.7103385925293,1.0,0.0138888889923692,0.0,0.0,0.0,0.0,160.0,9.09090909090909,0.0,-49.8557090759277,4.13265306122449,0.0,-9.48472881317139,9.09090900421143,0.0,2.5,6.0,0.0277777779847383,4.13265323638916,108.681968688965,4.0,0.0263114888221025,2.5,6.07311105728149,3.1114706993103,21.8203449249268,0.0,0.0,4.45943164825439,0.170128360390663,0.30868011713028,10.0,2.03845572471619,0.0,0.631262958049774,1.28840231895447,13.3234071731567,0.688510775566101,0.715364038944244,12.3283681869507,1.0,0.0509365685284138,0.431162893772125,0.0,16.1028366088867,1.49750399589539,11.0,0.156356409192085,1.0,15.3246440887451,243.404083251953,0.0,1.6887115240097,0.0575368292629719,9.66045951843262,464.519683837891,0.0,0.894427180290222,1.85322630405426,0.268591731786728,506.556884765625,0.0,0.0,0.6910440325737,0.908560276031494,0.69131988286972,627.177734375,0.0,0.0,1.0,3.0,531.515747070312,19.0,0.117851130664349,46.5299987792969,50.0,23.230224609375,0.0,3.0,92.4317016601562,294.945861816406,2.00999999046326,0.0,0.0,0.0,0.0,384.015960693359,12.6363010406494,0.0,0.335326611995697,1.0,44.8727226257324,0.368737071752548,0.0,0.0,-0.215966641902924,1.0,0.0,-0.402177006006241,0.0,0.910967469215393,0.0833333358168602,0.0962759256362915,-0.0765115991234779,0.131445854902267,-0.022533169016242,0.0,1.0,-0.00159477663692087,0.0,0.0,0.0,11.0,1.82451915740967,2.0,0.0,0.0,78.2542495727539,85.350959777832,11.0,6.31433057785034,144.08499622345,0.330432623624802,0.0,0.0,1.54627788066864,0.0,0.0,0.181818181818182,0.0,43.3296012878418,2.0,0.131330370903015,0.16666667163372
-InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,10.0,0.825481832027435,0.0,3.41702961921692,10.0,0.0,0.0,92.0302,4.35500001907349,16.0273857116699,0.0,0.495097041130066,0.0,0.0,0.0,0.0,1.0,0.424974024295807,8.32878398895264,0.0297440364956856,0.0,0.0,1.0,0.295900702476501,6.0,0.0,1.0,9.0,0.0,31.9720726013184,2.24464058876038,10.7660388946533,4.13768196105957,6.0,-0.317920565605164,0.0,1.0,3.68111062049866,0.0,0.5,98.69,117.586227416992,2.0,11.8900003433228,5.0,-214.628051757812,4.95711231231689,0.139744639396667,2.0,1.49911999702454,16.75071144104,-12.13352394104,0.579048931598663,22.0,0.0,10.2706747055054,1.0,9.67797946929932,1654.06994628906,6.0515513420105,104.0,3.81983685493469,5.66686630249023,336.0,497.555114746094,0.0,7.22433853149414,3.40310454368591,908.178466796875,1.0,0.0,2.4150538444519,0.146422564983368,30.0,0.0,39.9429664611816,18.7140426635742,1.39842414855957,2.0,1.0,0.0,9.0,0.0,0.0,1.75362348556519,1.91462564468384,1.38370001316071,0.136930644512177,4.5402,0.0,0.0,3.0,72.3321533203125,1.0,0.0290384758263826,0.0,0.0,6.0,0.0,1066.0,20.0454545454545,0.0,-132.026580810547,9.33333333333333,0.0,-7.46383190155029,20.0454540252686,0.0,6.97887970615243,6.0,0.0277777779847383,9.33333301544189,29.908239364624,4.0,0.0252291187644005,6.97887992858887,15.370587348938,9.9287166595459,53.2410316467285,0.0,0.0,5.45943164825439,0.333917915821075,0.0486201122403145,14.0,8.37661075592041,0.0,0.808846831321716,5.10747289657593,37.2360305786133,1.47637367248535,4.45813608169556,36.5895004272461,1.0,0.0304223448038101,1.91632831096649,0.0,47.2756652832031,3.07492995262146,22.0,1.23023462295532,0.0,47.2210273742676,585.233093261719,1.52814209461212,5.92168998718262,0.597000598907471,54.7822265625,1243.42431640625,0.0,4.10280513763428,6.69739866256714,0.162064149975777,1390.78112792969,0.0,0.0,2.28172492980957,5.73078727722168,0.951379895210266,1835.68225097656,0.176776692271233,0.0,0.0,6.0,1875.07995605469,46.0,0.164266422390938,98.6900024414062,104.0,197.312454223633,1.0,6.0,379.968872070312,1948.64868164062,2.33999991416931,0.825481832027435,0.0,0.0,0.0,1122.80651855469,76.6795196533203,0.0,0.571277439594269,1.0,30.8475666046143,0.191153198480606,0.0,0.0,-0.418965280056,1.0,0.0,-0.348908513784409,0.0,0.650916397571564,0.0833333358168602,0.287029683589935,-0.0197247732430696,0.107038088142872,-0.253193527460098,0.0,5.0,0.173102453351021,0.0,0.0,0.0,22.0,0.0305801928043365,4.0,0.0,0.0,306.066711425781,558.658081054688,22.0,11.5117807388306,321.208995819092,0.174070820212364,2.0,0.0,5.35183143615723,0.0,0.0,0.409090909090909,0.0,95.885597229004,9.0,2.3467710018158,0.0
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,8.0,0.5,0.0,4.61053943634033,6.0,0.0,0.0,65.544,0.416999995708466,14.8821601867676,0.0,0.481672525405884,0.0,0.0,0.0,0.0,0.0,0.338601529598236,9.32188892364502,0.937511682510376,0.0,0.0,1.0,0.346005856990814,6.0,0.0,0.0,4.0,0.0,15.9959239959717,1.23545789718628,9.12314510345459,0.925720572471619,6.0,-0.291318774223328,0.0,1.0,1.13728260993958,0.0,0.5,58.56,103.098930358887,0.0,11.9934053421021,1.0,-149.955017089844,4.56618022918701,0.219785064458847,0.0,1.37154626846313,13.1627721786499,-14.0042858123779,0.551272213459015,17.0,0.0,7.82427501678467,0.0,7.52898454666138,953.059997558594,5.67658662796021,82.0,0.0,3.46146535873413,209.0,412.752380371094,0.16666667163372,0.0,2.94857883453369,600.3388671875,0.0,0.0,1.95408260822296,0.0527388453483582,25.0,0.0,29.151725769043,17.1607284545898,1.06658256053925,4.0,1.0,0.0,7.0,0.0,0.0,0.811649680137634,0.43877375125885,0.662400007247925,0.0,1.2198,0.0,0.0,1.0,53.1837196350098,1.0,0.160712629556656,0.0,0.0,2.0,0.0,518.0,15.0588235294118,0.0,-77.3544921875,6.25,0.0,-7.22412919998169,15.0588235855103,0.0,4.0,6.0,0.0125000001862645,6.25,61.6031074523926,0.0,0.0356932729482651,4.0,11.1053504943848,5.2428674697876,37.3662757873535,0.0,0.0,5.08746290206909,0.320881068706512,0.119420275092125,11.0,4.19599342346191,0.0,0.800138294696808,2.28188681602478,19.9888896942139,1.16378271579742,1.06164133548737,19.6581287384033,1.0,0.0332668125629425,0.74420577287674,0.0,28.3454780578613,3.73761868476868,17.0,0.418345719575882,0.0,29.6509590148926,454.248229980469,2.81798768043518,3.65201091766357,0.165921494364738,23.3493118286133,904.244812011719,0.5,0.0,5.61052131652832,0.237855464220047,1007.97808837891,2.0,1.27788615226746,1.66385459899902,8.7578649520874,0.880579710006714,1356.84362792969,0.0,0.0,0.0,6.0,1355.66052246094,35.0,0.63467675447464,,82.0,105.401466369629,0.0,6.0,309.653472900391,1087.04895019531,2.00999999046326,0.0,0.0,0.0,0.0,750.293884277344,55.5802955627441,0.0,0.538541257381439,0.0,31.1650142669678,0.199861720204353,0.0,0.0,-0.533352255821228,0.0,0.0,-0.290694266557693,0.0,0.815820693969727,0.0555555559694767,0.569532632827759,-0.0271479114890099,0.182469829916954,-0.482667744159698,0.0,6.0,0.33500662446022,0.0,0.0,0.0,17.0,0.314169824123383,5.0,1.0,2.0,212.918869018555,309.685577392578,17.0,8.85238456726074,220.146995544434,0.171136468648911,0.0,0.0,4.77540349960327,0.0,0.0,0.235294117647059,0.0,65.9386978149414,4.0,0.784867942333221,0.0
-InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,24.0,2.21305155754089,0.0,4.32963848114014,23.0,0.0,0.0,118.2654,7.50799989700317,24.338716506958,0.0,0.499822974205017,0.0,0.0,0.0,0.0,18.0,0.509991407394409,17.3614826202393,5.20346593856812,2.0,0.0,0.0,0.26165434718132,0.0,0.0,0.0,20.0,0.0,16.0008087158203,0.792209148406982,8.3305311203003,0.89466255903244,0.0,-0.410305976867676,0.0,1.0,0.784355700016022,0.0,0.5,96.22,152.146270751953,4.0,11.996132850647,0.0,-451.295257568359,4.39956474304199,0.284995824098587,20.0,1.48929464817047,22.0288867950439,-42.9961318969727,0.479480236768723,30.0,0.0,14.55774974823,0.0,11.4758338928223,4906.06005859375,8.67444324493408,130.0,28.676248550415,5.97578382492065,1119.0,620.383972167969,0.0,9.97117710113525,3.97343325614929,1840.17883300781,3.0,0.0,2.51323699951172,0.0386498533189297,34.0,0.0,55.077522277832,27.5941715240479,1.58533012866974,0.0,1.0,0.0,23.0,0.0,0.0,0.434377789497375,36.4622764587402,-6.03840017318726,0.0,4.27260000000001,0.0,0.0,2.0,117.53759765625,1.0,0.0723477751016617,0.0,0.0,3.0,0.0,3915.0,28.0333333333333,0.0,-348.639221191406,18.56,0.0555555559694767,-33.2158126831055,28.033332824707,0.0,13.9171597633136,0.0,0.0817654132843018,18.5599994659424,162.775131225586,0.0,0.0768247172236443,13.9171600341797,19.1037082672119,12.3730545043945,77.724479675293,0.0,0.0,5.90689039230347,0.248022362589836,0.210703894495964,3.0,8.80599689483643,0.0,0.803054630756378,5.9690318107605,34.6468124389648,2.38201522827148,3.95050001144409,32.6567344665527,1.0,0.0357192121446133,2.46282744407654,0.0,39.7595710754395,2.53502583503723,30.0,1.52827513217926,3.0,40.8611717224121,609.755126953125,0.0,3.32755064964294,0.962372779846191,34.5377655029297,1491.71130371094,0.0,2.33638644218445,3.77308320999146,0.0881723538041115,1560.8828125,0.0,0.0,1.08861255645752,0.244005858898163,0.789296090602875,1762.59350585938,0.0,0.0,0.0,6.0,1634.27465820312,76.0,0.310875236988068,,130.0,249.739624023438,0.0,6.0,468.237701416016,1468.12524414062,3.44000005722046,0.25,0.0,0.0,0.0,2291.47412109375,126.813636779785,0.0,0.743053436279297,3.0,70.5903015136719,0.196945384144783,0.096225045621395,0.0,-0.245461076498032,3.0,0.0,-0.58417809009552,0.0,0.935328483581543,0.248005643486977,-0.271552234888077,-0.0556562431156635,0.302175432443619,0.193350970745087,0.0,1.0,-0.0558077432215214,16.0,3.0,0.0,30.0,0.346612691879272,6.0,1.0,0.0,479.265380859375,1421.59387207031,30.0,21.3173332214355,384.257989883423,0.13060274720192,18.0,0.0,6.03654623031616,0.0,0.0,0.666666666666667,0.0,92.7425003051758,20.0,0.940687894821167,1.18558597564697
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,5.0,0.0,0.0,0.5,2.0,0.0,0.0,36.767,0.834999978542328,6.1987509727478,1.0,0.488535165786743,0.0,0.0,0.0,0.0,0.0,0.205306932330132,3.71914076805115,2.16210627555847,0.0,0.0,0.0,0.23879100382328,5.0,0.0,0.0,1.0,0.0,15.9959201812744,0.681834280490875,8.0243616104126,0.65086829662323,5.0,-0.293507546186447,0.0,2.0,0.472391486167908,0.0,0.400000005960464,63.64,110.616600036621,0.0,11.993597984314,0.0,-92.2054901123047,3.56071877479553,0.199986681342125,0.0,1.16471445560455,7.72361469268799,-15.1885480880737,0.470872312784195,10.0,0.0,4.6258978843689,0.0,4.32162237167358,234.050003051758,3.38456106185913,48.0,0.0,2.34356737136841,75.0,216.015258789062,0.5,1.41421353816986,1.16404354572296,180.0615234375,1.0,0.0,0.566452920436859,0.0334812104701996,12.0,0.0,12.641655921936,12.4662160873413,0.111111111938953,2.0,0.666666686534882,0.0,4.0,1.0,0.0,0.306806236505508,0.0070728100836277,0.0841000005602837,0.0,1.1599,0.0,0.0,0.0,36.1309051513672,3.0,0.0884900167584419,0.0,0.0,1.0,0.0,112.0,8.1,0.0,-30.1172504425049,2.93877551020408,0.0288675129413605,-4.96106338500977,8.10000038146973,0.0,1.55017301038062,5.0,0.0706449747085571,2.93877553939819,21.0533828735352,1.0,0.0652283281087875,1.55017304420471,5.73548746109009,2.7536633014679,19.0383434295654,0.0,1.0,4.32192802429199,0.366536527872086,0.0644560009241104,8.0,1.97973811626434,0.0,0.661341667175293,1.38297247886658,12.6289024353027,0.551267504692078,0.65975022315979,12.1040439605713,0.0,0.0381659530103207,0.252809941768646,0.0,16.9895553588867,2.12537145614624,10.0,0.0864295363426208,0.0,14.62965965271,305.578460693359,0.333333343267441,2.80400538444519,0.0105409258976579,9.60148525238037,393.573913574219,0.0,0.666666686534882,2.82290863990784,0.249167785048485,440.985931396484,0.0,0.81649661064148,0.897568464279175,2.14913988113403,0.935544013977051,589.127807617188,0.0,0.0,0.0,3.0,414.143920898438,18.0,0.350732952356339,63.6399993896484,48.0,17.6460781097412,0.0,2.0,105.398658752441,175.712432861328,1.46000003814697,0.0,0.0,0.0,0.0,272.267028808594,9.6935691833496,0.0,0.240893259644508,0.0,27.654764175415,0.338658332824707,0.096225045621395,0.0,-0.136895745992661,0.0,1.0,-0.282291799783707,0.0,0.815289437770844,0.248005643486977,-0.0305178519338369,-0.0465005114674568,0.318447262048721,0.0779091194272041,0.0,2.0,-0.0146015724167228,0.0,0.0,0.0,10.0,1.59854209423065,2.0,1.0,0.0,70.5574645996094,58.8138313293457,10.0,4.07186317443848,134.073997497559,0.382344335317612,0.0,0.0,2.27206873893738,0.0,0.0,0.1,0.0,55.7243003845215,1.0,0.207541689276695,0.5
-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%29,7.0,0.0,0.0,4.94145393371582,4.0,0.0,0.0,57.6008,1.00399994850159,8.7666711807251,0.0,0.44183474779129,1.0,0.0,0.0,0.0,1.0,0.480353593826294,5.68037223815918,4.67817163467407,0.0,0.0,0.0,0.303265899419785,0.0,0.0,1.0,2.0,0.0,78.9183349609375,2.21879625320435,11.0551624298096,2.41852307319641,0.0,-0.364678919315338,0.0,1.0,3.20628142356873,0.0,0.428571432828903,55.12,129.4970703125,4.0,11.9886016845703,0.0,-187.401733398438,5.59820222854614,0.235963150858879,4.0,1.47876119613647,10.8783149719238,-24.1324138641357,0.556572794914246,14.0,0.0,6.48526954650879,0.0,5.87138605117798,779.049987792969,5.03568744659424,68.0,0.0,3.69638276100159,142.0,286.647155761719,0.0,1.76976454257965,2.23277378082275,414.821533203125,2.0,0.0,1.25990116596222,0.167471885681152,23.0,1.0,23.4725189208984,14.1728572845459,0.475017875432968,0.0,0.75,0.0,6.0,0.0,0.0,0.86154294013977,0.0901800915598869,-0.300300002098083,0.0,1.9908,0.0,0.0,0.0,53.8894577026367,1.0,0.310364365577698,0.0,0.0,3.0,0.0,280.0,12.0714285714286,0.0,-77.9861450195312,4.68,0.0,-10.0425653457642,12.0714282989502,0.0,2.34319526627219,6.0,0.0215165745466948,4.67999982833862,69.6056518554688,0.0,0.0946034938097,2.34319519996643,10.2831439971924,5.80563545227051,34.0294799804688,0.0,0.0,4.80735492706299,0.184577241539955,0.1672632843256,3.0,4.720055103302,0.0,0.688816845417023,3.85517859458923,59.5270042419434,0.996821522712708,1.92071497440338,21.1477851867676,1.0,0.0340575613081455,1.31177186965942,0.0,34.4887542724609,3.13647961616516,14.0,0.671682357788086,1.0,52.6884498596191,346.53857421875,0.598408460617065,4.97374963760376,0.289488881826401,34.456485748291,965.32421875,0.0,1.31037068367004,6.69922828674316,0.157146871089935,1099.42736816406,1.0,0.5,1.20311808586121,4.97323322296143,0.832736730575562,1504.51257324219,0.0,0.0,1.0,3.0,1525.52685546875,31.0,0.468478739261627,52.5699996948242,68.0,42.1684799194336,0.0,4.0,157.150085449219,1074.53637695312,1.89999997615814,0.0,0.0,0.0,0.0,602.223266601562,19.9070148468018,0.0,0.38096958398819,1.0,38.3052711486816,0.311183154582977,0.0,0.0,-0.254723221063614,1.0,0.0,-0.450328797101974,0.0,0.786262989044189,0.0453609228134155,0.146929457783699,-0.0579905062913895,0.207632824778557,-0.106204174458981,0.0,3.0,0.000318187871016562,1.0,0.0,0.0,14.0,0.533742189407349,4.0,1.0,0.0,119.286560058594,172.625579833984,14.0,5.89795303344727,248.014995574951,0.251945078372955,4.0,0.0,1.61812794208527,0.0,0.0,0.142857142857143,0.0,56.019401550293,2.0,1.46817100048065,0.25
-InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,15.0,0.534522473812103,0.0,8.14021778106689,6.0,0.0,4.57377290725708,130.392,6.21500015258789,23.9338893890381,0.0,0.414307802915573,4.0,0.0,2.0,0.0,0.0,0.369109570980072,19.3241176605225,2.01487588882446,1.0,0.0,1.0,0.270697295665741,12.0,2.0,0.0,8.0,1.0,78.92138671875,13.1485500335693,16.5639305114746,14.1789312362671,12.0,-0.310035556554794,1.0,1.0,19.6157245635986,0.0,0.466666668653488,59.32,408.257965087891,4.0,11.9988307952881,11.0,-852.939147949219,4.6139087677002,0.355546712875366,2.0,1.29238557815552,22.1040840148926,-53.7463645935059,0.508968234062195,30.0,0.0,14.0518970489502,0.0,13.9413976669312,1731.07995605469,10.4274559020996,160.0,12.5511426925659,8.20736503601074,736.0,309.884429931641,0.0,16.7375469207764,6.45544815063477,647.415588378906,0.0,2.1670241355896,3.700514793396,0.0685950964689255,45.0,4.0,31.3809337615967,16.9185371398926,2.50380349159241,3.0,0.875,0.0,14.0,0.0,0.0,8.88493728637695,27.2818183898926,5.22319984436035,2.35346102714539,7.46098,0.0,1.0,2.0,293.187377929688,1.0,4.09521913528442,0.0,0.16666667163372,3.0,2.57581686973572,2661.0,24.638671875,0.512891709804535,-612.531799316406,9.86805555555556,0.407229274511337,-38.5975456237793,24.638671875,0.0,5.50676378772112,12.0,1.22729647159576,9.86805534362793,107.092529296875,9.0,2.62538146972656,5.88000011444092,22.5333557128906,12.4864091873169,67.0950698852539,0.0,0.0,5.90689039230347,0.124009266495705,0.14912436902523,13.0,15.6332731246948,0.0,0.431508332490921,9.6961727142334,205.715759277344,0.901514232158661,5.17225170135498,56.4373474121094,1.0,0.0235587488859892,4.03642845153809,1.0,206.635040283203,6.02672100067139,32.0,1.77733945846558,0.0,207.410308837891,611.049865722656,0.5,8.49162292480469,0.699114620685577,100.689826965332,2653.10034179688,0.0,2.15254831314087,12.0387439727783,0.127829790115356,3128.6650390625,0.0,0.0,3.61310958862305,3.86416602134705,0.850875616073608,4120.80810546875,0.455341815948486,2.0,0.0,4.0,3906.07202148438,49.0,0.89193731546402,59.3199996948242,160.0,212.047912597656,0.0,4.0,-98.37353515625,3631.95825195312,3.0,0.200000002980232,0.277777791023254,0.16666667163372,0.0,1500.35473632812,93.952507019043,0.52578341960907,0.624286234378815,0.0,70.6649017333984,0.568491637706757,0.440455734729767,0.333333343267441,-0.28435018658638,0.0,0.0,-1.1877019405365,0.0,0.820843458175659,1.27550840377808,-0.0436582155525684,-0.0748408138751984,1.82885372638702,0.150785148143768,0.0,2.0,-0.242783635854721,3.0,0.0,0.0,32.0,0.337686240673065,3.0,0.0,0.0,222.541168212891,464.936584472656,32.0,12.1499195098877,645.861989021301,0.148322567343712,2.0,0.0,2.96802401542664,0.0,0.0,0.25,0.0,138.95979309082,8.0,1.64174735546112,0.0
-InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,10.0,0.0,0.0,0.793700516223907,4.0,1.0,0.0,59.2281,2.48499989509583,10.3076791763306,0.0,0.473301202058792,1.0,0.0,0.0,0.0,3.0,0.405356854200363,6.6598744392395,4.86157846450806,0.0,0.0,1.0,,6.0,0.0,1.0,4.0,0.0,,0.730402410030365,,0.86939126253128,6.0,,0.0,2.0,0.892299115657806,0.0,0.5,86.34,245.36930847168,0.0,,2.0,-309.481414794922,,0.234581008553505,0.0,1.35662925243378,12.2507123947144,-31.3185882568359,0.477971255779266,17.0,0.0,8.14786720275879,0.0,7.44221210479736,512.080017089844,5.36216163635254,84.0,5.35114765167236,4.33270406723022,273.0,280.527801513672,0.333333343267441,7.33870029449463,3.32797622680664,353.826416015625,1.0,0.0,1.95979905128479,0.0846774876117706,20.0,0.0,16.5680694580078,22.049919128418,1.30622267723083,2.0,1.0,0.0,9.0,1.0,0.0,0.463307350873947,0.0295152403414249,-0.171800002455711,0.0,0.5846,0.0,0.0,0.0,129.039001464844,2.0,0.025000000372529,2.0,0.0,3.0,0.0,559.0,13.4320987654321,0.0,-162.755386352539,6.25,0.0500000007450581,-16.4703540802002,13.4320983886719,0.0,4.0,6.0,0.0818719118833542,6.25,47.3889617919922,3.0,0.0861476957798004,4.0,9.59261512756348,5.33631658554077,31.7919292449951,0.0,0.0,5.08746290206909,0.269214510917664,0.0901107117533684,7.0,3.87221574783325,0.0,0.533427178859711,2.50796556472778,28.0616321563721,0.672805428504944,1.65632140636444,22.748140335083,1.0,0.0419281981885433,1.06995296478271,0.0,32.3524856567383,1.95003366470337,18.0,0.524088442325592,0.0,26.6171169281006,478.508148193359,0.0,2.80908989906311,0.290251314640045,23.5227012634277,928.491516113281,0.721124768257141,0.0,3.54708576202393,0.138632729649544,1056.43591308594,1.0,2.27559351921082,1.23438096046448,0.0,0.909889280796051,1387.79858398438,0.0,0.0,0.0,6.0,1162.41748046875,27.0,0.0833333358168602,,84.0,53.1544189453125,0.0,4.0,35.1584892272949,957.51806640625,1.57000005245209,0.0,0.0,0.0,0.0,663.307861328125,26.7160015106201,0.0,0.336277455091476,1.0,53.3685073852539,0.466572850942612,0.117851130664349,0.0,-0.253738969564438,1.0,1.0,-0.588482856750488,0.0,0.635951399803162,0.25,0.141891732811928,-0.0595526918768883,0.297409504652023,-0.153930246829987,0.0,0.0,0.237328395247459,0.0,0.0,0.0,18.0,0.549336314201355,4.0,2.0,1.0,147.528762817383,186.076293945312,18.0,11.5959882736206,245.584995269775,0.205817252397537,0.0,0.0,2.77497673034668,1.0,0.0,0.222222222222222,0.0,34.1375007629395,4.0,0.872828364372253,0.5
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,6.0,0.0,0.0,0.0,0.0,0.0,5.41988611221313,92.452,5.97900009155273,6.72227001190186,0.0,0.395254999399185,11.0,0.0,9.0,0.0,0.0,0.374512135982513,2.9576621055603,5.79819583892822,1.0,0.0,0.0,0.226789236068726,0.0,8.0,0.0,0.0,0.0,34.9789161682129,21.6349868774414,17.1881408691406,46.4662895202637,0.0,-0.189911141991615,0.0,0.0,95.3409118652344,0.0,0.5,0.0,556.673461914062,1.0,11.9985313415527,0.0,-919.456420898438,9.5758123397827,0.0799847394227982,2.0,1.17986857891083,16.0773506164551,-83.3991088867188,0.410101443529129,21.0,0.0,9.1160249710083,0.0,11.7900638580322,256.109985351562,13.9834394454956,164.0,0.0,12.7873115539551,218.0,96.131980895996,0.0,0.0,11.3360023498535,158.780990600586,0.0,0.0,8.92353630065918,0.246168226003647,70.0,0.0,5.71320676803589,13.0719757080078,6.01158380508423,0.0,1.0,0.0,5.0,0.0,0.0,5.49936676025391,28.6899490356445,5.35629987716675,0.850397050380707,5.8616,0.0,0.0,0.0,363.399475097656,0.0,7.32742929458618,0.0,0.0,0.0,3.20014452934265,612.0,13.44,0.134668782353401,-600.226135253906,2.22222222222222,0.937809228897095,-54.4433898925781,13.4399995803833,0.0,0.473372781065089,0.0,3.85983943939209,2.22222232818604,12.7996015548706,0.0,12.4850835800171,0.473372787237167,17.550178527832,9.85243892669678,42.2467918395996,0.0,0.0,5.39231729507446,0.31385213136673,0.0196070689707994,0.0,13.0620403289795,0.0,0.147259771823883,15.9948968887329,105.840286254883,0.243228659033775,14.6378126144409,46.4691123962402,0.0,0.0200243052095175,13.1021499633789,0.0,125.025894165039,17.9416656494141,25.0,10.4271688461304,0.0,277.422973632812,640.005859375,0.0,37.7298583984375,7.06581735610962,257.476348876953,3737.89013671875,0.0,0.0,74.986930847168,0.136416077613831,5521.00732421875,0.0,0.0,4.779700756073,0.0,0.980392932891846,10761.94140625,0.716506361961365,0.0,0.0,0.0,11185.0244140625,22.0,5.76606512069702,0.0,164.0,31.6741523742676,0.0,0.0,-460.541473388672,5540.1494140625,1.35000002384186,0.0,2.41790843009949,0.0,0.0,1078.23742675781,14.6257524490356,0.134668782353401,0.537679433822632,0.0,96.471076965332,0.852740228176117,0.875347077846527,20.1674957275391,0.0640422403812408,0.0,0.0,-1.40846920013428,0.0,0.686536431312561,3.41489005088806,-0.113140396773815,-0.127754911780357,10.5035638809204,-0.516125321388245,0.0,0.0,0.098790593445301,0.0,0.0,0.0,25.0,0.0,0.0,0.0,0.0,62.7554817199707,103.653099060059,25.0,8.53345680236816,510.092987060547,0.097042717039585,0.0,0.0,2.10979866981506,11.0,0.0,0.0,0.0,88.0130996704102,0.0,1.65480923652649,0.0
-InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,11.0,0.0,0.0,0.333333343267441,9.0,0.0,0.0,79.75,2.69199991226196,18.4999694824219,0.0,0.43568941950798,0.0,0.0,0.0,0.0,3.0,0.311034440994263,12.9107847213745,0.193447321653366,0.0,0.0,0.0,0.295584261417389,6.0,0.0,2.0,7.0,0.0,31.9720726013184,1.77220225334167,9.58483791351318,2.76216554641724,6.0,-0.309645444154739,0.0,0.0,2.30330276489258,0.0,0.454545468091965,100.3,108.532592773438,1.0,11.8500003814697,6.0,-207.123458862305,4.98002481460571,0.273411065340042,0.0,1.31518471240997,14.4244394302368,-12.0736885070801,0.568460881710052,20.0,0.0,9.66594505310059,1.0,8.35203170776367,1301.07995605469,6.38686609268188,98.0,7.14792346954346,5.5659065246582,352.0,479.943450927734,0.0,5.09195375442505,3.55050802230835,915.923461914062,2.0,0.0,2.33011746406555,0.0434594601392746,26.0,0.0,35.9321403503418,24.0172481536865,1.62145793437958,1.0,0.833333313465118,0.0,10.0,0.0,0.0,1.1253889799118,5.56346559524536,2.35870003700256,0.111803397536278,3.5942,0.0,0.0,3.0,63.8688316345215,0.0,0.0263523142784834,0.0,0.0,4.0,0.0,876.0,16.3718820861678,0.0,-121.887199401855,7.85204081632653,0.0456435456871986,-7.10507678985596,16.3718814849854,0.0,4.76470588235294,11.0,0.0735306888818741,7.85204076766968,28.8371124267578,5.0,0.0750136449933052,4.76470565795898,13.3237657546997,9.11863040924072,46.6918601989746,0.0,0.0,5.32192802429199,0.25865912437439,0.0490030348300934,8.0,6.98641395568848,0.0,0.815570056438446,5.09321546554565,35.1815376281738,1.55643284320831,3.88431334495544,36.3778915405273,0.0,0.0408126190304756,1.76038193702698,0.0,46.0511436462402,2.63327765464783,21.0,1.07954955101013,0.0,41.8908805847168,559.638916015625,0.16666667163372,4.59542989730835,0.621914625167847,42.8579940795898,1106.587890625,0.5,2.46817970275879,4.79465436935425,0.154849767684937,1254.04626464844,1.0,1.41421353816986,1.46423423290253,0.63245552778244,0.950996935367584,1661.89782714844,0.176776692271233,0.0,0.0,6.0,1510.95178222656,40.0,0.0833333358168602,,98.0,144.179458618164,1.0,7.0,371.410858154297,1443.50720214844,1.89999997615814,1.5,0.0,0.0,0.0,1123.046875,76.0080413818359,0.0,0.564009070396423,0.0,36.0909385681152,0.184429928660393,0.117851130664349,0.0,-0.52638852596283,0.0,0.0,-0.351965844631195,0.0,0.807441234588623,0.253436774015427,0.47345107793808,-0.020516874268651,0.244929805397987,-0.378824293613434,0.0,2.0,0.213353931903839,0.0,0.0,0.0,21.0,0.238851577043533,6.0,1.0,0.0,282.435211181641,538.9990234375,21.0,14.1335754394531,297.190997123718,0.161730065941811,2.0,0.0,4.78518581390381,0.0,0.0,0.333333333333333,0.0,86.383903503418,7.0,0.803998708724976,0.0
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,6.0,0.0,0.0,9.1254653930664,2.0,0.0,0.0,55.912,2.40599989891052,6.87158155441284,0.0,0.488394886255264,4.0,0.0,0.0,0.0,0.0,0.404746919870377,3.97607922554016,13.900426864624,0.0,0.0,2.0,0.162714838981628,6.0,0.0,0.0,0.0,2.0,34.9720077514648,1.95765221118927,11.1184196472168,2.62753510475159,6.0,-0.257101595401764,0.0,0.0,3.17249298095703,0.0,0.333333343267441,47.58,357.925445556641,0.0,11.9985437393188,4.0,-364.748443603516,4.90178108215332,0.183969885110855,0.0,1.37211358547211,10.8783149719238,-59.6728782653809,0.478971779346466,14.0,0.0,6.54011106491089,0.0,5.58067274093628,14.0600004196167,5.30288314819336,68.0,0.25,4.02093982696533,132.0,106.925415039062,0.0,5.24148273468018,2.23224329948425,108.96369934082,0.0,0.0,1.30823826789856,2.90133805869175e-10,25.0,0.0,3.0,14.9279670715332,0.438459068536758,6.0,0.5,0.0,5.0,0.0,0.0,0.691946685314178,6.53518104553223,2.55640006065369,0.0,4.04356,0.0,2.0,0.0,166.381958007812,0.0,0.302450954914093,0.0,0.0,0.0,0.0,272.0,12.0714285714286,0.0,-169.553634643555,4.68,0.0,-27.7389888763428,12.0714282989502,0.0,2.02040816326531,6.0,0.015625,4.67999982833862,110.652786254883,0.0,0.0864933356642723,2.02040815353394,9.4300012588501,4.71500062942505,25.0,0.0,0.0,4.80735492706299,0.42137348651886,0.238039314746857,10.0,3.74139356613159,0.0,0.230020895600319,3.1923041343689,45.5709915161133,0.234405711293221,1.89992594718933,22.1393203735352,0.0,0.0321134552359581,0.88941341638565,2.0,35.9462699890137,3.33378648757935,14.0,0.434356480836868,0.0,64.5110931396484,354.198089599609,0.0,5.4429349899292,0.11242251843214,65.2825164794922,1059.82678222656,0.0,0.0,7.34114503860474,0.15365169942379,1238.884765625,0.0,0.0,1.04196584224701,0.0,0.761960685253143,1739.90417480469,0.0,0.0,0.0,2.0,1806.13317871094,14.0,0.536491930484772,47.5800018310547,68.0,18.3843269348145,0.0,2.0,-251.000030517578,1119.21826171875,1.67999994754791,0.0,0.0,0.0,0.0,473.712158203125,11.5127458572388,0.0,0.327585756778717,0.0,74.6008453369141,0.769979119300842,0.0,0.0,-0.0217668302357197,0.0,0.0,-0.784656941890717,0.0,0.576616287231445,0.0370370373129845,-0.0224696286022663,-0.128369942307472,0.200526431202888,-0.168950691819191,0.0,0.0,0.0194336883723736,0.0,0.0,0.0,14.0,7.10807609558105,2.0,0.0,0.0,49.7043724060059,50.6518669128418,14.0,6.9392786026001,265.913993835449,0.25131094455719,0.0,0.16666667163372,2.8955020904541,4.0,0.0,0.0,0.0,59.7775993347168,0.0,1.99367811148932e-09,0.0
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,8.0,0.5,0.0,0.333333343267441,14.0,2.0,1.0,62.3448,2.37199997901917,10.1641635894775,0.0,0.420999348163605,0.0,0.0,1.0,0.0,1.0,0.403236657381058,5.64576959609985,8.37032127380371,0.0,0.0,0.0,0.303554266691208,0.0,0.0,0.0,5.0,0.0,31.9720726013184,1.29109275341034,10.4886026382446,1.64220476150513,0.0,-0.324172109365463,1.0,0.0,1.80019319057465,0.0,0.5,79.48,145.190231323242,0.0,11.8900003433228,1.0,-175.162246704102,4.60342073440552,0.166593760251999,0.0,1.37653779983521,11.1902341842651,-22.9899005889893,0.55230188369751,14.0,0.0,6.41323232650757,0.0,5.9423942565918,779.049987792969,3.56673288345337,60.0,0.0,2.04865097999573,159.0,329.351440429688,0.0,1.0,1.37197804450989,397.340362548828,1.0,0.5,0.794627845287323,0.103181794285774,16.0,0.0,25.1937255859375,17.7613620758057,0.377961158752441,0.0,1.0,0.0,7.0,0.0,0.0,1.36988174915314,4.73889350891113,2.17689990997314,0.25,2.3119,0.0,0.0,1.0,68.898811340332,0.0,0.237170830368996,0.0,0.0,4.0,0.079056940972805,332.0,14.0,0.0,-83.1217880249023,6.47750865051903,0.0,-10.9096660614014,14.0,1.0,6.1875,0.0,0.0,6.47750854492188,84.4637298583984,0.0,0.0,6.1875,10.1817407608032,5.69905614852905,34.546272277832,0.0,0.0,4.80735492706299,0.341359853744507,0.17799012362957,6.0,4.68448734283447,0.0,0.694041132926941,2.13768196105957,22.3966674804688,0.837313950061798,1.41240847110748,18.0557765960693,2.0,0.0374284572899342,0.90626209974289,0.0,21.3818340301514,2.35468101501465,13.0,0.160761013627052,1.0,22.5236263275146,390.077941894531,2.27070951461792,2.44177794456482,0.0836516320705414,23.3926792144775,809.082336425781,0.333333343267441,1.57347917556763,2.54156088829041,0.251579195261002,842.775024414062,0.0,0.0,1.7990380525589,2.98176050186157,0.822009861469269,1037.52941894531,0.288675129413605,2.64805960655212,0.0,5.0,945.833984375,32.0,0.433012694120407,79.4800033569336,60.0,59.8566398620605,0.0,5.0,184.161224365234,783.345153808594,1.89999997615814,0.0,0.144337564706802,0.0,0.0,572.502624511719,29.1486167907715,0.0,0.290184408426285,1.0,40.7512626647949,0.305958837270737,0.0,0.0,-0.211660414934158,1.0,0.0,-0.36911877989769,0.0,0.859492361545563,0.0,0.0710713490843773,-0.0484465360641479,0.0,0.0193056203424931,0.0,5.0,0.00876501575112343,3.0,1.0,0.0,13.0,2.21531128883362,2.0,0.0,0.0,156.290985107422,188.554565429688,13.0,8.42850685119629,200.177997589111,0.268659442663193,4.0,0.0,3.46963739395142,0.0,0.0,0.384615384615385,0.0,59.0262985229492,5.0,1.04875659942627,0.0
-InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,10.0,0.0,0.0,1.53261888027191,3.0,0.0,0.0,77.7782,4.83199977874756,,3.0,,2.0,0.0,0.0,0.0,1.0,,,,0.0,0.0,0.0,0.153955101966858,12.0,0.0,0.0,4.0,0.0,27.9769287109375,5.32858180999756,11.5958185195923,7.29906415939331,17.0,-0.239836856722832,0.0,0.0,8.26193523406982,0.0,0.5,30.71,,0.0,11.8500003814697,0.0,,4.0658221244812,,12.0,,15.5791397094727,,,22.0,0.0,10.5763349533081,0.0,9.77401638031006,1059.06005859375,8.1002082824707,116.0,14.3924131393433,6.34225368499756,357.0,,0.0,14.4207906723022,4.76872539520264,,0.0,0.0,3.454585313797,,33.0,0.0,36.5841064453125,,2.15388417243958,4.0,1.0,0.0,9.0,0.0,2.0,2.40846300125122,9.83073329925537,3.13540005683899,0.265165030956268,2.2549,0.0,0.0,0.0,,0.0,0.780330061912537,0.0,0.0,0.0,0.176776692271233,1003.0,16.84375,0.0,,7.26643598615917,0.0298142395913601,,16.84375,0.0,3.92561983471074,17.0,0.0766374096274376,7.2664361000061,,10.0,0.135954141616821,3.92561984062195,13.078179359436,9.6303825378418,47.9558944702148,0.0,1.0,5.45943164825439,,,6.0,9.57409572601318,0.0,,8.07918643951416,30.5519638061523,,5.93760204315186,31.7079105377197,0.0,,4.09958267211914,0.0,44.6260566711426,3.96077990531921,24.0,2.79740881919861,0.0,44.4106216430664,,0.0,5.99977159500122,1.55802536010742,40.0688934326172,1262.48315429688,0.5,3.1865541934967,8.01576519012451,,1494.43286132812,0.0,1.41421353816986,1.76291561126709,1.26491105556488,,2120.81225585938,0.117851130664349,0.0,0.0,3.0,2137.22827148438,37.0,0.488641947507858,,116.0,,0.0,3.0,,1984.61486816406,2.55999994277954,0.0,0.117851130664349,0.0,0.0,,,0.0,0.333167254924774,0.0,,,0.144337564706802,0.0,-0.172647923231125,0.0,0.0,,0.0,,0.268728733062744,0.00860782526433468,,0.301031023263931,0.000497816887218505,0.0,1.0,0.0127953626215458,0.0,0.0,0.0,24.0,,3.0,1.0,3.0,,,24.0,,300.278993606567,,0.0,0.0,,0.0,0.0,0.166666666666667,0.0,14.6127996444702,4.0,,0.0
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,6.0,0.0,0.0,7.24288654327393,0.0,0.0,9.23172378540039,81.216,4.35500001907349,6.79562997817993,0.0,0.433319211006165,8.0,0.0,3.0,0.0,1.0,0.354052275419235,3.27564477920532,7.50432395935059,0.0,0.0,0.0,0.260149985551834,0.0,4.0,0.0,0.0,0.0,34.9759330749512,10.2446041107178,15.8327598571777,17.654426574707,0.0,-0.16848136484623,0.0,0.0,29.7396392822266,0.0,0.333333343267441,0.0,428.924926757812,4.0,11.9985313415527,2.0,-514.721984863281,7.26024341583252,0.111516676843166,4.0,1.24836981296539,13.6712083816528,-62.8149490356445,0.460998296737671,18.0,0.0,8.11393165588379,0.0,8.97211360931396,370.079986572266,9.32112979888916,114.0,0.0,7.34281063079834,192.0,114.382637023926,0.0,3.14734530448914,5.83734703063965,137.262390136719,0.0,1.14471423625946,4.10719728469849,0.227212384343147,45.0,0.0,9.9192419052124,7.93615007400513,2.28477692604065,0.0,0.5,0.0,5.0,0.0,0.0,2.99182367324829,17.9996547698975,4.24259996414185,0.324377715587616,5.6828,0.0,0.0,0.0,233.038146972656,0.0,2.90385413169861,0.0,0.0,0.0,1.03492033481598,459.0,13.005,0.0,-279.65234375,3.17896274653031,0.151484087109566,-34.1278381347656,13.0050001144409,0.0,0.998959417273673,0.0,0.810432255268097,3.17896270751953,1.13215148448944,0.0,2.47151970863342,0.998959422111511,14.5876550674438,8.35483455657959,39.0407562255859,0.0,0.0,5.16992521286011,0.290765374898911,0.00208381307311356,2.0,9.29447555541992,0.0,0.210530176758766,9.79196166992188,79.7020263671875,0.252642154693604,7.46047782897949,35.613899230957,2.0,0.014607104472816,5.9508228302002,0.0,79.8440246582031,9.36445236206055,20.0,4.23353624343872,0.0,159.398941040039,542.175415039062,0.0,16.4300899505615,2.29388308525085,124.881561279297,2474.07348632812,0.0,0.0,27.4662532806396,0.191200703382492,3269.501953125,0.0,0.0,2.80291223526001,0.0,0.997916162014008,5767.56982421875,0.291666656732559,0.0,0.0,0.0,5729.45654296875,24.0,2.54480147361755,0.0,114.0,31.3706016540527,0.0,0.0,-314.542266845703,3299.20776367188,1.67999994754791,0.0,0.863365292549133,0.0,0.0,651.984375,14.5811643600464,0.0,0.342368513345718,0.0,70.7510986328125,0.789469838142395,0.161900758743286,2.38110160827637,-0.0140093760564923,0.0,0.0,-0.947386026382446,0.0,0.662005066871643,0.829890787601471,-0.11138341575861,-0.115615822374821,2.45943522453308,-0.0686454325914383,0.0,0.0,-0.0426623672246933,0.0,0.0,0.0,20.0,0.216468155384064,0.0,0.0,0.0,62.1449508666992,74.5756912231445,20.0,4.31177043914795,403.733989715576,0.13970097899437,0.0,0.0,1.97593402862549,8.0,0.0,0.0,0.0,78.1775970458984,0.0,1.54405128955841,0.0
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,7.0,0.0,0.0,4.24264049530029,5.0,0.0,1.15470051765442,62.6032,2.41400003433228,10.5200395584106,0.0,0.471969157457352,3.0,0.0,1.0,0.0,0.0,0.273438930511475,8.1973123550415,7.62540006637573,0.0,0.0,2.0,0.356705754995346,6.0,0.0,0.0,2.0,0.0,34.9710578918457,1.9916273355484,13.2208757400513,2.9832911491394,6.0,-0.274255514144897,0.0,2.0,3.666170835495,0.0,0.428571432828903,62.68,284.026062011719,0.0,11.9985370635986,4.0,-337.975891113281,5.88453102111816,0.334406942129135,0.0,1.24387335777283,11.9222850799561,-38.0807571411133,0.498465210199356,16.0,0.0,7.39966535568237,0.0,7.7590389251709,201.070007324219,5.42431783676147,86.0,3.96540641784668,4.68657207489014,183.0,173.931686401367,0.0,6.87156677246094,3.92355966567993,206.969451904297,0.0,0.730296730995178,2.06961703300476,0.0337355136871338,24.0,0.0,11.8088283538818,14.9245204925537,1.42892241477966,2.0,0.75,0.0,6.0,0.0,0.0,3.46349477767944,15.5511922836304,3.94350004196167,0.892755091190338,3.1964,0.0,0.0,0.0,130.071929931641,2.0,0.103087343275547,0.0,0.0,0.0,0.0,405.0,12.4567474048443,0.0,-154.778671264648,4.3491124260355,0.0279508493840694,-17.4393768310547,12.4567470550537,1.0,2.48828125,6.0,0.117107070982456,4.34911251068115,96.8894271850586,4.0,0.171335071325302,2.48828125,10.6995363235474,6.04374742507935,30.6511726379395,0.0,0.0,5.0,0.187055215239525,0.211568489670753,11.0,7.10094261169434,0.0,0.37979856133461,3.29388976097107,47.1749382019043,0.451940089464188,2.54415130615234,27.6350154876709,2.0,0.0325892977416515,1.84061539173126,0.0,75.3890151977539,3.06982517242432,17.0,0.98825889825821,0.0,42.1041107177734,361.068328857422,0.0,5.29395484924316,0.641666293144226,39.1493873596191,1365.7646484375,0.0,0.0,8.15641498565674,0.277622014284134,1611.15539550781,1.0,0.0,2.35380864143372,0.0,0.788431525230408,2272.47412109375,0.353553384542465,0.0,0.0,4.0,1974.83276367188,20.0,0.36982524394989,62.6800003051758,86.0,35.9833793640137,0.0,4.0,-110.094360351562,1635.98510742188,1.67999994754791,0.0,0.0,0.0,0.0,544.9453125,19.7385005950928,0.0,0.436678647994995,0.0,53.0052757263184,0.620201408863068,0.0641500279307365,0.0,-0.261816471815109,0.0,0.0,-0.738006711006165,0.0,0.865123093128204,0.347716152667999,0.110318750143051,-0.0831534266471863,0.615596115589142,0.0260087978094816,0.0,0.0,-0.228164657950401,0.0,0.0,0.0,17.0,0.0,3.0,1.0,0.0,79.6533660888672,94.7832641601562,17.0,6.83479976654053,292.5299949646,0.229636758565903,0.0,0.0,1.96782827377319,3.0,0.0,0.117647058823529,0.0,69.4048004150391,2.0,0.354898929595947,0.25
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,4.0,0.0,0.0,0.0,0.0,0.0,0.0,28.092,0.9200000166893,4.19667434692383,0.0,0.443770498037338,0.0,0.0,0.0,0.0,5.0,0.33808159828186,1.81866466999054,32.2339935302734,0.0,0.0,0.0,0.132702961564064,0.0,0.0,0.0,0.0,0.0,15.9949159622192,0.144337564706802,6.78235864639282,0.153093114495277,0.0,-0.299189269542694,0.0,1.0,0.144337564706802,0.0,0.25,17.07,67.9686584472656,0.0,11.8999996185303,1.0,-30.1997909545898,4.1998724937439,0.0750189051032066,5.0,1.32023632526398,5.11288404464722,-15.3562068939209,0.538384258747101,7.0,0.0,3.3938467502594,0.0,2.74318218231201,247.009994506836,1.89384686946869,30.0,6.08364343643188,1.30671286582947,45.0,261.393768310547,0.0,3.04182171821594,0.901047587394714,116.142311096191,0.0,0.0,0.20412415266037,0.145879581570625,5.0,0.0,11.8900699615479,10.9946813583374,0.0,0.0,0.333333343267441,0.0,3.0,0.0,0.0,0.102062076330185,1.11978721618652,-1.05820000171661,0.0,1.5196,0.0,0.0,0.0,22.3863220214844,0.0,0.0,0.0,0.0,0.0,0.0,42.0,5.14285714285714,0.0,-9.94667625427246,2.34375,0.0,-5.05775737762451,5.14285707473755,0.0,1.5,0.0,0.0883883461356163,2.34375,47.8729705810547,0.0,0.0360843911767006,1.5,4.44378232955933,2.91123104095459,18.0299301147461,0.0,0.0,3.80735492706299,0.42076188325882,0.145350441336632,2.0,2.09933519363403,0.0,0.793635666370392,1.4112309217453,7.77446889877319,0.352627694606781,0.946114242076874,7.33209180831909,1.0,0.033381711691618,0.632392168045044,0.0,8.66418361663818,0.40824830532074,7.0,0.0721687823534012,0.0,5.66418409347534,281.489440917969,0.0,0.433012694120407,0.0,1.33209192752838,282.326141357422,0.0,0.0,0.40824830532074,0.298523545265198,292.196197509766,0.0,0.0,0.288675129413605,0.0,0.854649543762207,321.069000244141,0.0,0.0,0.0,1.0,188.0625,17.0,0.0,17.0699996948242,30.0,11.5685634613037,0.0,1.0,193.425109863281,27.6939754486084,2.00999999046326,0.0,0.0,0.0,0.0,146.342102050781,5.40584135055542,0.0,0.119860500097275,0.0,26.350887298584,0.206364348530769,0.0,0.0,-0.0240863692015409,0.0,0.0,-0.0916916728019714,0.0,0.316327929496765,0.102062076330185,-0.0319590643048286,-0.0466240383684635,0.102062076330185,-0.00359773938544095,0.0,0.0,-0.000287080794805661,3.0,0.0,0.0,7.0,9.42571640014648,1.0,0.0,0.0,86.0932846069336,38.2529106140137,7.0,3.62123489379883,88.0649976730347,0.673323392868042,0.0,0.0,1.76580059528351,0.0,0.0,0.0,0.0,23.17919921875,0.0,0.61220908164978,0.0
-InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,9.0,0.0,0.0,3.5395290851593,2.0,0.0,3.29876971244812,81.9848,0.189999997615814,11.8592071533203,0.0,0.393860220909119,2.0,0.0,1.0,0.0,0.0,0.374487906694412,5.85482454299927,3.57032990455627,0.0,0.0,3.0,0.145745158195496,18.0,1.0,0.0,3.0,0.0,34.9693794250488,1.61544716358185,12.8676309585571,2.35777282714844,18.0,-0.375482827425003,0.0,0.0,2.92925190925598,0.0,0.444444447755814,46.01,228.537033081055,0.0,11.9985122680664,10.0,-359.974700927734,4.13981103897095,0.120270818471909,0.0,1.18565225601196,15.5791397094727,-36.7837715148926,0.417304158210754,22.0,0.0,10.6200456619263,0.0,9.52598857879639,834.049987792969,8.29075717926025,116.0,14.0052347183228,6.78583812713623,333.0,279.674438476562,0.0,18.0313930511475,5.46850252151489,440.522521972656,1.0,4.18404912948608,3.35092282295227,0.120837666094303,38.0,0.0,17.3814830780029,23.9626598358154,2.2491466999054,5.0,0.800000011920929,0.0,8.0,0.0,1.0,0.695698022842407,0.185244157910347,0.430400013923645,0.0279508493840694,3.5533,0.0,0.0,0.0,116.145141601562,2.0,0.213764876127243,0.0,0.0,0.0,0.0267026145011187,942.0,16.84375,0.0,-182.943267822266,7.26643598615917,0.0,-18.6939334869385,16.84375,0.0,3.44047080126754,18.0,0.0748005658388138,7.2664361000061,140.499694824219,11.0,0.0793963372707367,3.44047069549561,12.2043514251709,6.98839902877808,43.660514831543,0.0,0.0,5.45943164825439,0.385467916727066,0.276459127664566,6.0,5.23150253295898,0.0,0.550311148166656,3.83358073234558,32.7092437744141,0.866809546947479,2.68179655075073,27.5303554534912,0.0,0.0471509620547295,1.79920256137848,0.0,40.7556800842285,4.19486522674561,24.0,0.89597338438034,1.0,47.6760749816895,367.711761474609,0.0,7.2463264465332,0.503219425678253,50.4690246582031,1600.22729492188,0.5,0.0,10.7125568389893,0.134508371353149,1915.55603027344,0.0,0.0,1.52712869644165,0.0,0.723540902137756,2764.69384765625,0.096225045621395,0.0,0.0,3.0,3048.32055664062,34.0,0.688258171081543,,116.0,91.9191818237305,0.0,3.0,51.1373901367188,2821.05224609375,2.77999997138977,0.0,0.135508760809898,0.0,0.0,800.497253417969,41.7055244445801,0.0,0.331310391426086,1.0,60.7464294433594,0.449688881635666,0.0,0.0,-0.172481164336205,1.0,0.0,-0.708316743373871,0.0,0.682415127754211,0.268728733062744,0.098351038992405,-0.0723788663744926,0.301031023263931,-0.173962950706482,0.0,0.0,0.163497358560562,0.0,1.0,0.0,24.0,3.2047221660614,3.0,1.0,2.0,142.133758544922,223.878601074219,24.0,12.1780986785889,302.650992393494,0.238341644406319,0.0,0.0,4.57134389877319,1.0,0.0,0.125,0.0,92.4567031860352,3.0,1.43303894996643,0.0
-InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,12.0,0.200000002980232,0.0,3.51675915718079,9.0,0.0,0.0,91.852,3.51600003242493,14.7678136825562,0.0,0.392898112535477,3.0,0.0,0.0,0.0,5.0,0.508496046066284,8.66330337524414,1.43479239940643,0.0,0.0,0.0,0.282627373933792,6.0,0.0,1.0,8.0,0.0,34.9708557128906,1.40104818344116,10.311279296875,2.21787714958191,6.0,-0.34013107419014,0.0,1.0,2.13566446304321,0.0,0.5,47.36,290.785369873047,0.0,11.9943437576294,6.0,-529.908569335938,5.41909551620483,0.18997560441494,1.0,1.33811473846436,16.8196258544922,-39.1951446533203,0.436720579862595,23.0,0.0,11.0240755081177,0.0,9.5783109664917,1258.07995605469,7.66892004013062,112.0,8.35640335083008,6.36976718902588,455.0,344.929870605469,0.5,10.7220325469971,3.77246165275574,628.578002929688,1.0,0.0,2.5493061542511,0.161463260650635,32.0,0.0,28.4317264556885,18.6705951690674,1.39521718025208,4.0,1.0,0.0,11.0,0.0,0.0,0.81125545501709,0.00808200985193253,0.0899000018835068,0.0,4.6024,0.0,0.0,1.0,184.856674194336,2.0,0.103894390165806,0.0,0.0,4.0,0.0,1313.0,19.3263888888889,0.0,-336.870941162109,9.474609375,0.0527046285569668,-24.9169502258301,19.3263893127441,0.0,5.5,11.0,0.0471856482326984,9.474609375,58.5672721862793,2.0,0.101916909217834,5.5,14.9575386047363,8.38922882080078,49.8462753295898,0.0,0.0,5.52356195449829,0.251902610063553,0.0921281576156616,7.0,6.21524238586426,0.0,0.542585492134094,3.99408674240112,48.767162322998,0.988772928714752,3.08331823348999,32.1809692382812,1.0,0.0293694324791431,1.4424055814743,0.0,47.1983489990234,3.31335735321045,24.0,0.88371878862381,0.0,53.1175231933594,577.14794921875,0.0,5.36084032058716,0.386247873306274,67.4676971435547,1555.30151367188,0.0,1.98316872119904,6.31974506378174,0.155044466257095,1755.85192871094,2.0,0.70710676908493,1.42194581031799,0.705183923244476,0.907871842384338,2299.2158203125,0.0,0.0,0.0,4.0,2208.0,41.0,0.38490018248558,,112.0,153.369522094727,0.0,5.0,54.1444969177246,1933.97277832031,2.23000001907349,0.0,0.0,0.0,0.0,1158.48657226562,61.7555313110352,0.0,0.550151169300079,0.0,57.8657417297363,0.457414507865906,0.144337564706802,0.0,-0.374109864234924,0.0,0.0,-0.833562791347504,2.0,0.705152750015259,0.138888895511627,0.164148956537247,-0.0616551972925663,0.337396234273911,-0.0434444472193718,0.0,1.0,-0.139303356409073,1.0,0.0,0.0,24.0,0.258424788713455,4.0,1.0,0.0,219.277160644531,399.596588134766,24.0,11.8691816329956,360.542991638184,0.186596125364304,3.0,0.0,3.72005081176758,3.0,0.0,0.333333333333333,0.0,95.2766036987305,8.0,2.38445925712585,0.0
-InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,14.0,0.918299555778503,0.0,7.73351860046387,8.0,0.0,0.0,106.781,1.44400000572205,17.8759651184082,0.0,0.425535440444946,0.0,0.0,0.0,0.0,0.0,0.31365829706192,9.77874660491943,1.58691763877869,0.0,0.0,3.0,0.321696668863297,18.0,0.0,0.0,8.0,1.0,15.9989500045776,1.00851500034332,10.6110820770264,1.31220436096191,18.0,-0.422546237707138,0.0,1.0,1.41808581352234,0.0,0.5,103.56,268.947326660156,0.0,11.9528999328613,11.0,-694.800476074219,4.3566837310791,0.160274907946587,0.0,1.1768434047699,21.3467235565186,-45.6267929077148,0.437649637460709,30.0,0.0,14.6557283401489,0.0,12.1293792724609,1531.07995605469,10.2691268920898,148.0,12.8536071777344,8.46829319000244,698.0,492.190460205078,0.0,22.1577701568604,6.86257982254028,1271.52844238281,0.0,0.0,4.33945369720459,0.190888360142708,46.0,0.0,30.506519317627,34.4944190979004,2.97925233840942,6.0,1.0,0.0,13.0,0.0,0.0,0.481433391571045,0.757422089576721,0.870299994945526,0.0,4.09318,0.0,1.0,4.0,204.705993652344,4.0,0.0668821558356285,0.0,0.0,0.0,0.0,2630.0,24.638671875,0.0,-528.838928222656,12.8888888888889,0.0,-34.7282752990723,24.638671875,0.0,6.99768595041322,18.0,0.0722222253680229,12.8888893127441,151.958358764648,10.0,0.0640665143728256,6.99768590927124,16.233736038208,8.73488807678223,57.3654823303223,0.0,0.0,5.90689039230347,0.262078434228897,0.199646309018135,28.0,5.7615385055542,0.0,0.646650910377502,3.87170839309692,34.9523086547852,1.67056262493134,2.53530478477478,35.8197555541992,2.0,0.0453195422887802,1.62496542930603,1.0,47.7287712097168,3.66347503662109,32.0,0.768447875976562,0.0,52.6426734924316,609.179443359375,0.16666667163372,6.07922649383545,0.406992077827454,54.3018379211426,1742.06787109375,0.5,2.92087054252625,8.35843467712402,0.114425502717495,2007.32958984375,0.0,0.0,1.41611611843109,2.72532725334167,0.800353705883026,2689.95288085938,0.0,0.0,0.0,8.0,2845.96215820312,47.0,0.303155303001404,103.559997558594,148.0,269.369567871094,0.0,8.0,223.243133544922,2675.41528320312,3.0,1.0626585483551,0.0,0.0,0.0,1966.32885742188,95.167007446289,0.0,0.930115342140198,0.0,80.121208190918,0.353349059820175,0.0,0.0,-0.572204411029816,0.0,0.0,-0.91284453868866,1.0,0.687534928321838,0.25,0.297173351049423,-0.0599455051124096,0.34274035692215,-0.53482460975647,0.0,2.0,0.445042312145233,0.0,0.0,0.0,32.0,0.0,6.0,1.0,2.0,374.624786376953,967.808349609375,32.0,26.2550048828125,386.257990837097,0.137586772441864,3.0,0.0,4.6849045753479,0.0,0.288675129413605,0.25,0.0,116.773002624512,8.0,3.41231346130371,0.0
-InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,9.0,0.0,0.0,3.87917613983154,8.0,0.0,1.62008726596832,86.1128,2.9449999332428,12.6051206588745,0.0,0.480154454708099,2.0,0.0,1.0,0.0,2.0,0.464725285768509,7.08718490600586,2.88990545272827,0.0,0.0,1.0,0.0965669378638268,6.0,0.0,2.0,4.0,0.0,34.969856262207,2.17145109176636,11.6152286529541,2.46755790710449,6.0,-0.386296063661575,1.0,0.0,2.84357643127441,0.0,0.444444447755814,50.94,207.079727172852,1.0,11.9943437576294,7.0,-348.376068115234,6.35039091110229,0.171684876084328,1.0,1.34948897361755,15.6209554672241,-29.691068649292,0.404609173536301,21.0,0.0,9.78671264648438,0.0,9.75438213348389,1429.06005859375,7.19764614105225,108.0,4.30137777328491,5.26042699813843,318.0,360.247314453125,0.0,11.1031303405762,3.72408008575439,606.05419921875,3.0,1.27618598937988,2.64755797386169,0.130366921424866,30.0,0.0,25.7773475646973,21.2480068206787,1.60076749324799,3.0,0.800000011920929,0.0,8.0,0.0,0.0,2.02014660835266,4.81846380233765,2.19510006904602,0.288675129413605,3.99,0.0,0.0,0.0,117.48193359375,0.0,0.291222631931305,0.0,0.0,3.0,0.0645497217774391,897.0,17.3553719008264,0.0,-197.643173217773,7.05078125,0.0559016987681389,-16.8445472717285,17.3553714752197,0.0,4.48753462603878,11.0,0.0520071126520634,7.05078125,55.056884765625,3.0,0.100718222558498,4.48753452301025,13.9631786346436,7.60892820358276,48.8646545410156,0.0,0.0,5.39231729507446,0.307386577129364,0.0970461145043373,10.0,7.01827144622803,0.0,0.634990572929382,3.90527963638306,38.2799415588379,1.0682624578476,2.54655718803406,27.4264812469482,1.0,0.0374528355896473,1.54092633724213,0.0,42.0220375061035,4.34382247924805,22.0,0.964818298816681,1.0,42.4714469909668,512.270141601562,1.5,5.48592615127563,0.519043564796448,45.2812843322754,1607.62927246094,0.5,3.14304852485657,7.53024482727051,0.125223264098167,1857.56323242188,1.0,1.41421353816986,2.52648544311523,3.50282764434814,0.902953863143921,2571.75561523438,0.288675129413605,3.0,0.0,3.0,2449.53588867188,42.0,0.753933906555176,,108.0,103.204216003418,0.0,4.0,153.167587280273,2300.33618164062,2.45000004768372,0.0,0.16666667163372,0.0,0.0,954.430297851562,45.4738006591797,0.0,0.286580473184586,1.0,50.9390754699707,0.36500945687294,0.144337564706802,0.0,-0.148392304778099,1.0,0.0,-0.614065706729889,1.0,0.829162299633026,0.151374712586403,-0.0119691276922822,-0.052335012704134,0.291233360767365,0.024682080373168,0.0,3.0,-0.00077779171988368,3.0,1.0,0.0,22.0,1.77015471458435,4.0,1.0,0.0,204.378036499023,343.830963134766,22.0,12.0545682907104,309.090992927551,0.229582443833351,5.0,0.0,3.87464499473572,2.0,0.0,0.181818181818182,0.0,91.869499206543,4.0,1.64329063892365,0.0
-InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,6.0,0.0,0.0,8.09800910949707,2.0,0.0,0.0,48.6964,-1.02900004386902,7.2192964553833,0.0,0.394538551568985,3.0,0.0,0.0,0.0,0.0,0.249048456549644,4.68463373184204,8.07134914398193,0.0,0.0,0.0,0.380461096763611,6.0,0.0,0.0,1.0,0.0,34.9708557128906,1.38045263290405,10.2513656616211,1.5317987203598,6.0,-0.327703267335892,0.0,1.0,1.82233166694641,0.0,0.333333343267441,79.04,292.901245117188,0.0,11.9886980056763,4.0,-427.783630371094,4.4381947517395,0.2366783618927,0.0,1.18236434459686,10.1712083816528,-52.4366455078125,0.538777351379395,13.0,0.0,5.94726467132568,0.0,5.69820785522461,100.069999694824,4.73185920715332,64.0,0.0,3.12483382225037,119.0,127.156455993652,0.0,0.0,2.13841938972473,185.712600708008,2.0,0.0,1.10502922534943,0.0063662389293313,21.0,0.0,6.15762090682983,20.7457809448242,0.431824386119843,5.0,0.5,0.0,5.0,0.0,0.0,0.58396053314209,0.096100002527237,0.310000002384186,0.0,0.9875,0.0,0.0,0.0,123.035423278809,2.0,0.19560481607914,0.0,0.0,0.0,0.0,226.0,11.0769230769231,0.0,-179.693817138672,4.02216066481994,0.0,-22.0264167785645,11.0769233703613,0.0,2.08333333333333,6.0,0.0139754246920347,4.02216053009033,133.864791870117,0.0,0.0625963509082794,2.08333325386047,8.28170585632324,4.11445999145508,22.9043788909912,1.0,0.0,4.70043992996216,0.344729274511337,0.318681925535202,10.0,3.21195435523987,0.0,0.302711874246597,2.40994381904602,38.4071731567383,0.442112118005753,1.26207494735718,20.017951965332,1.0,0.0493879318237305,0.694724321365356,0.0,33.4705390930176,3.29137468338013,13.0,0.287960469722748,1.0,50.5102043151855,286.192901611328,0.0,4.43351984024048,0.0782040655612946,40.6804885864258,843.92041015625,0.0,0.0,6.28542757034302,0.213192000985146,970.124877929688,0.0,0.0,1.28246867656708,0.0,0.68131810426712,1338.45849609375,0.0,0.0,0.0,3.0,1299.90417480469,16.0,0.572955191135406,,64.0,19.7434730529785,0.0,4.0,-165.74479675293,763.328063964844,1.35000002384186,0.0,0.0,0.0,1.0,613.496215820312,11.9883470535278,0.0,0.413994669914246,1.0,73.1824264526367,0.69728809595108,0.0,0.0,-0.145025447010994,1.0,0.0,-1.01839256286621,0.0,0.556543111801147,0.0453609228134155,-0.121415629982948,-0.124832011759281,0.207632824778557,0.113941840827465,0.0,0.0,-0.100691109895706,0.0,0.0,0.0,13.0,1.52864897251129,4.0,1.0,1.0,53.4130477905273,78.010009765625,13.0,8.7144250869751,238.436994552612,0.223513722419739,0.0,0.0,2.48870301246643,3.0,0.25,0.0769230769230769,0.0,52.5013008117676,1.0,0.0459597669541836,0.5
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,7.0,0.0,0.0,4.24264049530029,5.0,0.0,1.15470051765442,62.8682,2.26799988746643,8.4715747833252,0.0,0.513789713382721,3.0,0.0,1.0,0.0,2.0,0.456610709428787,5.0778284072876,6.87109088897705,0.0,0.0,0.0,0.356682658195496,0.0,2.0,0.0,2.0,0.0,34.9710578918457,2.3341372013092,13.2399339675903,3.6075336933136,0.0,-0.27961865067482,0.0,2.0,4.68471479415894,0.0,0.428571432828903,62.68,232.206665039062,2.0,11.9985370635986,2.0,-280.755645751953,5.94171857833862,0.199546992778778,2.0,1.34790503978729,11.9222850799561,-34.1228981018066,0.377504646778107,16.0,0.0,7.39966535568237,0.0,7.7590389251709,385.070007324219,5.42431783676147,86.0,3.96540641784668,4.68657207489014,183.0,221.806198120117,0.0,6.87156677246094,3.92355966567993,268.180694580078,0.0,0.730296730995178,2.06961703300476,0.176400944590569,24.0,0.0,16.1816558837891,11.9714612960815,1.42892241477966,0.0,0.75,0.0,6.0,0.0,0.0,3.56898164749146,10.4619903564453,3.23449993133545,0.892755091190338,2.8514,0.0,0.0,0.0,105.424812316895,2.0,0.149249538779259,0.0,0.0,0.0,0.0,405.0,12.4567474048443,0.0,-127.466674804688,4.3491124260355,0.0372678004205227,-15.4922342300415,12.4567470550537,1.0,2.48828125,0.0,0.184332758188248,4.34911251068115,80.4631881713867,0.0,0.278502225875854,2.48828125,11.1137495040894,6.59340715408325,33.3183441162109,0.0,0.0,5.0,0.224203065037727,0.177226677536964,5.0,7.77732419967651,0.0,0.488546073436737,4.03246784210205,47.1749382019043,0.590689599514008,3.24216198921204,27.6350154876709,2.0,0.026368111371994,2.48183035850525,0.0,75.3890151977539,3.06982517242432,17.0,1.46552443504333,0.0,42.1041107177734,373.549652099609,0.0,5.29395484924316,0.995282053947449,39.1493873596191,1417.59130859375,0.0,0.0,8.15641498565674,0.273214757442474,1673.32006835938,1.0,0.0,2.35380864143372,0.0,0.822773337364197,2364.078125,0.353553384542465,0.0,0.0,4.0,2060.90991210938,24.0,0.36982524394989,62.6800003051758,86.0,42.9556312561035,0.0,4.0,-10.4004716873169,1696.76635742188,1.67999994754791,0.0,0.0,0.0,0.0,548.936340332031,20.0712451934814,0.0,0.43500217795372,0.0,46.0943565368652,0.511453926563263,0.0641500279307365,0.0,-0.228622242808342,0.0,0.0,-0.61838698387146,2.0,0.860360383987427,0.347716152667999,0.0984530672430992,-0.0751584395766258,0.615596115589142,-0.0228299684822559,0.0,0.0,-0.199142158031464,0.0,0.0,0.0,17.0,0.0,3.0,1.0,0.0,100.702865600586,121.757476806641,17.0,5.43519735336304,292.5299949646,0.230439200997353,0.0,0.0,1.89935302734375,3.0,0.0,0.117647058823529,0.0,68.1818008422852,2.0,1.49439382553101,0.25
-InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,10.0,0.0,0.0,8.03254318237305,3.0,0.0,3.03934264183044,96.5196,5.3899998664856,14.19899559021,0.0,0.505721926689148,0.0,0.0,1.0,0.0,0.0,0.546714901924133,7.18448686599731,5.73691701889038,1.0,0.0,4.0,0.0779000371694565,12.0,2.0,0.0,4.0,0.0,15.995924949646,3.18396806716919,12.1269454956055,3.48615097999573,12.0,-0.361108601093292,1.0,0.0,3.88032364845276,0.0,0.5,40.46,156.781936645508,2.0,11.8900003433228,8.0,-231.781677246094,5.4884991645813,0.129489183425903,0.0,1.57780683040619,17.361442565918,-22.8248138427734,0.525369942188263,23.0,0.0,10.6407718658447,0.0,10.6116304397583,2198.02001953125,8.33311748504639,120.0,4.71541213989258,6.25698852539062,372.0,478.203430175781,0.0,15.7778415679932,4.58818483352661,706.961486816406,2.0,2.62074136734009,3.58888578414917,0.177881181240082,40.0,0.0,30.6097965240479,23.3780994415283,1.85453188419342,6.0,1.0,0.0,9.0,0.0,0.0,1.78978300094604,8.75094699859619,2.95819997787476,0.125,5.6705,0.0,0.0,0.0,99.5542297363281,0.0,0.543033123016357,0.0,0.0,6.0,0.0833333358168602,1156.0,19.3263888888889,0.0,-147.177978515625,7.48611111111111,0.0,-14.4934225082397,19.3263893127441,0.0,4.15879017013232,12.0,0.0481125228106976,7.48611116409302,91.1195373535156,6.0,0.073350615799427,4.15879011154175,15.0132293701172,8.31003284454346,57.234203338623,0.0,0.0,5.52356195449829,0.316133230924606,0.14349864423275,7.0,7.48159074783325,0.0,0.753093600273132,4.74245452880859,24.5489387512207,1.1133508682251,2.97808885574341,24.6641845703125,0.0,0.0368167571723461,1.95373404026031,0.0,37.328369140625,5.83533191680908,24.0,1.36320388317108,2.0,41.9925537109375,543.865783691406,2.71771931648254,8.01158237457275,0.610835075378418,37.9925537109375,1735.5224609375,0.0,7.90068483352661,10.1660957336426,0.147323623299599,2033.29406738281,0.0,0.0,2.60959553718567,11.8939819335938,0.856501340866089,2923.74340820312,0.16666667163372,2.0519711971283,2.0,2.0,3093.99829101562,51.0,1.08662402629852,40.4599990844727,120.0,157.385864257812,0.0,2.0,321.421478271484,2675.8642578125,3.54999995231628,0.0,0.16666667163372,0.0,0.0,938.7431640625,61.733097076416,0.0,0.110232055187225,2.0,46.2029151916504,0.246906384825706,0.0,0.0,-0.0408682525157928,2.0,0.0,-0.365018934011459,0.0,0.706227779388428,0.136082768440247,-0.00921308621764183,-0.0359454192221165,0.282691568136215,-0.00650922022759914,0.0,6.0,0.015094724483788,0.0,0.0,0.0,24.0,3.13851380348206,0.0,0.0,0.0,303.652160644531,448.910186767578,24.0,14.8447513580322,284.228992462158,0.243584915995598,3.0,0.0,4.48877429962158,0.0,0.0,0.166666666666667,0.0,102.402496337891,4.0,2.52573394775391,0.100000001490116
-InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,16.0,0.686807036399841,2.0,14.1615562438965,3.0,3.0,0.0,135.6946,8.08500003814697,27.3435192108154,0.0,0.399891346693039,0.0,0.0,0.0,0.0,0.0,0.205571517348289,20.3750057220459,2.20468425750732,0.0,0.0,3.0,,22.0,0.0,0.0,7.0,0.0,,1.63616645336151,,2.03839635848999,23.0,,0.0,4.0,2.28320217132568,0.0,0.5,178.41,432.3544921875,0.0,,19.0,-1100.04162597656,,0.308862000703812,0.0,1.16124868392944,25.8192615509033,-56.3744049072266,0.555785775184631,36.0,0.0,17.2780952453613,0.0,15.703540802002,1876.11999511719,13.1640119552612,188.0,11.7611560821533,10.7105731964111,943.0,436.890167236328,0.0714285746216774,28.1874618530273,8.7222671508789,1111.58166503906,2.0,0.0,6.16128015518188,0.0542463026940823,61.0,0.0,25.6525192260742,30.1910076141357,4.63225984573364,8.0,1.0,0.0,15.0,2.0,0.0,0.811091959476471,0.471831619739532,-0.686900019645691,0.0,7.4685,0.0,0.0,1.0,375.821838378906,1.0,0.12332459539175,0.0,0.0,0.0,0.0,4182.0,28.9940828402367,0.0,-956.205261230469,13.3752066115702,0.0,-49.0031509399414,28.994083404541,0.0,7.15856633514731,23.0,0.097654014825821,13.3752069473267,83.0858383178711,12.0,0.132100954651833,7.15856647491455,18.5999393463135,10.2956247329712,64.6894836425781,0.0,0.0,6.16992521286011,0.200604364275932,0.0955839529633522,35.0,7.36811017990112,0.0,0.502608954906464,5.14262294769287,43.2212219238281,1.2787903547287,3.42178750038147,43.8993301391602,1.0,0.034732460975647,2.27375292778015,0.0,62.2516403198242,6.22369956970215,39.0,1.21420633792877,2.0,70.2455520629883,786.158813476562,0.0,9.09249496459961,0.70404839515686,67.7951889038086,2217.7119140625,0.965489387512207,1.49184441566467,12.8051338195801,0.0862621292471886,2629.61938476562,0.0,0.930241763591766,2.54052472114563,1.7211811542511,0.904416024684906,3707.36401367188,0.0,0.0,1.0,10.0,3996.28662109375,53.0,0.793623507022858,155.050003051758,188.0,343.237426757812,0.0,6.0,4.53565788269043,3615.015625,2.77999997138977,0.0,0.0,0.0,0.0,2211.62329101562,150.119659423828,0.0,0.542315006256104,2.0,86.565414428711,0.497391045093536,0.0,0.0,-0.156027793884277,2.0,2.0,-1.26551425457001,0.0,0.863641321659088,0.280068963766098,-0.0739272758364677,-0.0648544728755951,0.517360031604767,-0.0905019268393517,0.0,1.0,-0.0288224350661039,0.0,1.0,0.0,39.0,0.721335530281067,4.0,0.0,0.0,379.764434814453,966.236450195312,39.0,26.243371963501,470.291989326477,0.140498638153076,0.0,0.0,5.48522901535034,0.0,0.0,0.179487179487179,0.0,24.1284008026123,7.0,1.48328483104706,1.85661208629608
-InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,9.0,0.0,0.0,1.65096366405487,7.0,0.0,1.5,79.9058,2.53800010681152,13.183313369751,0.0,0.422804892063141,2.0,0.0,1.0,0.0,6.0,0.461986482143402,6.92962694168091,2.32024598121643,0.0,0.0,1.0,0.12790310382843,6.0,1.0,2.0,6.0,0.0,34.970157623291,1.6217337846756,11.8421955108643,2.57488942146301,6.0,-0.383199334144592,0.0,0.0,2.90368175506592,0.0,0.444444447755814,50.94,183.433364868164,0.0,11.9985179901123,5.0,-309.681243896484,5.39932775497437,0.144227162003517,3.0,1.36301517486572,14.5875759124756,-25.9100475311279,0.478223830461502,20.0,0.0,9.54866027832031,0.0,8.61419105529785,1384.06005859375,6.65785646438599,100.0,9.83856391906738,5.59413719177246,291.0,401.985565185547,0.0,8.78538227081299,3.60843563079834,678.65185546875,3.0,4.05879878997803,2.58756160736084,0.102372594177723,28.0,0.0,25.7773475646973,23.6254463195801,1.48720228672028,3.0,0.800000011920929,0.0,8.0,0.0,0.0,0.931535124778748,0.0158508103340864,0.125900000333786,0.0559016987681389,3.6629,0.0,0.0,0.0,107.385360717773,0.0,0.128973498940468,0.0,0.0,2.0,0.0161374304443598,790.0,16.3718820861678,0.0,-181.293258666992,7.31985731272295,0.0559016987681389,-15.1682319641113,16.3718814849854,0.0,4.25,11.0,0.0635847300291061,7.31985712051392,38.8232688903809,3.0,0.086346834897995,4.25,13.136905670166,7.6764702796936,47.1046524047852,0.0,0.0,5.32192802429199,0.371991187334061,0.0663170740008354,6.0,6.04389476776123,0.0,0.686663091182709,4.1069598197937,37.2799415588379,1.15925848484039,3.06139326095581,26.4264812469482,0.0,0.0403564758598804,1.8343311548233,0.0,39.1879425048828,3.22963523864746,21.0,1.2023104429245,1.0,39.9731712341309,546.595642089844,0.0,5.72910070419312,0.63822990655899,51.3306350708008,1466.45727539062,0.5,2.09707522392273,7.15706396102905,0.125015407800674,1690.47534179688,1.0,1.41421353816986,1.64893853664398,0.482744693756104,0.933682918548584,2329.2109375,0.144337564706802,0.25,0.0,3.0,2287.609375,41.0,0.308925569057465,,100.0,109.001976013184,0.0,4.0,218.552200317383,2197.52783203125,2.33999991416931,0.0,0.0589255653321743,0.0,0.0,988.333068847656,49.9543037414551,0.0,0.297450453042984,1.0,49.5354919433594,0.313336908817291,0.144337564706802,0.0,-0.144292622804642,1.0,0.0,-0.528990864753723,0.0,0.823738873004913,0.170103460550308,-0.0125471195206046,-0.0442589819431305,0.22113448381424,0.0031556102912873,0.0,1.0,0.00793385040014982,3.0,1.0,0.0,21.0,0.71075838804245,4.0,1.0,0.0,235.329956054688,397.295623779297,21.0,13.8307828903198,297.079993247986,0.226943075656891,6.0,0.0,4.90407609939575,2.0,0.0,0.285714285714286,0.0,82.8873977661133,6.0,1.34960997104645,0.0
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,6.0,0.0,0.0,1.65096366405487,4.0,0.0,1.31037068367004,51.8168,3.08400011062622,8.01139736175537,0.0,0.503506600856781,1.0,0.0,1.0,0.0,0.0,0.272395461797714,5.28181600570679,14.9713554382324,0.0,0.0,1.0,0.146868407726288,6.0,0.0,0.0,1.0,0.0,34.9693794250488,1.60304808616638,9.93495178222656,1.46831023693085,6.0,-0.358396351337433,1.0,0.0,1.72230970859528,0.0,0.5,20.23,141.499038696289,0.0,11.9985313415527,5.0,-116.521812438965,5.27966690063477,0.24446576833725,0.0,1.25955617427826,9.35337162017822,-22.4836597442627,0.483654141426086,12.0,0.0,5.40970230102539,0.0,5.83056926727295,493.019989013672,3.82292246818542,60.0,1.65096366405487,2.33410310745239,110.0,238.451202392578,0.0,5.85380077362061,1.8916779756546,196.360107421875,1.0,1.31037068367004,1.13111865520477,0.102886565029621,16.0,0.0,14.6316909790039,11.0926885604858,0.416503101587296,3.0,1.0,0.0,5.0,0.0,0.0,1.56154644489288,6.60284423828125,2.56960010528564,0.25,3.3431,0.0,0.0,0.0,53.7625923156738,0.0,0.292257726192474,0.0,0.0,3.0,0.0833333358168602,189.0,10.0833333333333,0.0,-44.2724876403809,3.39506172839506,0.0,-8.5426721572876,10.0833330154419,0.0,2.49307479224377,6.0,0.0240562614053488,3.3950617313385,48.2951164245605,3.0,0.0500636547803879,2.49307489395142,8.31315803527832,4.27858734130859,29.2503089904785,0.0,0.0,4.58496236801147,0.237825751304626,0.127109050750732,7.0,4.32339096069336,0.0,0.627585351467133,2.11644005775452,20.4872226715088,0.516804814338684,1.15395152568817,14.2838296890259,0.0,0.0291951075196266,0.84147435426712,0.0,22.5676593780518,2.9506402015686,12.0,0.353064090013504,1.0,23.4996452331543,331.655120849609,1.5,2.99169087409973,0.15523587167263,14.2355670928955,761.038146972656,0.0,2.72568082809448,3.91468596458435,0.26457804441452,853.201232910156,0.0,0.0,1.98176753520966,2.63161587715149,0.872890949249268,1161.56921386719,0.288675129413605,3.0,1.0,1.0,979.30615234375,25.0,0.599679350852966,20.2299995422363,60.0,32.2940483093262,0.0,1.0,96.952163696289,595.306640625,2.33999991416931,0.0,0.144337564706802,0.0,0.0,312.881927490234,15.9876337051392,0.0,0.0887349471449852,1.0,33.5763473510742,0.372414648532867,0.0,0.0,-0.0199520103633404,1.0,0.0,-0.306676506996155,0.0,0.741685152053833,0.0680413842201233,-0.045547753572464,-0.0591752789914608,0.170103460550308,0.0203751716762781,0.0,3.0,0.00658525573089719,0.0,0.0,0.0,12.0,3.67568922042847,0.0,0.0,0.0,90.599594116211,74.6070709228516,12.0,4.21466970443726,171.561995506287,0.435182571411133,3.0,0.0,1.90531659126282,1.0,0.0,0.0833333333333333,0.0,55.1842002868652,1.0,0.82426518201828,0.0
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,9.0,1.26491105556488,0.0,3.96540641784668,5.0,0.0,0.0,58.355,1.79200005531311,12.7901792526245,0.0,0.416696012020111,0.0,,0.0,0.0,2.0,0.376195251941681,8.02524852752686,1.13824474811554,0.0,0.0,2.0,0.295095503330231,6.0,0.0,0.0,6.0,0.0,15.9979267120361,0.505391359329224,9.432354927063,0.676681220531464,6.0,-0.313052445650101,0.0,,0.716039001941681,0.0,0.444444447755814,52.6,184.614974975586,0.0,11.8900003433228,4.0,-266.657196044922,4.7785701751709,0.220590472221375,0.0,1.28084707260132,11.9662551879883,-27.8053359985352,0.487955808639526,16.0,,7.70190715789795,,6.14408445358276,660.039978027344,4.8246955871582,72.0,4.75757694244385,3.94007611274719,210.0,350.149108886719,0.0,9.16719913482666,2.69946551322937,505.754119873047,0.0,0.0,1.52689099311829,0.0730952844023705,22.0,,21.0528984069824,15.0716981887817,0.939217805862427,2.0,0.800000011920929,,8.0,,,0.227670907974243,2.35745310783386,1.53540003299713,0.0,2.04,,0.0,,98.7254638671875,2.0,0.0448895953595638,0.0,0.0,4.0,0.0,446.0,14.0625,0.0,-142.598693847656,7.35,0.0,-14.8692951202393,14.0625,,4.0768,6.0,0.0277777779847383,7.34999990463257,86.3693923950195,4.0,0.0277777779847383,4.07679986953735,9.35660743713379,5.13541078567505,33.6631011962891,0.0,,5.0,0.299450755119324,0.161509335041046,12.0,2.98652410507202,0.0,0.654773056507111,1.91775572299957,19.0978755950928,0.945751786231995,1.25680637359619,17.9925518035889,2.0,0.028183825314045,0.739975929260254,0.0,23.5414905548096,1.94548285007477,16.0,0.347360581159592,,25.3209190368652,448.394714355469,0.111111111938953,3.19577264785767,0.168736919760704,26.6492881774902,771.171447753906,0.0,2.58189058303833,4.3730788230896,0.203545659780502,855.117126464844,0.0,0.0,0.743570029735565,1.83659911155701,0.838490664958954,1091.85131835938,0.0,0.0,0.0,4.0,1121.61254882812,30.0,0.248005643486977,52.5999984741211,72.0,83.3466415405273,,4.0,165.534133911133,968.364685058594,2.33999991416931,0.200000002980232,0.0,0.0,0.0,772.411315917969,41.8204536437988,0.0,0.545748293399811,0.0,42.8770332336426,0.345226943492889,0.0,0.0,-0.363224506378174,0.0,0.0,-0.498644530773163,0.0,0.728590309619904,0.0833333358168602,0.191436752676964,-0.0519955158233643,0.096225045621395,-0.029384208843112,0.0,2.0,-0.327122509479523,0.0,0.0,,16.0,0.0768148377537727,4.0,0.0,0.0,187.247177124023,270.459136962891,16.0,8.0598030090332,208.127994537354,0.216043516993523,2.0,0.0,3.83002877235413,,0.0,0.375,0.0,61.0800018310547,6.0,0.934901773929596,0.200000002980232
-InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,8.0,0.666666686534882,0.0,3.87917613983154,5.0,0.0,0.0,52.6605,2.16899991035461,7.81698703765869,0.0,0.438517242670059,3.0,0.0,0.0,0.0,1.0,0.379868626594543,5.3065185546875,3.22467660903931,0.0,0.0,0.0,0.285535275936127,6.0,0.0,0.0,3.0,0.0,34.9710578918457,1.16525530815125,9.85549354553223,1.13314759731293,6.0,-0.333389431238174,0.0,1.0,1.51129293441772,0.0,0.5,49.36,303.74658203125,0.0,11.9985437393188,6.0,-401.199127197266,3.7121114730835,0.259133398532867,0.0,1.37364995479584,10.7151784896851,-53.0747299194336,0.555264055728912,14.0,0.0,6.50290775299072,0.0,6.1345329284668,179.059997558594,4.30905485153198,66.0,0.908560276031494,2.90312910079956,168.0,119.699424743652,0.0,7.42111539840698,2.36031723022461,158.103210449219,1.0,0.0,1.38072717189789,0.0631706789135933,18.0,0.0,9.60003471374512,14.6050586700439,0.611921787261963,4.0,1.0,0.0,7.0,0.0,0.0,0.614465534687042,2.15208911895752,1.46700000762939,0.0,1.7755,0.0,0.0,1.0,128.620269775391,1.0,0.145718693733215,0.0,0.0,1.0,0.0,318.0,12.0714285714286,0.0,-169.886169433594,5.18559556786704,0.0,-22.4742813110352,12.0714282989502,0.0,3.59183673469388,6.0,0.020833333954215,5.18559551239014,132.086318969727,2.0,0.0793735086917877,3.59183669090271,9.02719783782959,4.62962436676025,26.3599643707275,1.0,0.0,4.80735492706299,0.257984787225723,0.311931908130646,7.0,3.60075283050537,0.0,0.282679319381714,2.34347581863403,39.4616661071777,0.373372763395309,1.34579718112946,21.1835803985596,1.0,0.0344909615814686,0.911625981330872,0.0,33.1453514099121,2.33358860015869,14.0,0.406637728214264,1.0,42.568286895752,291.359680175781,0.0,2.55570721626282,0.13314488530159,32.4479637145996,836.866333007812,0.0,0.0,3.85326457023621,0.216135889291763,937.42529296875,0.0,0.0,1.28202176094055,0.0,0.688068091869354,1227.66320800781,0.0,0.0,0.0,2.0,1117.76635742188,19.0,0.284517794847488,46.5299987792969,66.0,27.4190998077393,0.0,3.0,-184.047149658203,712.489624023438,1.67999994754791,0.0,0.0,0.0,0.0,559.302368164062,14.317684173584,0.0,0.462374329566956,0.0,67.6797866821289,0.717320680618286,0.0,0.0,-0.165841609239578,1.0,0.0,-0.94746232032776,0.0,0.782510221004486,0.0555555559694767,-0.205116018652916,-0.125340014696121,0.205950379371643,0.18231463432312,0.0,0.0,-0.00785452965646982,0.0,0.0,0.0,14.0,3.05193471908569,2.0,0.0,0.0,50.6862411499023,66.9481658935547,14.0,6.18445348739624,250.44399356842,0.252183794975281,2.0,0.0,2.01666378974915,3.0,0.0,0.214285714285714,0.0,57.8325004577637,3.0,0.493804395198822,0.5
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,4.0,0.0,0.0,0.0,7.0,0.0,0.0,33.6194,0.637000024318695,8.25307655334473,0.0,0.556155681610107,1.0,0.0,0.0,0.0,2.0,0.401517361402512,5.96753597259521,1.65246880054474,0.0,0.0,0.0,0.104480937123299,0.0,0.0,0.0,2.0,0.0,34.9693794250488,1.06066012382507,8.78575325012207,1.55622899532318,0.0,-0.349392712116241,0.0,0.0,0.400891870260239,0.0,0.5,0.0,96.7329788208008,0.0,11.9985771179199,0.0,-57.8262825012207,5.4026575088501,0.292301028966904,0.0,1.54944539070129,5.91421365737915,-14.0229969024658,0.591772377490997,7.0,1.0,3.06066012382507,0.0,3.31066012382507,319.019989013672,1.0,28.0,1.0,0.75,38.0,276.364044189453,0.0,0.0,0.0,165.208450317383,0.0,0.0,0.0,0.10469239205122,4.0,0.0,17.2716903686523,10.3794937133789,0.0,0.0,1.0,0.0,3.0,0.0,0.0,2.20710682868958,0.136530250310898,-0.369500011205673,0.5,0.9314,0.0,0.0,0.0,36.0907859802246,0.0,0.0,1.0,0.0,2.0,0.0,46.0,7.0,0.0,-21.5748138427734,2.34375,0.0,-5.23193836212158,7.0,0.0,6.0,0.0,0.0,2.34375,2.82743334770203,0.0,0.0,6.0,6.25521373748779,3.92310404777527,20.7483081817627,0.0,0.0,3.80735492706299,0.172239571809769,0.00757827935740352,0.0,4.54182052612305,0.0,0.740729689598083,1.46155202388763,15.0727415084839,0.442802906036377,1.20267558097839,8.6164779663086,0.0,0.0278198234736919,0.0,0.0,10.1179227828979,0.75,6.0,0.0,0.0,6.44227266311646,370.269592285156,1.5,1.0,0.0,8.85521221160889,346.570983886719,0.0,2.44948983192444,0.25,0.10148011893034,337.362945556641,0.0,0.0,1.56066012382507,0.0,0.992421746253967,381.983642578125,0.353553384542465,0.0,0.0,0.0,188.636016845703,20.0,0.0,0.0,28.0,30.4498615264893,0.0,0.0,179.631057739258,102.967315673828,1.78999996185303,0.0,0.0,0.0,0.0,223.034729003906,14.8672761917114,0.0,0.164992839097977,0.0,24.4024906158447,0.259270310401917,0.0,0.0,-0.106648869812489,0.0,0.0,-0.154989928007126,0.0,0.66730785369873,0.0,-0.0220172274857759,-0.0375853888690472,0.0,0.0825010687112808,0.0,3.0,-0.0363313965499401,0.0,0.0,0.0,6.0,0.0574454292654991,0.0,0.0,0.0,103.110595703125,61.6387786865234,6.0,3.87255811691284,109.5149974823,0.584441304206848,2.0,0.0,1.42150628566742,1.0,0.0,0.333333333333333,0.0,32.1301002502441,2.0,0.864034354686737,0.0
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,7.0,0.666666686534882,0.0,2.40685200691223,6.0,0.0,0.0,47.2355,1.54100000858307,9.05056571960449,0.0,0.439611256122589,1.0,0.0,0.0,0.0,0.0,0.36310401558876,6.34801006317139,1.72605586051941,0.0,0.0,0.0,0.359264522790909,6.0,0.0,0.0,3.0,0.0,34.9688529968262,0.550152063369751,8.65615940093994,0.541674971580505,6.0,-0.33412167429924,0.0,1.0,0.525110840797424,0.0,0.428571432828903,49.36,218.933364868164,1.0,11.9886016845703,6.0,-266.375061035156,3.92936563491821,0.276045292615891,1.0,1.42160534858704,9.8449354171753,-34.2573738098145,0.618890106678009,13.0,0.0,6.09222412109375,0.0,5.59480619430542,328.040008544922,3.88818764686584,60.0,3.53277564048767,2.57175087928772,144.0,203.184722900391,0.0,6.28519821166992,1.87254202365875,247.213775634766,1.0,0.0,1.10182154178619,0.117518499493599,15.0,0.0,13.1328630447388,14.5742378234863,0.553838074207306,2.0,0.75,0.0,6.0,0.0,0.0,0.427579373121262,0.681615352630615,0.825600028038025,0.0,0.857199999999999,0.0,0.0,1.0,92.4157409667969,1.0,0.0215165745466948,0.0,0.0,1.0,0.0,262.0,11.0769230769231,0.0,-112.441734313965,5.0242214532872,0.0,-14.4606580734253,11.0769233703613,0.0,3.7037037037037,6.0,0.0277777779847383,5.02422142028809,101.539909362793,4.0,0.0428372696042061,3.70370364189148,7.78435516357422,4.12189674377441,26.4271373748779,1.0,0.0,4.70043992996216,0.181087762117386,0.240548580884933,7.0,2.99212765693665,0.0,0.481345683336258,1.6918066740036,23.0361614227295,0.585650742053986,0.975118100643158,16.2801055908203,1.0,0.0345264449715614,0.564120888710022,0.0,23.6704959869385,1.92735350131989,13.0,0.28332856297493,1.0,21.7807807922363,320.578186035156,0.0,1.82243645191193,0.0945765152573586,16.8799991607666,634.539489746094,0.0,0.854574024677277,2.34208154678345,0.236988395452499,691.6591796875,0.0,0.0,1.0618349313736,1.70914804935455,0.759451448917389,857.682006835938,0.0,0.0,0.0,2.0,733.721923828125,22.0,0.235702261328697,46.5299987792969,60.0,39.0154571533203,0.0,3.0,-15.7486400604248,524.53466796875,2.00999999046326,0.0,0.0,0.0,0.0,513.588806152344,18.8990497589111,0.0,0.38379779458046,0.0,48.8316116333008,0.51865428686142,0.0,0.0,-0.153553768992424,1.0,0.0,-0.631043910980225,0.0,0.735978245735168,0.0833333358168602,-0.150664940476418,-0.0811558961868286,0.142258897423744,0.123567394912243,0.0,1.0,0.0386367365717888,0.0,0.0,0.0,13.0,0.491895735263824,2.0,0.0,0.0,85.767951965332,104.353408813477,13.0,6.15204954147339,191.548995018005,0.273010402917862,3.0,0.0,1.6389467716217,1.0,0.0,0.230769230769231,0.0,53.0596008300781,3.0,1.0636088848114,0.5
-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%29,8.0,0.63245552778244,0.0,3.14734530448914,5.0,1.0,1.43721640110016,61.4688,2.06800007820129,9.99067115783691,0.0,0.425356298685074,0.0,,1.0,0.0,1.0,0.479872852563858,5.40241718292236,1.47134637832642,0.0,0.0,1.0,0.283414870500565,6.0,1.0,0.0,2.0,0.0,15.9983062744141,1.08976674079895,9.2446813583374,1.63325119018555,6.0,-0.357960015535355,0.0,,1.84952402114868,0.0,0.5,51.05,131.252883911133,0.0,11.996711730957,5.0,-183.823028564453,4.74211311340332,0.155559614300728,1.0,1.56163215637207,11.7591485977173,-23.9965782165527,0.656403005123138,16.0,,7.51596832275391,,7.43650150299072,784.039978027344,5.36593198776245,84.0,3.14734530448914,4.44936418533325,208.0,324.746429443359,0.0,6.85405731201172,3.6977527141571,454.815704345703,1.0,1.51967132091522,2.29166650772095,0.141873240470886,22.0,,21.5501041412354,19.1103744506836,1.52478992938995,3.0,1.0,,7.0,0.0,,1.09919619560242,1.71767234802246,1.31060004234314,0.144337564706802,2.3227,,0.0,,59.8512229919434,0.0,0.0328614637255669,0.0,0.0,2.0,0.0,425.0,12.4567474048443,0.0,-83.8231735229492,4.704,0.0360843911767006,-10.9424228668213,12.4567470550537,,2.83111111111111,6.0,0.135100573301315,4.7039999961853,102.428276062012,3.0,0.190714806318283,2.83111119270325,9.65008163452148,5.16204738616943,34.6278953552246,0.0,,5.0,0.317380607128143,0.224623754620552,11.0,4.39117097854614,0.0,0.712164282798767,2.44751119613647,18.6833953857422,0.997404396533966,1.81172013282776,18.9928302764893,1.0,0.0419087782502174,1.22671377658844,0.0,29.2060451507568,2.73729491233826,17.0,0.60541707277298,,25.2652988433838,353.571044921875,0.595275402069092,4.53355503082275,0.323538035154343,21.6570148468018,902.191467285156,0.0,2.70229744911194,6.39498090744019,0.202323764562607,1052.16345214844,0.0,0.0,1.96519804000854,3.10280632972717,0.775376260280609,1517.44091796875,0.25,1.56827390193939,0.0,4.0,1305.22058105469,31.0,0.136082768440247,51.0499992370605,84.0,63.5532569885254,,4.0,193.493560791016,1047.15185546875,2.33999991416931,0.333333343267441,0.0,0.0,0.0,638.638732910156,29.2820472717285,0.0,0.422109037637711,1.0,43.1069526672363,0.287835687398911,0.0833333358168602,0.0,-0.309886932373047,1.0,0.0,-0.403121292591095,0.0,0.624947071075439,0.341746121644974,0.124199606478214,-0.0526241548359394,0.58547580242157,0.0409429334104061,0.0,3.0,-0.165384143590927,0.0,1.0,,17.0,0.90988177061081,2.0,1.0,0.0,148.08415222168,207.395660400391,17.0,8.71431732177734,206.135994911194,0.240300014615059,0.0,0.0,3.17084527015686,,0.0,0.117647058823529,0.0,63.7770004272461,2.0,1.41740894317627,0.0
-InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,8.0,0.0,0.0,4.24264049530029,6.0,0.0,0.0,73.421,2.65599989891052,12.2269201278687,0.0,0.407899677753448,0.0,0.0,0.0,0.0,0.0,0.571580469608307,5.57797002792358,5.01873254776001,0.0,0.0,2.0,0.214124411344528,12.0,1.0,0.0,4.0,0.0,15.9949188232422,1.02157700061798,11.5166311264038,1.30304384231567,12.0,-0.279361307621002,0.0,1.0,1.68163049221039,0.0,0.5,20.31,200.030288696289,1.0,11.8500003814697,10.0,-241.233200073242,5.60958337783813,0.0921530053019524,0.0,1.40282487869263,12.9578189849854,-16.7224960327148,0.423344761133194,18.0,0.0,8.69837760925293,0.0,7.4766640663147,990.02001953125,6.04701137542725,88.0,13.9952611923218,4.72607946395874,231.0,345.269287109375,0.0,14.2708406448364,3.88240218162537,416.389007568359,0.0,0.0,2.071697473526,0.14981484413147,26.0,0.0,21.522518157959,19.0578136444092,1.43432748317719,2.0,1.0,0.0,7.0,0.0,0.0,0.540930271148682,3.38817644119263,1.84070003032684,0.0,2.9067,0.0,0.0,0.0,109.07642364502,1.0,0.113993309438229,0.0,0.0,0.0,0.0,575.0,14.409972299169,0.0,-131.544357299805,6.9632,0.0,-9.11876964569092,14.4099721908569,0.0,3.75,12.0,0.0641500279307365,6.96320009231567,29.6100425720215,10.0,0.0370370373129845,3.75,10.7063150405884,6.00955057144165,41.3974800109863,0.0,0.0,5.16992521286011,0.393981158733368,0.0543005056679249,6.0,4.48704481124878,0.0,0.633173584938049,2.95353531837463,19.1344566345215,0.763596832752228,2.02678084373474,19.8306484222412,1.0,0.034949254244566,1.42042076587677,0.0,26.0517425537109,2.47874140739441,19.0,0.662008166313171,0.0,27.660737991333,515.689514160156,0.5,3.66945195198059,0.376480937004089,27.9931087493896,1192.95935058594,0.0,3.47665739059448,5.67989349365234,0.17748561501503,1365.228515625,1.0,0.0,0.970227897167206,2.55577230453491,0.945699512958527,1817.49609375,0.0,0.0,0.0,2.0,1875.41162109375,35.0,0.367711216211319,20.3099994659424,88.0,107.358428955078,0.0,2.0,145.238998413086,1727.71813964844,3.0,0.0,0.0,0.0,0.0,657.622192382812,45.91162109375,0.0,0.207722350955009,0.0,35.7803077697754,0.366826415061951,0.0,0.0,-0.12873138487339,0.0,0.0,-0.442386567592621,0.0,0.681207716464996,0.20412415266037,0.0487277060747147,-0.030666621401906,0.117851130664349,-0.024456487968564,0.0,2.0,0.00293182791210711,0.0,0.0,0.0,19.0,0.535841584205627,2.0,0.0,0.0,188.275192260742,227.056747436523,19.0,10.3922176361084,222.181994438171,0.231572359800339,2.0,0.0,4.81717586517334,0.0,0.0,0.210526315789474,0.0,81.9279022216797,4.0,1.83177411556244,0.0
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,6.0,0.0,0.0,0.5,4.0,0.0,0.0,44.6301,1.56599998474121,7.96642971038818,0.0,0.469967782497406,0.0,0.0,0.0,0.0,1.0,0.393877029418945,5.80738162994385,6.88931226730347,0.0,0.0,1.0,0.0901185944676399,6.0,0.0,0.0,2.0,0.0,14.0030784606934,0.321975260972977,8.71650695800781,0.439826399087906,6.0,-0.327222406864166,0.0,0.0,0.377862244844437,0.0,0.5,27.64,81.2176666259766,1.0,11.8500003814697,5.0,-59.8702926635742,5.5550389289856,0.29673632979393,2.0,1.40159749984741,7.39734125137329,-8.89732933044434,0.537752628326416,10.0,0.0,4.7876935005188,0.0,4.13358497619629,439.010009765625,2.5294828414917,44.0,7.73231601715088,2.08950853347778,92.0,272.720611572266,0.0,5.63817358016968,1.45456779003143,201.038314819336,1.0,0.0,0.595522046089172,0.0892045870423317,9.0,0.0,13.5516910552979,14.9770002365112,0.319035589694977,1.0,1.0,0.0,5.0,0.0,0.0,0.353553384542465,0.271649450063705,0.521200001239777,0.0,0.8595,0.0,0.0,0.0,28.7460403442383,0.0,0.0,0.0,0.0,1.0,0.0,126.0,8.1,0.0,-21.1903877258301,4.0,0.0,-3.14910531044006,8.10000038146973,0.0,3.11111111111111,6.0,0.0320750139653683,4.0,15.5214309692383,5.0,0.0226804614067078,3.11111116409302,6.24855852127075,3.58316898345947,25.6083087921143,0.0,0.0,4.32192802429199,0.181813657283783,0.0438534989953041,6.0,2.66700649261475,0.0,0.770531535148621,1.40050220489502,10.3599882125854,0.56800389289856,0.985878348350525,10.1661853790283,0.0,0.0423152893781662,0.564235091209412,0.0,12.3323707580566,0.642228543758392,10.0,0.214650183916092,0.0,9.16618537902832,338.416839599609,0.0,1.04188847541809,0.097739204764366,7.33237028121948,518.048767089844,0.0,1.46086823940277,1.09341299533844,0.160715565085411,547.326354980469,0.0,0.0,0.61237245798111,1.15470051765442,0.956146478652954,637.277465820312,0.0,0.0,0.0,0.0,488.340484619141,23.0,0.0,26.0200004577637,44.0,27.5116672515869,0.0,0.0,191.502944946289,331.228759765625,2.33999991416931,0.0,0.0,0.0,1.0,260.908599853516,13.5677127838135,0.0,0.0299612805247307,1.0,23.8743305206299,0.229468435049057,0.0,0.0,-0.00714539038017392,0.0,0.0,-0.169154614210129,0.0,0.765105187892914,0.102062076330185,-0.0102679599076509,-0.0251380819827318,0.0721687823534012,0.0014676081482321,0.0,1.0,0.000889695598743856,0.0,0.0,0.0,10.0,3.74023604393005,1.0,0.0,0.0,96.5262603759766,71.1551513671875,10.0,5.30093383789062,122.105997085571,0.443858057260513,3.0,0.0,1.44840562343597,0.0,0.0,0.2,0.0,48.119800567627,2.0,0.710642039775848,0.0
-InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,22.0,0.5,0.0,3.01175236701965,24.0,0.0,1.18259084224701,143.936,9.92399978637695,21.4402275085449,0.0,0.389300644397736,0.0,0.0,1.0,0.0,3.0,0.541743397712708,10.8443250656128,3.06707215309143,1.0,0.0,6.0,0.288710474967957,0.0,0.0,0.0,10.0,0.0,15.9959306716919,2.71184825897217,11.4060335159302,3.53364133834839,0.0,-0.315497189760208,1.0,1.0,3.44261074066162,0.0,0.5,26.3,236.249969482422,0.0,11.8900003433228,12.0,-471.144805908203,4.48968553543091,0.129345059394836,3.0,1.35441744327545,24.8551597595215,-27.6246452331543,0.423373430967331,33.0,0.0,15.5625867843628,0.0,13.8665323257446,4569.02001953125,10.1511459350586,152.0,19.1707859039307,6.88434457778931,1141.0,616.891174316406,0.0,18.6885356903076,4.19538545608521,1230.24389648438,0.0,2.57501292228699,3.26522040367126,0.162066146731377,44.0,0.0,48.7886924743652,24.7417945861816,1.74521541595459,0.0,1.0,0.0,21.0,0.0,0.0,1.89205646514893,49.1232757568359,7.00880002975464,0.176776692271233,8.696,0.0,0.0,1.0,201.554565429688,1.0,0.249318152666092,0.0,0.0,7.0,0.0510310381650925,4618.0,31.030303030303,0.0,-401.953002929688,16.6316928069227,0.0,-23.5677223205566,31.0303039550781,0.0,13.0375735626981,0.0,0.0441941730678082,16.6316928863525,75.8932952880859,0.0,0.158098042011261,13.0375738143921,21.8660202026367,11.7496709823608,84.169303894043,0.0,0.0,6.04439401626587,0.332140445709229,0.0889574885368347,21.0,9.44122123718262,0.0,0.723082184791565,5.81564903259277,34.5489387512207,1.44201683998108,3.73140048980713,33.9962768554688,7.0,0.0290008224546909,1.98293280601501,0.0,44.4386520385742,4.92043304443359,33.0,1.41013729572296,0.0,45.6604614257812,777.247863769531,2.87451529502869,6.3897385597229,0.529545068740845,38.6641845703125,2321.62646484375,0.0,16.7392387390137,6.55721378326416,0.144716680049896,2520.07885742188,0.0,0.0,2.74146008491516,8.3827018737793,0.911042511463165,3157.11083984375,0.20412415266037,1.49277532100677,0.0,2.0,3101.64038085938,75.0,0.534517824649811,26.2999992370605,152.0,429.423614501953,0.0,2.0,380.641204833984,2660.9443359375,4.65000009536743,0.0,0.0833333358168602,0.0,0.0,1701.388671875,139.649566650391,0.0,0.286501944065094,0.0,52.3664398193359,0.276917785406113,0.0,0.0,-0.205071851611137,0.0,0.0,-0.552247166633606,12.0,0.676844000816345,0.0589255653321743,0.116259053349495,-0.0323799252510071,0.218443363904953,-0.0611844472587109,0.0,8.0,0.00548312906175852,4.0,0.0,0.0,33.0,0.95574027299881,2.0,0.0,0.0,526.295227050781,1049.57165527344,33.0,21.1082439422607,404.338989257812,0.158144548535347,17.0,0.0,7.12116670608521,0.0,0.0,0.303030303030303,0.0,151.312805175781,10.0,3.47473502159119,0.0
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,5.0,0.0,0.0,2.38110160827637,0.0,1.0,0.0,40.029,-0.0860000029206276,6.61931705474854,0.0,0.55251282453537,0.0,1.0,0.0,0.0,0.0,0.117647103965282,3.59903860092163,11.7994890213013,0.0,2.0,1.0,0.285629063844681,6.0,0.0,0.0,0.0,0.0,31.9720706939697,1.03281950950623,11.0832548141479,1.45228886604309,6.0,-0.343721181154251,0.0,2.0,1.43801152706146,0.0,0.400000005960464,75.11,209.633483886719,0.0,11.8500003814697,5.0,-227.79817199707,5.6937141418457,0.157788142561913,0.0,1.26548099517822,8.76758480072021,-37.7556037902832,0.59532105922699,12.0,0.0,5.61099052429199,0.0,5.72479391098022,192.050003051758,4.40215826034546,66.0,3.96540641784668,3.94350004196167,105.0,158.021713256836,0.0,5.55315780639648,2.81080460548401,171.714263916016,1.0,0.0,1.36740863323212,0.0275418981909752,18.0,0.0,13.262035369873,17.7708950042725,0.844240128993988,2.0,0.666666686534882,0.0,4.0,0.0,0.0,0.542526960372925,0.153663992881775,-0.391999989748001,0.0323152802884579,1.2099,0.0,0.0,0.0,77.0728378295898,1.0,0.11712346971035,0.0,0.0,0.0,0.00932861771434546,170.0,8.59171597633136,0.0,-83.7511825561523,2.75,0.048472922295332,-13.8810434341431,8.59171581268311,0.0,1.33136094674556,6.0,0.145005211234093,2.75,71.5217437744141,4.0,0.182958841323853,1.33136093616486,6.38743495941162,4.05389451980591,22.059965133667,0.0,0.0,4.58496236801147,0.428740590810776,0.194534838199615,12.0,3.26986527442932,0.0,0.4298095703125,2.35721158981323,20.8111476898193,0.467052459716797,1.71350407600403,22.3943252563477,1.0,0.0483357645571232,0.994844377040863,0.0,28.7728691101074,2.80213809013367,13.0,0.430215120315552,1.0,26.8850765228271,296.133453369141,0.0,4.93283939361572,0.219275966286659,17.5436458587646,851.110656738281,0.0,0.0,6.51542568206787,0.262807488441467,1011.07263183594,0.0,0.0,1.54011297225952,0.0,0.805465161800385,1511.94177246094,0.20412415266037,0.0,0.0,4.0,1207.29064941406,17.0,0.428855359554291,71.620002746582,66.0,19.8688945770264,0.0,4.0,-51.6117630004883,650.422912597656,1.67999994754791,0.0,0.0833333358168602,0.0,0.0,399.512451171875,11.3874855041504,0.0,0.272041648626328,1.0,55.526496887207,0.5701904296875,0.0680413842201233,0.0,-0.165845021605492,1.0,0.0,-0.619597315788269,0.0,0.659144639968872,0.383682519197464,0.149628207087517,-0.102692969143391,0.684640526771545,-0.182315424084663,0.0,0.0,0.0627093464136124,0.0,1.0,0.0,13.0,0.369884043931961,4.0,1.0,0.0,58.0975074768066,63.1316413879395,13.0,6.53356218338013,178.14799785614,0.3162781894207,0.0,0.0,2.83796977996826,0.0,0.0,0.0,0.0,45.9813995361328,0.0,0.182308554649353,0.94494080543518
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,5.0,0.5,0.0,6.08364343643188,2.0,0.0,0.0,48.031,1.74300003051758,7.19337558746338,0.0,0.503972232341766,2.0,0.0,0.0,0.0,0.0,0.291861206293106,3.80650591850281,2.67050671577454,0.0,0.0,1.0,0.314170777797699,6.0,0.0,0.0,2.0,0.0,34.9698524475098,0.953509449958801,9.91376113891602,1.27276432514191,6.0,-0.346962630748749,0.0,1.0,1.48338282108307,0.0,0.400000005960464,49.36,232.980102539062,0.0,11.9962921142578,5.0,-292.912872314453,4.54649305343628,0.14687617123127,0.0,1.30219960212708,10.0080718994141,-42.1856842041016,0.50636613368988,13.0,0.0,6.07458591461182,0.0,5.42538833618164,205.050003051758,4.2009105682373,62.0,1.0,3.55964088439941,107.0,185.85871887207,0.0,4.74510288238525,2.40202164649963,233.669799804688,1.0,0.0,0.84684157371521,0.0658454746007919,20.0,0.0,10.2732419967651,15.1928234100342,0.480059146881104,4.0,0.666666686534882,0.0,4.0,0.0,0.0,0.486501425504684,1.4563661813736,1.20679998397827,0.0,1.3655,0.0,0.0,1.0,97.5811080932617,1.0,0.0984921529889107,0.0,0.0,0.0,0.0,226.0,11.0769230769231,0.0,-122.683288574219,4.48148148148148,0.0,-17.669002532959,11.0769233703613,0.0,2.26843100189036,6.0,0.020833333954215,4.48148155212402,107.777755737305,2.0,0.0661673992872238,2.26843094825745,8.18619728088379,4.08468055725098,24.8467578887939,1.0,0.0,4.70043992996216,0.404986292123795,0.257325112819672,10.0,3.05700969696045,0.0,0.443747580051422,2.08938550949097,30.7489147186279,0.557899057865143,1.39634561538696,18.2318420410156,1.0,0.0362736769020557,0.856650769710541,0.0,27.9097862243652,2.37329196929932,13.0,0.244910433888435,1.0,35.0153160095215,311.061065673828,0.0,4.11451005935669,0.100036710500717,37.8123054504395,765.266784667969,0.0,0.447213590145111,5.51226091384888,0.234850436449051,872.808410644531,0.0,0.0,1.05193173885345,1.61098504066467,0.742674887180328,1178.14831542969,0.0,0.0,0.0,2.0,1164.56408691406,19.0,0.331264495849609,46.5299987792969,62.0,26.7177696228027,0.0,3.0,-47.1213874816895,794.781677246094,1.78999996185303,0.0,0.0,0.0,0.0,526.582702636719,14.2719888687134,0.0,0.414149522781372,0.0,57.3785095214844,0.556252419948578,0.0,0.0,-0.179846987128258,1.0,0.0,-0.699345111846924,0.0,0.77512526512146,0.0555555559694767,0.0126771638169885,-0.100720569491386,0.182469829916954,-0.167819365859032,0.0,1.0,0.161904260516167,0.0,0.0,0.0,13.0,0.443143755197525,2.0,0.0,0.0,77.844841003418,97.8699798583984,13.0,6.36334419250488,214.99099445343,0.274989813566208,0.0,0.0,2.91321849822998,2.0,0.0,0.153846153846154,0.0,53.0308990478516,2.0,0.473651200532913,0.5
-InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,12.0,0.400000005960464,0.0,7.13593721389771,8.0,0.0,0.0,89.4827,3.97699999809265,17.0114765167236,0.0,0.503627300262451,0.0,0.0,0.0,0.0,9.0,0.480304330587387,12.0816736221313,2.15802073478699,0.0,0.0,1.0,0.168947696685791,0.0,2.0,1.0,6.0,0.0,31.9725723266602,1.58955371379852,10.9640026092529,2.61138033866882,0.0,-0.297542214393616,0.0,2.0,3.32676243782043,0.0,0.5,80.7,146.246429443359,2.0,11.9985370635986,3.0,-225.934707641602,4.9214653968811,0.282655417919159,6.0,1.5616409778595,15.9493827819824,-31.4097785949707,0.577709317207336,22.0,0.0,10.66823387146,0.0,8.8524751663208,2038.05004882812,7.11196231842041,106.0,8.3165111541748,6.21246337890625,403.0,448.381652832031,0.0,16.4871616363525,4.68354272842407,692.700500488281,1.0,0.0,3.1129903793335,0.115135245025158,33.0,0.0,34.9685897827148,15.7768354415894,2.0134174823761,0.0,1.0,0.0,11.0,0.0,0.0,0.628559231758118,0.750475704669952,-0.866299986839294,0.0,3.2731,0.0,0.0,1.0,86.9622344970703,0.0,0.141514807939529,0.0,0.0,5.0,0.0,1086.0,18.3402646502836,0.0,-134.347122192383,9.33333333333333,0.0,-18.6771373748779,18.3402652740479,1.0,4.99671268902038,0.0,0.212861090898514,9.33333301544189,75.6113891601562,0.0,0.170400381088257,4.99671268463135,14.4681510925293,9.57429885864258,54.3294105529785,0.0,0.0,5.45943164825439,0.17465752363205,0.127157434821129,8.0,7.28036165237427,0.0,0.754053950309753,5.69771766662598,30.8111476898193,1.1649307012558,4.63077735900879,28.0554981231689,4.0,0.0265322737395763,3.5913724899292,0.0,35.8306770324707,2.68069767951965,23.0,1.98993325233459,0.0,39.6610488891602,519.016723632812,0.142857149243355,4.97807788848877,1.34679663181305,42.7083549499512,1601.94946289062,0.0,3.05166077613831,6.81432247161865,0.108553983271122,1829.66186523438,0.0,0.0,1.08251559734344,2.15865564346313,0.87284255027771,2444.97412109375,0.0,0.0,0.0,5.0,2567.93286132812,49.0,0.296023726463318,,106.0,152.699493408203,0.0,5.0,302.135223388672,2340.74169921875,2.77999997138977,0.0,0.0,0.0,0.0,918.63525390625,65.3796920776367,0.0,0.385847330093384,1.0,47.1866149902344,0.245946049690247,0.0,0.0,-0.0798235014081001,1.0,0.0,-0.37995970249176,0.0,0.747515738010406,0.157617628574371,-0.050405390560627,-0.0528225637972355,0.234186708927155,-0.134456500411034,0.0,2.0,-0.0170368682593107,4.0,0.0,0.0,23.0,0.327732145786285,2.0,1.0,0.0,266.620330810547,411.899169921875,23.0,9.38134956359863,298.257994651794,0.192325428128242,4.0,0.0,2.97118258476257,0.0,0.0,0.260869565217391,0.0,86.5752029418945,6.0,1.95862054824829,0.25
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,5.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,25.3616,0.88400000333786,4.79052114486694,0.0,0.534305214881897,0.0,0.0,0.0,0.0,0.0,0.274444580078125,3.38616585731506,12.8647203445435,0.0,0.0,0.0,0.187503814697266,6.0,0.0,0.0,0.0,0.0,15.9959192276001,0.118306443095207,6.34719038009644,0.088967464864254,6.0,-0.344446092844009,0.0,0.0,0.0860826075077057,0.0,0.400000005960464,66.24,168.543472290039,0.0,11.9989995956421,2.0,-159.280990600586,4.37246894836426,0.280135333538055,0.0,1.31542420387268,5.98312759399414,-36.7469749450684,0.506674468517303,8.0,0.0,3.78769373893738,0.0,3.3650438785553,88.0400009155273,2.30453038215637,36.0,1.0,1.4267463684082,58.0,144.780456542969,0.0,2.82842707633972,1.30473780632019,136.82389831543,2.0,0.0,0.333333343267441,1.48038714620213e-09,7.0,0.0,5.69282817840576,22.7768363952637,0.0,2.0,0.666666686534882,0.0,4.0,0.0,0.0,0.115470051765442,0.00831743981689215,0.0912000015377998,0.0,-0.1122,0.0,0.0,0.0,52.8087043762207,2.0,0.0,0.0,0.0,0.0,0.0,62.0,6.125,0.0,-49.9065475463867,2.52,0.0,-11.5137071609497,6.125,0.0,1.8,6.0,0.0166666675359011,2.51999998092651,152.741271972656,2.0,0.01490711979568,1.79999995231628,3.94355487823486,2.00511074066162,13.5111722946167,0.0,0.0,4.0,0.293152868747711,0.487486749887466,8.0,1.24973106384277,0.0,0.462079167366028,0.6363884806633,10.2689142227173,0.436685115098953,0.31819424033165,9.35654258728027,0.0,0.0726942121982574,0.185819894075394,0.0,12.4358568191528,0.81649661064148,8.0,0.0298142395913601,2.0,9.10348606109619,160.582672119141,0.0,0.760079681873322,0.0,2.66418385505676,256.398010253906,1.0,0.0,1.13807117938995,0.232274770736694,272.112457275391,0.0,0.0,0.577350258827209,0.0,0.512513279914856,321.285400390625,0.0,0.0,2.0,4.0,212.157257080078,12.0,0.0,,36.0,9.54590034484863,0.0,4.0,-23.7630157470703,53.5209732055664,1.46000003814697,0.0,0.0,0.0,0.0,296.104888916016,4.75537919998169,0.0,0.198094815015793,2.0,59.523811340332,0.537920832633972,0.0,0.0,-0.0912953838706017,2.0,0.0,-0.508358836174011,0.0,0.529770731925964,0.0833333358168602,-0.0210751444101334,-0.117281094193459,0.16666667163372,0.0631899237632751,0.0,0.0,-0.0779722630977631,0.0,0.0,0.0,8.0,9.5008897781372,2.0,1.0,2.0,45.3631858825684,42.8702049255371,8.0,7.13652801513672,108.055997848511,0.363418102264404,0.0,0.0,1.4043550491333,0.0,0.0,0.0,0.0,27.1212005615234,0.0,7.09182579328171e-09,0.200000002980232
-InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,9.0,0.0,0.0,3.30192732810974,3.0,1.0,1.43721640110016,65.5829,3.07800006866455,14.3892202377319,0.0,0.358752816915512,0.0,0.0,0.0,0.0,1.0,0.26166445016861,11.1369104385376,4.13829708099365,0.0,0.0,3.0,,6.0,0.0,0.0,2.0,0.0,,1.29027354717255,,2.10364699363708,6.0,,0.0,0.0,2.38561940193176,0.0,0.444444447755814,21.26,115.769309997559,0.0,,6.0,-105.20401763916,,0.330481976270676,0.0,1.12657070159912,11.7591485977173,-9.08004856109619,0.506153404712677,16.0,0.0,7.51596832275391,0.0,7.44143295288086,985.02001953125,5.27386426925659,84.0,3.24283146858215,4.79595565795898,223.0,402.704925537109,0.0,9.20227718353271,3.64696288108826,365.953430175781,0.0,1.56207597255707,2.4912314414978,0.0489096194505692,24.0,0.0,22.9137268066406,15.0898504257202,1.68680465221405,3.0,0.800000011920929,0.0,8.0,0.0,0.0,1.18406677246094,1.65508222579956,1.28649997711182,0.144337564706802,3.8307,0.0,0.0,1.0,60.0234031677246,0.0,0.0625,0.0,0.0,5.0,0.0,425.0,12.4567474048443,0.0,-54.5455741882324,4.704,0.0,-4.70777130126953,12.4567470550537,0.0,2.83111111111111,6.0,0.0420984588563442,4.7039999961853,19.096155166626,3.0,0.108837112784386,2.83111119270325,10.4247560501099,5.76529026031494,38.5442733764648,0.0,0.0,5.0,0.177114427089691,0.0368314422667027,11.0,4.81444072723389,0.0,0.776711523532867,2.76106548309326,17.1344566345215,0.705827653408051,2.21726036071777,17.9965553283691,1.0,0.0291043408215046,1.34949052333832,0.0,26.8272018432617,2.73131132125854,17.0,0.802255868911743,0.0,25.1627388000488,499.378082275391,1.17047572135925,4.94963073730469,0.429923564195633,21.9965553283691,1111.56408691406,0.0,5.01582050323486,6.79439353942871,0.0838930830359459,1295.2197265625,0.0,0.0,1.94968259334564,4.5214262008667,0.963168561458588,1856.58715820312,0.25,1.80720400810242,0.0,2.0,1763.73461914062,34.0,0.164266422390938,,84.0,72.3785171508789,0.0,2.0,286.935607910156,1356.21643066406,2.77999997138977,0.0,0.0,0.0,0.0,471.157470703125,38.0142707824707,0.0,0.221784844994545,1.0,24.1698989868164,0.22328844666481,0.0,0.0,-0.0921007469296455,1.0,0.0,-0.202910795807838,1.0,0.804174184799194,0.116153903305531,-0.0378637462854385,-0.0175130181014538,0.347887694835663,0.0082508884370327,0.0,4.0,-0.0330193378031254,0.0,0.0,0.0,17.0,0.538218200206757,1.0,1.0,0.0,208.792129516602,189.737426757812,17.0,7.8236985206604,198.159995079041,0.380395710468292,2.0,0.0,2.54853844642639,0.0,0.0,0.117647058823529,0.0,43.2781982421875,2.0,0.7037712931633,0.0
-InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,10.0,0.0,0.0,3.92513632774353,3.0,0.0,1.37753260135651,69.3927,1.35099995136261,13.2143411636353,0.0,0.50235903263092,4.0,0.0,1.0,0.0,1.0,0.322559714317322,9.62162303924561,1.46955287456512,0.0,0.0,1.0,0.436829030513763,6.0,0.0,2.0,3.0,0.0,34.9688529968262,1.52401638031006,10.2286138534546,1.81097424030304,6.0,-0.313314467668533,0.0,1.0,1.92012345790863,0.0,0.5,46.92,335.917633056641,2.0,11.9974241256714,5.0,-615.738342285156,3.6351203918457,0.296089828014374,2.0,1.41083264350891,14.9138488769531,-52.5496788024902,0.585913896560669,20.0,0.0,9.34155368804932,0.0,9.11740112304688,776.080017089844,7.18844079971313,104.0,3.92513632774353,5.39546060562134,317.0,309.199676513672,0.0,8.69380855560303,4.07628583908081,566.76416015625,2.0,1.61098504066467,2.67729735374451,0.0587524808943272,33.0,0.0,21.1786918640137,25.7522411346436,2.02689647674561,2.0,1.0,0.0,9.0,0.0,3.0,0.707448959350586,1.06956958770752,1.03419995307922,0.0134987309575081,2.9464,0.0,0.0,0.0,216.706283569336,1.0,0.168842926621437,0.0,0.0,2.0,0.00449957698583603,797.0,16.3718820861678,0.0,-397.223449707031,6.40582726326743,0.0,-33.900707244873,16.3718814849854,0.0,3.62130177514793,12.0,0.0541300922632217,6.40582704544067,97.9076995849609,4.0,0.0933028012514114,3.62130188941956,11.2944574356079,6.34039735794067,37.7413101196289,0.0,0.0,5.32192802429199,0.213127762079239,0.151767283678055,10.0,4.85109949111938,0.0,0.479292154312134,3.57219219207764,34.0733184814453,0.878544330596924,2.26736545562744,26.2200984954834,1.0,0.0399186946451664,1.37162125110626,0.0,43.5361862182617,4.44852209091187,21.0,0.754760503768921,0.0,48.9999122619629,547.209594726562,0.0,6.05244159698486,0.464842200279236,40.5771141052246,1183.64111328125,0.333333343267441,0.783501863479614,7.99207496643066,0.227331206202507,1387.61462402344,1.0,1.0,2.36467933654785,1.22089838981628,0.848232746124268,1940.05639648438,0.288675129413605,0.111111111938953,0.0,3.0,1992.6435546875,33.0,0.786957681179047,,104.0,71.006706237793,0.0,4.0,-26.7179698944092,1578.6201171875,1.89999997615814,0.0,0.144337564706802,0.0,0.0,1182.50244140625,36.7543182373047,0.0,0.594916343688965,1.0,78.3019180297852,0.520707845687866,0.0,0.0,-0.272082686424255,1.0,0.0,-0.954459428787231,0.0,0.694987177848816,0.138888895511627,-0.108447074890137,-0.0814575552940369,0.272249013185501,0.0903846770524979,0.0,1.0,-0.00165700307115912,0.0,0.0,0.0,21.0,0.0,4.0,1.0,0.0,199.470062255859,365.62939453125,21.0,16.6132164001465,294.598992347717,0.170876055955887,0.0,0.0,2.81634283065796,1.0,0.0,0.142857142857143,0.0,72.2846984863281,3.0,0.776375293731689,0.0
-InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,10.0,0.0,0.0,2.18224716186523,3.0,0.0,2.0,83.895,1.83299994468689,15.478063583374,0.0,0.384029179811478,2.0,0.0,1.0,0.0,6.0,0.446622848510742,8.97744655609131,0.905698299407959,0.0,0.0,1.0,0.212457984685898,6.0,0.0,2.0,5.0,0.0,34.970157623291,1.63130581378937,11.5690422058105,2.62685322761536,6.0,-0.341871798038483,0.0,0.0,2.93938231468201,0.0,0.5,49.17,182.873168945312,1.0,11.9985160827637,5.0,-353.505950927734,5.31248760223389,0.185008227825165,4.0,1.29090845584869,15.5791397094727,-25.5746173858643,0.460256487131119,22.0,0.0,10.6269588470459,0.0,9.61647987365723,1563.06994628906,7.83062505722046,116.0,8.59684944152832,6.96333885192871,354.0,403.566375732422,0.0,11.1509618759155,4.74748420715332,780.12060546875,2.0,3.47938084602356,3.71878933906555,0.0951002091169357,32.0,0.0,29.6093463897705,22.9799823760986,2.51125693321228,3.0,1.0,0.0,9.0,0.0,0.0,0.899398744106293,0.0832322463393211,0.288500010967255,0.0294627826660872,3.6534,0.0,0.0,2.0,107.24405670166,0.0,0.100940354168415,0.0,0.0,3.0,0.00850517302751541,1000.0,16.84375,0.0,-207.309875488281,7.26643598615917,0.0899223908782005,-14.9979667663574,16.84375,0.0,3.75308641975309,11.0,0.128707602620125,7.2664361000061,31.9885234832764,3.0,0.173508182168007,3.75308632850647,14.0835390090942,8.34843254089355,49.6666526794434,0.0,0.0,5.45943164825439,0.324888825416565,0.0545470081269741,6.0,6.50120544433594,0.0,0.688163638114929,4.4887170791626,40.0544090270996,1.33026599884033,3.46676063537598,30.4227561950684,0.0,0.0391855947673321,2.03283381462097,0.0,46.2907791137695,3.5301513671875,24.0,1.43963015079498,0.0,45.3567276000977,554.450988769531,0.0,6.55422782897949,0.828609704971313,59.1927146911621,1584.39526367188,0.5,1.84706079959869,8.4313440322876,0.109845764935017,1869.89819335938,1.0,1.41421353816986,1.66026616096497,0.689297556877136,0.945452988147736,2677.78686523438,0.102062076330185,0.200000002980232,0.0,4.0,2576.9951171875,43.0,0.260110020637512,,116.0,147.690124511719,0.0,5.0,220.693206787109,2571.51806640625,2.33999991416931,0.5,0.0416666679084301,0.0,0.0,1133.62658691406,65.7609405517578,0.0,0.54921168088913,0.0,48.5545997619629,0.311836361885071,0.246399641036987,0.0,-0.318835407495499,0.0,0.0,-0.602800369262695,0.0,0.714452743530273,0.373366594314575,-0.0384028926491737,-0.043609980493784,0.523883938789368,0.102309867739677,0.0,1.0,-0.000936301541514695,2.0,0.0,0.0,24.0,0.0,5.0,2.0,0.0,236.667282104492,457.493560791016,24.0,13.4763698577881,325.089992523193,0.176680400967598,3.0,0.0,5.02864980697632,2.0,0.0,0.208333333333333,0.0,87.2169036865234,5.0,1.47196698188782,0.0
-InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,10.0,0.81649661064148,0.0,3.91424512863159,8.0,0.0,3.14734530448914,87.1308,2.28099989891052,13.222806930542,0.0,0.383621096611023,2.0,0.0,1.0,0.0,0.0,0.418278574943542,6.42838287353516,3.34849119186401,0.0,0.0,2.0,0.303271055221558,12.0,1.0,0.0,5.0,0.0,34.969856262207,1.61715066432953,11.9218816757202,1.91883623600006,12.0,-0.371005326509476,0.0,1.0,2.21772146224976,0.0,0.5,46.53,279.055786132812,1.0,11.8500003814697,10.0,-458.666717529297,5.47857570648193,0.1146190315485,1.0,1.22569036483765,16.3280620574951,-33.9743385314941,0.423790752887726,22.0,0.0,10.335259437561,0.0,9.81021308898926,1059.05004882812,7.67780923843384,112.0,8.69190216064453,5.86328792572021,337.0,319.2109375,0.0,15.5898456573486,4.49943161010742,524.667236328125,1.0,3.26598644256592,3.01444935798645,0.122385799884796,36.0,0.0,21.2053127288818,19.2195491790771,1.9277560710907,4.0,1.0,0.0,9.0,0.0,0.0,1.05220520496368,5.61168718338013,2.36890006065369,0.0279508493840694,4.1809,0.0,0.0,1.0,166.949798583984,1.0,0.145252838730812,0.0,0.0,2.0,0.0232923738658428,993.0,18.3402646502836,0.0,-274.405029296875,7.71349862258953,0.0,-20.3257160186768,18.3402652740479,0.0,4.30839002267574,12.0,0.0555555559694767,7.71349859237671,61.0183372497559,8.0,0.0907718539237976,4.30839014053345,13.7276496887207,7.54888582229614,47.3546867370605,0.0,0.0,5.45943164825439,0.391455501317978,0.101991854608059,6.0,6.05113124847412,0.0,0.533559560775757,3.66609668731689,39.7489128112793,0.876978814601898,2.33588099479675,28.2318420410156,1.0,0.0321253873407841,1.64509081840515,0.0,43.906063079834,4.58840990066528,23.0,0.989488005638123,1.0,48.3447151184082,537.248413085938,0.5,6.98256731033325,0.515265464782715,43.8848533630371,1536.28918457031,0.0,2.46885371208191,9.56938934326172,0.1844652146101,1787.08056640625,0.0,0.0,2.07462286949158,2.92173647880554,0.898008167743683,2507.5107421875,0.096225045621395,0.5,0.0,3.0,2666.365234375,38.0,0.733301997184753,46.5299987792969,112.0,119.123542785645,0.0,3.0,40.1551513671875,2432.45239257812,2.77999997138977,0.0,0.164266422390938,0.0,0.0,983.333984375,52.0536231994629,0.0,0.423472315073013,1.0,53.1938896179199,0.466440439224243,0.0,0.0,-0.185796201229095,1.0,0.0,-0.766659200191498,0.0,0.707413196563721,0.16666667163372,-0.103609539568424,-0.056787945330143,0.25,0.134018659591675,0.0,2.0,0.0234984494745731,0.0,1.0,0.0,23.0,0.0,3.0,0.0,0.0,190.973297119141,313.890960693359,23.0,11.4984178543091,323.089991569519,0.225677773356438,3.0,0.0,5.17614030838013,2.0,0.0,0.217391304347826,0.0,95.258399963379,5.0,1.618283867836,0.333333343267441
-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%2C1-3H3,7.0,0.25,0.0,3.30192732810974,8.0,0.0,0.0,75.28,2.22199988365173,10.3749160766602,0.0,0.483302116394043,1.0,,0.0,0.0,4.0,0.29643040895462,4.78018236160278,3.54500365257263,0.0,0.0,2.0,0.229815870523453,6.0,0.0,0.0,7.0,0.0,34.9693794250488,1.07702970504761,11.3913192749023,1.65428960323334,6.0,-0.367807745933533,0.0,,2.10011291503906,0.0,0.428571432828903,29.54,150.479797363281,0.0,11.9985179901123,4.0,-212.503952026367,4.81318712234497,0.0955581441521645,2.0,1.30557477474213,13.5436058044434,-25.3488616943359,0.525842249393463,18.0,,8.68860054016113,,6.6829719543457,1138.0400390625,5.77849531173706,82.0,6.41050004959106,4.55618572235107,199.0,351.178436279297,0.0,11.7720756530762,3.67804598808289,495.925750732422,0.0,0.0,2.2061812877655,0.202459201216698,28.0,,27.1381397247314,15.3892164230347,1.09092390537262,3.0,0.75,,6.0,,,0.403632521629333,1.08284831047058,1.04059994220734,0.0,2.9871,,0.0,,75.4894256591797,1.0,0.088229551911354,0.0,0.0,3.0,0.0,569.0,16.0555555555556,0.0,-106.604354858398,8.22684310018904,0.0,-12.7164649963379,16.0555553436279,,3.99583766909469,6.0,0.0240562614053488,8.22684288024902,43.6011428833008,3.0,0.0447789765894413,3.99583768844604,11.9580812454224,6.6851634979248,42.8598594665527,0.0,,5.16992521286011,0.33679661154747,0.0869140326976776,9.0,4.27240991592407,0.0,0.700035214424133,3.13706588745117,27.6216793060303,0.98857295513153,2.1685688495636,21.446569442749,1.0,0.0306766927242279,1.4793416261673,0.0,26.8893165588379,2.43504238128662,18.0,0.801738023757935,,35.5335540771484,458.057098388672,0.451168537139893,4.17402601242065,0.354189842939377,36.8369598388672,1180.94067382812,0.0,5.12322807312012,6.2009449005127,0.162676706910133,1337.33093261719,,0.0,0.816229462623596,3.27953839302063,0.9130859375,1782.46008300781,0.0,0.0,0.0,3.0,2004.66821289062,38.0,0.252697080373764,29.5400009155273,82.0,79.5431900024414,,3.0,200.698654174805,1867.35388183594,2.55999994277954,0.0,0.0,0.0,0.0,708.4296875,34.0834846496582,0.0,0.433464467525482,0.0,40.7380752563477,0.299964755773544,0.0,0.0,-0.272866606712341,0.0,0.0,-0.423603028059006,0.0,0.773344218730927,0.0680413842201233,0.0924912318587303,-0.0505301393568516,0.135508760809898,-0.09268007427454,0.0,3.0,0.0607315376400948,0.0,0.0,,18.0,0.0,3.0,0.0,0.0,176.171569824219,248.785247802734,18.0,7.72012710571289,249.611993789673,0.260415077209473,2.0,0.0,3.49423670768738,,0.0,0.388888888888889,0.0,77.7130966186523,7.0,2.10049724578857,0.0
-InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,7.0,0.0,0.0,3.78929138183594,0.0,0.0,3.67097783088684,66.5862,1.30099999904633,11.9154348373413,0.0,0.53417956829071,2.0,0.0,2.0,0.0,1.0,0.438996851444244,8.87065029144287,8.56387519836426,0.0,0.0,0.0,0.297366708517075,6.0,0.0,0.0,1.0,0.0,34.9698524475098,3.17748928070068,10.6609010696411,3.86199474334717,6.0,-0.355410128831863,2.0,2.0,4.3005895614624,0.0,0.428571432828903,37.38,274.012451171875,0.0,11.9885129928589,6.0,-313.032989501953,5.56362962722778,0.308350443840027,1.0,1.53878211975098,13.2925291061401,-39.724967956543,0.565605700016022,18.0,0.0,8.29334831237793,0.0,8.84394073486328,655.049987792969,7.66134548187256,108.0,1.79389321804047,6.22451829910278,226.0,241.070663452148,0.0,8.43566703796387,4.30947589874268,275.400177001953,0.0,2.55577230453491,2.95137143135071,0.0866756439208984,31.0,0.0,16.7612762451172,9.5114574432373,1.57623195648193,3.0,0.75,0.0,6.0,0.0,0.0,1.73357236385345,3.74925780296326,1.93630003929138,0.176776692271233,3.3479,0.0,0.0,0.0,141.139175415039,2.0,0.511588871479034,0.0,0.176776692271233,2.0,0.120663210749626,542.0,13.005,0.530330061912537,-161.238006591797,3.76470588235294,0.425698399543762,-20.4616603851318,13.0050001144409,0.0,1.47635524798155,6.0,0.481943398714066,3.76470589637756,72.3009872436523,3.0,0.951298296451569,1.59933364391327,11.4706544876099,6.40211963653564,37.2787246704102,0.0,0.0,5.16992521286011,0.168857097625732,0.140367612242699,11.0,6.28722429275513,0.0,0.468022853136063,4.51534080505371,35.3344345092773,0.534671306610107,3.02415728569031,25.0662136077881,2.0,0.0184658691287041,1.74781429767609,0.0,41.242805480957,5.82714796066284,20.0,1.05126416683197,0.0,42.958797454834,442.782135009766,0.333333343267441,9.2583703994751,0.541323840618134,43.4339790344238,1334.72875976562,0.0,1.84957933425903,13.1276941299438,0.193198636174202,1662.33947753906,1.0,0.0,2.44306230545044,2.58640933036804,0.85963237285614,2409.38549804688,0.20412415266037,2.82842707633972,0.0,3.0,2202.01806640625,29.0,1.09219539165497,,108.0,59.435417175293,0.0,3.0,-32.9417762756348,1665.06970214844,2.33999991416931,0.0,0.235702261328697,0.176776692271233,0.0,588.433166503906,29.0871677398682,0.557677507400513,0.344547629356384,0.0,49.2364234924316,0.531977117061615,0.487938940525055,1.0,-0.163417145609856,0.0,0.0,-0.607733011245728,0.0,0.818414568901062,1.03428184986115,0.133929923176765,-0.0771234109997749,2.47626256942749,-0.233697444200516,0.0,2.0,0.173172414302826,3.0,0.0,0.0,20.0,0.145820081233978,3.0,1.0,0.0,124.171432495117,141.853973388672,20.0,4.89919137954712,273.053993225098,0.244082674384117,0.0,0.0,2.01200580596924,2.0,0.0,0.05,0.0,72.9450988769531,1.0,1.03277790546417,0.25
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,6.0,0.0,0.0,5.08567523956299,0.0,0.0,8.54785442352295,76.098,3.54999995231628,6.4887375831604,0.0,0.439946472644806,7.0,0.0,3.0,0.0,0.0,0.33403292298317,2.94608640670776,9.07792949676514,0.0,0.0,0.0,0.260443121194839,0.0,4.0,0.0,0.0,0.0,34.9749450683594,9.21094512939453,15.644510269165,16.0753898620605,0.0,-0.16647632420063,0.0,0.0,26.106128692627,0.0,0.5,0.0,377.4130859375,3.0,11.9985313415527,4.0,-434.118286132812,7.45921230316162,0.090523049235344,2.0,1.21293008327484,12.8009653091431,-53.3482933044434,0.438950747251511,17.0,0.0,7.70324802398682,0.0,8.45464515686035,304.070007324219,8.77745246887207,108.0,1.0,7.15872097015381,166.0,98.7177734375,0.0,4.47979211807251,5.42301988601685,113.549827575684,0.0,2.03964900970459,3.6037712097168,0.24097703397274,42.0,0.0,8.40603542327881,6.01202249526978,2.03003001213074,0.0,1.0,0.0,5.0,0.0,0.0,2.70293641090393,16.2626686096191,4.0327000617981,0.324377715587616,5.2415,0.0,0.0,0.0,179.698013305664,0.0,2.69271945953369,0.0,0.0,0.0,1.02878987789154,388.0,12.0554016620499,0.0,-206.69709777832,2.93877551020408,0.137066692113876,-25.4007682800293,12.055401802063,0.0,0.900890548692904,0.0,0.685173511505127,2.93877553939819,0.0,0.0,2.18948459625244,0.900890529155731,13.3240051269531,7.55035066604614,36.1939659118652,0.0,0.0,5.08746290206909,0.304992228746414,0.0,2.0,8.28638744354248,0.0,0.207333296537399,8.60579872131348,70.9892730712891,0.238484501838684,6.59653854370117,32.6621627807617,2.0,0.0126268286257982,4.82770586013794,0.0,73.9405517578125,8.76909351348877,19.0,3.05369520187378,0.0,144.78271484375,476.130859375,0.0,15.9072532653809,1.55455756187439,118.978088378906,2293.88208007812,0.0,0.0,26.2001781463623,0.199757322669029,3031.349609375,0.0,0.0,2.61046195030212,0.0,1.0,5338.248046875,0.291666656732559,0.0,0.0,0.0,5204.19580078125,22.0,2.42120456695557,0.0,108.0,29.1366996765137,0.0,0.0,-278.6953125,2816.2841796875,1.78999996185303,0.0,0.863365292549133,0.0,0.0,547.668090820312,13.5314168930054,0.0,0.302197933197021,0.0,59.3603172302246,0.792666733264923,0.179558381438255,2.38110160827637,-0.00938520021736622,0.0,0.0,-0.911762535572052,2.0,0.558619022369385,0.786638617515564,-0.0841009095311165,-0.11204544454813,2.36799788475037,-0.153267174959183,0.0,0.0,0.0142642995342612,0.0,0.0,0.0,19.0,0.0,0.0,0.0,0.0,47.0025787353516,54.0645790100098,19.0,2.86250948905945,368.280990600586,0.143333062529564,0.0,0.0,1.97901463508606,7.0,0.0,0.0,0.0,75.8010025024414,0.0,1.56363677978516,0.0
-InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,8.0,0.666666686534882,0.0,3.87917613983154,6.0,0.0,0.0,52.2455,2.11800003051758,8.96114444732666,0.0,0.399171143770218,2.0,0.0,0.0,0.0,0.0,0.279921889305115,6.41513919830322,0.565120100975037,0.0,0.0,0.0,0.359272480010986,6.0,0.0,0.0,3.0,0.0,34.9698524475098,0.849579513072968,9.60191631317139,0.92309421300888,6.0,-0.334051907062531,0.0,1.0,1.03878808021545,0.0,0.5,49.36,258.545593261719,1.0,11.9886016845703,6.0,-331.278259277344,3.97564196586609,0.28691291809082,1.0,1.23557090759277,10.7151784896851,-42.0757446289062,0.556477844715118,14.0,0.0,6.50290775299072,0.0,6.11259078979492,302.049987792969,4.42175436019897,66.0,1.65096366405487,2.827956199646,168.0,164.32551574707,0.0,6.58555555343628,2.205730676651,210.552719116211,1.0,0.0,1.2748931646347,0.0989346876740456,18.0,0.0,12.4596557617188,10.1830701828003,0.5791956782341,3.0,1.0,0.0,7.0,0.0,0.0,0.582126975059509,1.42635250091553,1.19430005550385,0.0,1.5106,0.0,0.0,1.0,109.331451416016,1.0,0.0600924119353294,0.0,0.0,1.0,0.0,316.0,12.0714285714286,0.0,-140.088012695312,5.18559556786704,0.0,-17.7926158905029,12.0714282989502,0.0,3.59183673469388,6.0,0.0240562614053488,5.18559551239014,93.3504257202148,3.0,0.0643754005432129,3.59183669090271,8.84089851379395,4.60551023483276,27.9403438568115,1.0,0.0,4.80735492706299,0.18518140912056,0.220753863453865,7.0,3.51669716835022,0.0,0.388594806194305,2.07590556144714,31.7489147186279,0.497912287712097,1.26468169689178,19.2318420410156,1.0,0.024080790579319,0.750403881072998,0.0,29.5739707946777,2.51532387733459,14.0,0.359954923391342,1.0,31.6162414550781,329.520660400391,0.0,2.44182443618774,0.132234662771225,27.5642414093018,776.630920410156,0.0,0.646330416202545,3.46788930892944,0.225037544965744,861.397155761719,0.0,0.0,1.26007962226868,1.85053586959839,0.779246151447296,1109.24572753906,0.0,0.0,0.0,2.0,1002.97418212891,22.0,0.353553384542465,46.5299987792969,66.0,36.2033081054688,0.0,3.0,-94.2200622558594,695.629150390625,1.89999997615814,0.0,0.0,0.0,0.0,541.830993652344,17.8041839599609,0.0,0.414854943752289,0.0,52.2588119506836,0.611405193805695,0.0,0.0,-0.15866807103157,1.0,0.0,-0.783402502536774,0.0,0.953249633312225,0.0680413842201233,-0.177628308534622,-0.0995001643896103,0.184195280075073,0.185659170150757,0.0,1.0,-0.0368339642882347,0.0,0.0,0.0,14.0,0.332624971866608,2.0,0.0,0.0,69.4885101318359,89.0366592407227,14.0,4.3061261177063,227.001994132996,0.257707685232162,3.0,0.0,1.65943741798401,2.0,0.0,0.214285714285714,0.0,57.7757987976074,3.0,0.886568069458008,0.5
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,5.0,0.0,0.0,0.333333343267441,8.0,0.0,0.0,39.6968,1.44000005722046,5.85551834106445,0.0,0.564125061035156,0.0,0.0,0.0,0.0,0.0,0.53586220741272,3.61636400222778,7.2235221862793,0.0,0.0,0.0,0.184833839535713,0.0,0.0,2.0,3.0,0.0,31.973424911499,0.167705103754997,8.92097949981689,0.0838525518774986,0.0,-0.283420979976654,0.0,0.0,0.154426276683807,0.0,0.400000005960464,149.36,203.569442749023,0.0,11.9986572265625,0.0,-241.210983276367,5.98243761062622,0.213199496269226,0.0,1.69790041446686,6.56891393661499,-35.0911560058594,0.597913086414337,8.0,0.0,3.62589764595032,0.0,3.3650438785553,113.059997558594,1.32136726379395,30.0,0.0,0.666666686534882,56.0,154.243881225586,0.0,0.0,0.666666686534882,182.764755249023,4.0,0.0,0.0,0.138059422373772,5.0,0.0,11.1192417144775,23.2051906585693,0.0,0.0,0.666666686534882,2.0,4.0,0.0,0.0,0.335410207509995,1.22235131263733,1.1055999994278,0.0,-0.1902,0.0,0.0,0.0,72.8398590087891,0.0,0.0,2.0,0.0,0.0,0.0,74.0,8.0,0.0,-86.3085021972656,3.9375,0.0,-12.5560836791992,8.0,0.0,7.2,0.0,0.0,3.9375,59.7295303344727,0.0,0.0,7.19999980926514,5.68328142166138,2.59164071083069,17.7207584381104,0.0,0.0,4.0,0.244341254234314,0.166929304599762,6.0,1.84164083003998,2.0,0.431073606014252,0.522910177707672,21.6954574584961,0.510782420635223,0.230205103754997,11.3642997741699,2.0,0.0648527890443802,0.211977556347847,0.0,17.5062026977539,0.577350258827209,7.0,0.0,0.0,9.94690418243408,298.083801269531,0.0,0.333333343267441,0.0,7.67194080352783,463.039764404297,1.0,0.0,0.666666686534882,0.159442588686943,444.935516357422,0.0,0.0,0.81649661064148,0.0,0.833070695400238,444.795806884766,0.0,0.0,0.0,6.0,293.127532958984,14.0,0.0,149.360000610352,30.0,19.2925281524658,0.0,6.0,-49.3255577087402,228.941986083984,1.01999998092651,0.0,0.0,0.0,0.0,423.975738525391,9.25422382354736,0.0,0.127752795815468,6.0,58.2963485717773,0.568926393985748,0.0,0.0,-0.081574983894825,6.0,0.0,-0.674125194549561,0.0,0.445820510387421,0.0,-0.00648657139390707,-0.098071128129959,0.0,0.0625286996364594,0.0,0.0,-0.0573898293077946,0.0,0.0,0.0,7.0,5.27668619155884,4.0,0.0,0.0,55.1905174255371,65.3956604003906,7.0,8.30312728881836,144.184001922607,0.23834852874279,0.0,0.200000002980232,1.43074464797974,0.0,1.63299322128296,0.428571428571429,0.0,34.782600402832,3.0,0.80840939283371,0.0
-InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,25.0,7.85780143737793,0.0,0.0,3.0,0.0,8.43344783782959,240.8297,1.62100005149841,,0.0,,0.0,0.0,3.0,0.0,6.0,,,,2.0,0.0,1.0,0.264355838298798,0.0,5.0,0.0,13.0,0.0,16.0111293792725,7.03544282913208,12.1156044006348,10.2175445556641,0.0,-0.392454624176025,0.0,3.0,12.8930768966675,0.0,0.479999989271164,239.87,,18.0,11.8900003433228,4.0,,4.04265022277832,,20.0,,49.6367340087891,,,66.0,0.0,30.7581310272217,0.0,29.67991065979,18210.1796875,23.9019260406494,344.0,7.85652256011963,19.3440189361572,2593.0,,0.0,33.2530250549316,14.743631362915,,5.0,3.52173233032227,10.0000848770142,,124.0,0.0,110.647766113281,,6.86442995071411,0.0,0.923076927661896,0.0,24.0,0.0,0.0,3.93277454376221,6.1370153427124,-2.47729992866516,0.19832518696785,1.1966,0.0,0.0,9.0,,2.0,0.69092470407486,1.0,0.0,12.0,0.0359928272664547,20549.0,58.5696282293636,0.0,,25.0956734847771,0.0,,58.5696296691895,0.0,14.5880490700435,0.0,0.0729258581995964,25.0956726074219,,0.0,0.257648050785065,14.5880489349365,41.5266075134277,23.4467678070068,153.224227905273,0.0,0.0,7.04439401626587,,,6.0,19.9492092132568,0.0,,14.0400400161743,79.5259628295898,,10.3356018066406,78.1329498291016,3.0,,6.7848014831543,0.0,120.710205078125,15.0467081069946,69.0,4.0680136680603,5.0,148.128128051758,,8.62070846557617,24.0956211090088,2.3083975315094,161.290588378906,4781.43408203125,0.0,16.1263046264648,35.5588073730469,,5630.22021484375,1.0,0.0,7.14507865905762,35.9142837524414,,8122.3515625,0.525238394737244,5.77380418777466,0.0,17.0,9444.3603515625,147.0,2.01844692230225,,344.0,,0.0,17.0,,10029.58203125,4.76000022888184,4.57831048965454,0.201184466481209,0.0,0.0,,,0.0,2.41405749320984,6.0,,,0.0,0.727928221225739,-1.02771043777466,6.0,0.0,,4.0,,0.126311302185059,-0.511655390262604,,0.620830178260803,0.242509827017784,0.0,14.0,0.259362131357193,4.0,5.0,0.0,69.0,,18.0,4.0,0.0,,,69.0,,862.517977714539,,2.0,0.0,,0.0,0.0,0.188405797101449,0.0,239.149795532227,13.0,,2.57018876075745
-InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,13.0,1.06904494762421,0.0,2.40685200691223,6.0,0.0,0.0,65.384,1.22899997234344,21.3013439178467,0.0,0.3956618309021,0.0,0.0,0.0,0.0,4.0,0.332316488027573,18.2973518371582,1.79815065860748,0.0,0.0,1.0,0.311906933784485,6.0,0.0,0.0,8.0,0.0,15.9979295730591,0.430390179157257,8.5560359954834,0.451420277357101,6.0,-0.312348306179047,0.0,2.0,0.458333313465118,0.0,0.461538463830948,65.49,183.572525024414,0.0,11.8900003433228,3.0,-303.644195556641,4.57796335220337,0.394232273101807,2.0,1.33395159244537,13.3804693222046,-36.8500938415527,0.605973243713379,18.0,0.0,8.6850700378418,0.0,6.91388463973999,919.049987792969,5.45201110839844,80.0,4.98904466629028,3.80665445327759,336.0,408.829254150391,0.0,9.0792064666748,2.85095953941345,676.237487792969,0.0,0.0,1.79790842533112,0.0480924732983112,23.0,0.0,25.6525192260742,19.4087715148926,1.27131330966949,2.0,0.857142865657806,0.0,12.0,0.0,0.0,0.231216385960579,1.39428865909576,-1.18079996109009,0.0,2.2152,0.0,0.0,2.0,108.748695373535,3.0,0.0246471762657166,0.0,0.0,4.0,0.0,721.0,16.0555555555556,0.0,-179.879364013672,8.99173553719008,0.0,-21.8300609588623,16.0555553436279,0.0,5.68047337278106,6.0,0.0215165745466948,8.99173545837402,141.620025634766,3.0,0.0215165745466948,5.68047332763672,10.6406850814819,5.98922491073608,38.5234794616699,0.0,0.0,5.16992521286011,0.0929311737418175,0.239060774445534,12.0,3.70395278930664,0.0,0.690121591091156,2.08288264274597,21.4578647613525,1.14151835441589,1.1821516752243,20.3249225616455,2.0,0.0327628515660763,0.748760044574738,0.0,26.0400447845459,2.04044008255005,18.0,0.382964849472046,0.0,27.7602214813232,450.781768798828,0.0769230797886848,2.58874797821045,0.19477005302906,23.9298534393311,817.49853515625,0.0,2.83364534378052,3.03473854064941,0.188497796654701,884.193603515625,0.0,0.0,0.804737865924835,1.29867160320282,0.760939240455627,1082.75354003906,0.0,0.0,0.0,5.0,1072.11938476562,35.0,0.235702261328697,,80.0,115.400100708008,0.0,5.0,225.256729125977,891.766784667969,2.33999991416931,0.142857149243355,0.0,0.0,0.0,979.881652832031,56.9930458068848,0.0,0.642045915126801,0.0,56.2588653564453,0.309878408908844,0.0,0.0,-0.395910680294037,0.0,0.0,-0.512564599514008,0.0,0.761473953723907,0.0833333358168602,0.0619498901069164,-0.0622045584022999,0.096225045621395,0.0142170591279864,0.0,2.0,0.10186567902565,2.0,0.0,0.0,18.0,1.24488031864166,5.0,1.0,1.0,242.191192626953,400.604309082031,18.0,11.4977912902832,234.145994186401,0.188477098941803,3.0,0.0,1.97955894470215,0.0,0.0,0.444444444444444,0.0,64.8467025756836,8.0,1.02443432807922,0.142857149243355
-InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,8.0,0.0,0.0,4.38093566894531,2.0,1.0,0.0,48.7105,-0.363000005483627,9.48985481262207,0.0,0.451235264539719,0.0,0.0,0.0,0.0,1.0,0.268420904874802,6.51465749740601,3.21237993240356,0.0,0.0,0.0,0.19209398329258,0.0,1.0,2.0,1.0,1.0,14.0251932144165,0.62560361623764,9.22929763793945,0.734743475914001,0.0,-0.382705956697464,0.0,0.0,0.678908050060272,0.0,0.5,117.6,152.955642700195,3.0,11.9780206680298,0.0,-252.32795715332,4.48631525039673,0.264864891767502,3.0,1.29072284698486,10.1293916702271,-37.2046318054199,0.571066617965698,14.0,0.0,6.70270872116089,0.0,6.04317855834961,547.059997558594,4.41835975646973,72.0,0.819827675819397,3.76251220703125,178.0,303.962219238281,0.0,4.89979791641235,2.16770505905151,501.440582275391,4.0,0.0,1.62332665920258,0.114893533289433,19.0,0.0,15.7584838867188,26.016300201416,0.850607395172119,0.0,1.0,0.0,7.0,0.0,0.0,0.436728298664093,3.61380100250244,-1.90100002288818,0.0,-0.66072,0.0,1.0,0.0,69.8881607055664,1.0,0.0448895953595638,0.0,0.288675129413605,1.0,0.0,306.0,10.5155555555556,0.129099443554878,-115.293151855469,4.24489795918367,0.0,-16.9994602203369,10.5155553817749,0.0,2.17283950617284,6.0,0.0853830575942993,4.24489784240723,134.715423583984,0.0,0.0930871739983559,2.53439998626709,7.6180419921875,4.55460119247437,28.6815166473389,0.0,0.0,4.80735492706299,0.198619931936264,0.294835090637207,6.0,3.52444648742676,1.0,0.66524475812912,1.93553447723389,16.1599273681641,1.09744143486023,1.18822312355042,16.4956665039062,2.0,0.0569386817514896,0.659703195095062,1.0,20.9632377624512,1.94976723194122,15.0,0.368951231241226,0.0,21.6589641571045,322.202423095703,0.0,3.41397762298584,0.188490182161331,21.0708179473877,766.474060058594,1.5,0.0,3.68028807640076,0.114171490073204,889.276672363281,0.0,0.0,1.0157356262207,0.0,0.705164909362793,1091.3017578125,0.0,0.0,0.0,4.0,1053.43530273438,26.0,0.19245009124279,,72.0,44.3157806396484,0.0,4.0,151.006576538086,800.268310546875,1.67999994754791,0.0,0.0,0.288675129413605,1.0,753.7685546875,21.4375133514404,0.20412415266037,0.36295560002327,4.0,63.2209320068359,0.334755212068558,0.0,0.0,-0.150970920920372,3.0,0.0,-0.552239239215851,0.0,0.836702227592468,0.222222223877907,0.119083762168884,-0.0814252123236656,0.344829142093658,-0.367018163204193,0.0,0.0,0.246673852205276,0.0,0.0,0.0,15.0,2.75049519538879,6.0,1.0,0.0,138.885757446289,229.117156982422,15.0,11.8873119354248,180.129997253418,0.190349236130714,0.0,0.75,1.88487422466278,0.0,2.50906777381897,0.0666666666666667,0.0,43.7458000183105,1.0,1.09032297134399,0.0
-InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,22.0,1.70726346969604,0.0,34.8324012756348,2.0,0.0,0.0,198.8427,5.63000011444092,38.6038131713867,0.0,0.449946880340576,0.0,0.0,0.0,0.0,13.0,0.399317443370819,23.5385646820068,1.53302812576294,1.0,0.0,0.0,0.278878808021545,0.0,8.0,0.0,9.0,0.0,16.0034332275391,6.30499792098999,11.9017601013184,10.1143884658813,0.0,-0.378592997789383,0.0,2.0,12.975754737854,0.0,0.5,103.19,169.714172363281,18.0,11.9966011047363,1.0,-704.337707519531,5.06748485565186,0.207310363650322,22.0,1.39353346824646,37.2664909362793,-34.1785888671875,0.544269144535065,52.0,0.0,24.9674968719482,0.0,22.7149143218994,13732.099609375,19.882884979248,280.0,13.6295986175537,17.3329181671143,1859.0,1010.04449462891,0.0,47.6883773803711,13.3954973220825,4191.82666015625,0.0,0.0,10.2548580169678,0.0565777607262135,97.0,0.0,94.9256973266602,36.8303604125977,7.71327543258667,0.0,1.0,0.0,21.0,0.0,0.0,2.58977150917053,6.62238740921021,-2.57340002059937,0.0,5.0378,0.0,0.0,7.0,200.221771240234,1.0,0.661710023880005,1.0,0.0,5.0,0.0,11085.0,41.6288088642659,0.0,-830.948547363281,18.5077660037741,0.174792468547821,-40.3224868774414,41.6288070678711,0.0,9.10374554102259,0.0,0.498836576938629,18.5077667236328,98.1999435424805,0.0,0.919857561588287,9.10374546051025,33.7061424255371,20.9154663085938,129.580307006836,0.0,0.0,6.70043992996216,0.33367508649826,0.083237312734127,3.0,17.816722869873,0.0,0.856145024299622,14.7712125778198,59.330207824707,3.5531222820282,12.1254825592041,62.8120269775391,2.0,0.0312185529619455,8.87255191802979,0.0,92.1873321533203,9.6259937286377,57.0,6.41000366210938,0.0,109.175727844238,1081.55871582031,3.21792125701904,16.4267921447754,4.71031808853149,117.448631286621,4053.92041015625,0.0,12.9379262924194,22.7113475799561,0.0630519837141037,4873.24755859375,1.0,0.0,3.81543040275574,21.8418560028076,0.916762709617615,7144.12158203125,0.0,0.0,0.0,9.0,7900.41064453125,123.0,1.08385252952576,,280.0,1083.58361816406,0.0,9.0,840.330322265625,8123.552734375,4.98000001907349,2.69164729118347,0.0,0.0,0.0,4896.16455078125,382.748199462891,0.0,1.50054204463959,1.0,71.0089492797852,0.14385499060154,0.174792468547821,0.0,-0.788875102996826,1.0,0.0,-0.597018420696259,0.0,0.838832795619965,0.562429130077362,-0.119252011179924,-0.028970830142498,1.15940546989441,0.304907441139221,0.0,9.0,-0.143466517329216,12.0,0.0,0.0,57.0,0.0475895963609219,10.0,2.0,0.0,1191.60876464844,4945.34423828125,57.0,43.4509391784668,662.459982872009,0.0910835489630699,2.0,0.0,12.8811311721802,0.0,0.0,0.157894736842105,0.0,182.957992553711,9.0,2.18411731719971,0.16666667163372
-InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,13.0,0.534522473812103,0.0,4.77054214477539,6.0,0.0,3.25297832489014,98.456,3.62800002098083,16.48752784729,0.0,0.444693297147751,0.0,0.0,2.0,0.0,0.0,0.396825730800629,9.74320030212402,2.65700101852417,0.0,0.0,1.0,0.267379373311996,12.0,1.0,0.0,6.0,1.0,15.9969329833984,4.26772594451904,9.82939720153809,3.899409532547,12.0,-0.310023665428162,2.0,1.0,2.8157069683075,0.0,0.461538463830948,59.32,224.752914428711,2.0,11.8900003433228,11.0,-406.093292236328,4.56293106079102,0.193207740783691,1.0,1.39825856685638,18.9493827819824,-32.9964332580566,0.556739568710327,26.0,0.0,12.2692050933838,0.0,11.8348093032837,1951.0400390625,9.63742923736572,140.0,12.5511426925659,7.50839185714722,567.0,393.811798095703,0.0,15.3599691390991,5.05591869354248,711.55615234375,0.0,2.42374706268311,2.95549368858337,0.0871576368808746,38.0,0.0,30.5937614440918,18.8969421386719,2.33349704742432,3.0,0.857142865657806,0.0,12.0,0.0,0.0,2.06621527671814,9.20333576202393,3.03369998931885,0.288675129413605,5.26898000000001,0.0,1.0,2.0,139.024230957031,1.0,1.00335776805878,0.0,0.144337564706802,4.0,0.577350258827209,1791.0,20.7270408163265,0.649519026279449,-251.194976806641,8.16326530612245,0.866025388240814,-20.4104290008545,20.7270412445068,0.0,4.07756232686981,12.0,0.601240515708923,8.16326522827148,103.769958496094,9.0,0.560620844364166,4.37950420379639,15.5228118896484,8.70123195648193,57.5622406005859,0.0,0.0,5.70043992996216,0.321898698806763,0.167759254574776,13.0,7.81001901626587,0.0,0.636654138565063,5.60309886932373,28.6833953857422,1.15033423900604,3.1741464138031,29.8266448974609,1.0,0.0305496603250504,1.51287472248077,1.0,42.5973892211914,5.98103332519531,28.0,0.737823605537415,0.0,42.3726615905762,514.794738769531,2.28942847251892,7.97088813781738,0.480643481016159,40.4799346923828,1603.03796386719,0.0,4.30509662628174,8.71452522277832,0.147920623421669,1894.60546875,0.0,0.0,2.71531772613525,4.86576175689697,0.832240760326385,2511.3779296875,0.288675129413605,5.65685415267944,0.0,4.0,2329.46630859375,49.0,1.13627588748932,59.3199996948242,140.0,164.133850097656,0.0,4.0,169.058883666992,2065.29345703125,3.44000005722046,0.200000002980232,0.622008442878723,0.144337564706802,0.0,1117.6494140625,73.338020324707,0.660683631896973,0.502260327339172,0.0,51.8933753967285,0.363345831632614,0.910683631896973,1.0,-0.24014288187027,0.0,0.0,-0.656508982181549,0.0,0.530386328697205,1.1217850446701,-0.0226655192673206,-0.0533435456454754,1.34208381175995,0.0870278626680374,0.0,4.0,-0.17551426589489,6.0,0.0,0.0,28.0,0.362848550081253,3.0,0.0,0.0,243.598083496094,440.143524169922,28.0,11.6889810562134,326.245991706848,0.171502381563187,2.0,0.0,5.30731391906738,0.0,0.0,0.214285714285714,0.0,107.650100708008,6.0,1.4370139837265,0.0
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,5.0,0.0,0.0,2.38110160827637,2.0,0.0,0.0,41.177,1.61099994182587,5.4770712852478,0.0,0.432381629943848,2.0,0.0,0.0,0.0,0.0,0.360654205083847,3.20838332176208,23.4209976196289,0.0,0.0,1.0,0.156628549098969,6.0,0.0,0.0,0.0,1.0,34.9701538085938,0.75816535949707,9.6363868713379,0.971701979637146,6.0,-0.256140053272247,0.0,0.0,0.813612163066864,0.0,0.400000005960464,23.79,228.825881958008,0.0,11.9985513687134,5.0,-147.241943359375,4.62959051132202,0.189338356256485,0.0,1.23383247852325,7.56047773361206,-33.639835357666,0.440796583890915,10.0,0.0,4.75321865081787,0.0,3.95757436752319,79.0299987792969,3.25214004516602,46.0,2.94168281555176,2.55553245544434,74.0,171.886123657227,0.0,6.4474196434021,1.23876953125,110.603080749512,0.0,0.0,0.652908384799957,1.28373633945245e-09,13.0,0.0,4.77962112426758,17.2911624908447,0.19245009124279,3.0,0.666666686534882,0.0,4.0,0.0,0.0,0.389826834201813,3.92000389099121,1.97990000247955,0.0,2.86508,0.0,1.0,0.0,91.6932830810547,0.0,0.0818317085504532,0.0,0.0,0.0,0.0,112.0,8.1,0.0,-59.0016174316406,3.40828402366864,0.0,-13.4798860549927,8.10000038146973,0.0,1.75,6.0,0.0240562614053488,3.40828394889832,58.8459587097168,3.0,0.0665826052427292,1.75,6.44705104827881,3.35151720046997,19.7803783416748,0.0,0.0,4.32192802429199,0.414215534925461,0.146853491663933,8.0,2.52286243438721,0.0,0.428951770067215,1.7045065164566,25.7854957580566,0.276016384363174,1.08658933639526,14.0696601867676,0.0,0.0431510992348194,0.433317959308624,1.0,20.9731349945068,1.53953051567078,10.0,0.216540738940239,0.0,25.0427951812744,341.866058349609,0.0,2.45907616615295,0.0380355231463909,24.8331432342529,588.423583984375,0.0,0.0,2.35705637931824,0.243153855204582,652.109436035156,0.0,0.0,0.607487261295319,0.0,0.853146493434906,824.450744628906,0.0,0.0,0.0,1.0,703.993286132812,13.0,0.19245009124279,23.7900009155273,46.0,12.7558908462524,0.0,1.0,-56.9397621154785,316.796356201172,1.89999997615814,0.0,0.0,0.0,0.0,257.845031738281,7.2788200378418,0.0,0.156838670372963,0.0,50.9309959411621,0.571048259735107,0.0,0.0,-0.0218074358999729,0.0,0.0,-0.367450803518295,0.0,0.664060056209564,0.0680413842201233,-0.0151198050007224,-0.0839501544833183,0.184195280075073,-0.108632676303387,0.0,0.0,0.0678894370794296,0.0,0.0,0.0,10.0,13.4508275985718,1.0,0.0,0.0,68.8768310546875,44.3199806213379,10.0,6.92877674102783,168.989995956421,0.398005217313766,0.0,0.0,2.26868796348572,2.0,0.0,0.0,0.0,45.36669921875,0.0,7.03111524558153e-09,0.0
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,6.0,0.0,0.0,7.38313722610474,0.0,0.0,9.59415340423584,78.054,4.1560001373291,6.80662393569946,0.0,0.429523855447769,6.0,0.0,3.0,0.0,1.0,0.40214878320694,3.17463445663452,7.02970314025879,0.0,0.0,0.0,0.260111182928085,0.0,6.0,0.0,0.0,0.0,34.9739570617676,9.48432064056396,15.5414514541626,16.9049129486084,0.0,-0.166057482361794,0.0,0.0,28.0790271759033,0.0,0.333333343267441,0.0,326.071197509766,4.0,11.9985237121582,4.0,-352.419311523438,8.47373390197754,0.0998027771711349,2.0,1.32334041595459,13.0854215621948,-44.4202842712402,0.491667807102203,18.0,0.0,8.27572727203369,0.0,9.15251350402832,535.059997558594,9.63646221160889,120.0,1.88988161087036,8.21460342407227,198.0,196.866394042969,0.0,7.7707200050354,6.56834268569946,212.774139404297,0.0,2.55688285827637,4.79024696350098,0.256413191556931,43.0,0.0,11.2656564712524,9.80415439605713,3.16466569900513,0.0,0.5,0.0,5.0,0.0,0.0,2.75688409805298,9.36849689483643,3.06080007553101,0.324377715587616,5.2702,0.0,0.0,0.0,170.514892578125,0.0,2.70829272270203,0.0,0.0,0.0,1.02878987789154,448.0,11.7959183673469,0.0,-184.293304443359,2.86127547666009,0.230051502585411,-23.2290363311768,11.7959184646606,0.0,0.855424370683894,0.0,0.845332324504852,2.86127543449402,8.08230304718018,0.0,2.54049110412598,0.855424344539642,13.4745693206787,8.04552745819092,39.5343437194824,0.0,0.0,5.16992521286011,0.27718311548233,0.0154555793851614,2.0,8.9014196395874,0.0,0.376462489366531,9.41585636138916,64.2765197753906,0.406882464885712,7.61427307128906,32.7104225158691,2.0,0.0187482293695211,5.89081382751465,0.0,74.0370788574219,9.02845096588135,21.0,4.16053533554077,0.0,139.927490234375,514.855285644531,0.0,16.5834712982178,2.56172347068787,113.313598632812,2413.42651367188,0.0,0.0,27.8911323547363,0.212239563465118,3243.2490234375,0.0,0.0,2.68646693229675,0.0,0.984544396400452,5806.5712890625,0.291666656732559,0.0,0.0,0.0,5480.29931640625,26.0,2.41360354423523,0.0,120.0,32.0832672119141,0.0,0.0,-129.204803466797,3404.0166015625,2.11999988555908,0.0,0.857122421264648,0.0,0.0,565.193481445312,14.8230781555176,0.0,0.254131346940994,0.0,54.224437713623,0.623537480831146,0.279751896858215,2.38110160827637,-0.00357348960824311,0.0,0.0,-0.673922300338745,2.0,0.616876184940338,0.970098853111267,-0.103815689682961,-0.0849437564611435,2.74808025360107,-0.12751305103302,0.0,0.0,0.0828616917133331,1.0,0.0,0.0,21.0,1.7153844833374,0.0,0.0,0.0,102.948844909668,111.267601013184,21.0,5.12696075439453,356.849990844727,0.142608597874641,0.0,0.0,1.88668119907379,6.0,0.0,0.0,0.0,78.0286026000977,0.0,1.74530816078186,0.0
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,8.0,0.0,2.0,5.77347040176392,0.0,0.0,0.0,63.805,0.592999994754791,11.4218416213989,0.0,0.454768389463425,0.0,0.0,0.0,0.0,0.0,0.09523756057024,9.57354736328125,14.1248893737793,0.0,0.0,1.0,0.29090541601181,10.0,0.0,0.0,0.0,0.0,31.9733581542969,1.4838535785675,11.5028448104858,2.09020113945007,11.0,-0.272828996181488,0.0,1.0,2.26133227348328,0.0,0.5,99.33,237.499526977539,0.0,11.998556137085,5.0,-235.083877563477,6.19046831130981,0.378634184598923,0.0,1.03336274623871,10.4138488769531,-26.8402614593506,0.48335674405098,15.0,0.0,7.22034692764282,0.0,7.00652360916138,319.049987792969,5.68994283676147,84.0,1.65096366405487,5.03026342391968,203.0,179.009719848633,0.0,7.05972480773926,4.19219064712524,177.188980102539,0.0,0.0,2.84533095359802,0.00654611364006996,22.0,0.0,14.7172422409058,11.4171514511108,2.11367774009705,3.0,1.0,0.0,7.0,0.0,0.0,0.875813603401184,6.76884269714355,2.60170006752014,0.0,2.5746,0.0,0.0,0.0,98.9207458496094,2.0,0.0916666686534882,0.0,0.0,1.0,0.0,341.0,10.1730103806228,0.0,-97.9146118164062,3.7856,0.1875,-11.1792163848877,10.1730108261108,2.0,1.85123966942149,15.0,0.280807912349701,3.78559994697571,97.3803405761719,3.0,0.280443072319031,1.8512396812439,9.48421573638916,6.03607511520386,30.4027576446533,0.0,0.0,4.90689039230347,0.155274957418442,0.233801156282425,10.0,5.46184968948364,0.0,0.429785698652267,4.03639268875122,28.7499504089355,0.42541429400444,3.20356154441833,24.6759738922119,1.0,0.0274115204811096,2.00973010063171,0.0,44.8041610717773,2.43835973739624,17.0,1.21293890476227,0.0,31.5877819061279,319.12890625,0.0,3.9429612159729,0.850699126720428,24.2846279144287,1284.7685546875,0.333333343267441,1.31037068367004,5.56265640258789,0.261026412248611,1541.76293945312,0.0,0.0,1.24401688575745,1.62648916244507,0.766198873519897,2214.49047851562,0.0,0.0,0.0,3.0,1876.92956542969,21.0,0.16666667163372,,84.0,30.5186748504639,0.0,5.0,-58.4898109436035,1328.30102539062,2.00999999046326,0.0,0.0,0.0,0.0,412.272857666016,17.8273410797119,0.0,0.312437683343887,0.0,38.2574119567871,0.570214331150055,0.096225045621395,0.0,-0.164254426956177,0.0,0.0,-0.56441456079483,0.0,0.883607804775238,0.355904757976532,-0.00729036005213857,-0.0644409731030464,0.584163963794708,-0.105811543762684,0.0,1.0,0.178751662373543,0.0,0.0,0.0,17.0,1.92088937759399,3.0,2.0,2.0,74.5592041015625,73.8008499145508,17.0,4.75534915924072,228.256999015808,0.275543302297592,0.0,0.0,1.77352595329285,0.0,0.0,0.0,0.0,66.8199996948242,0.0,0.0747686699032784,0.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,2.0,0.0,0.0,0.0,3.0,0.0,0.0,27.495,2.75,2.18151497840881,0.0,0.400000005960464,3.0,0.0,0.0,0.0,0.0,0.418747276067734,0.867645025253296,26.8186893463135,0.0,0.0,0.0,0.259139686822891,0.0,0.0,0.0,0.0,0.0,78.91943359375,0.0,10.7978801727295,0.0,0.0,-0.129896730184555,0.0,0.0,0.0,0.0,0.5,0.0,211.349075317383,1.0,11.9998188018799,0.0,-67.3128356933594,7.10049629211426,0.0482944510877132,0.0,1.37104856967926,3.5773503780365,-22.2799205780029,0.552301347255707,4.0,0.0,1.73205077648163,0.0,1.73205077648163,4.03000020980835,0.0,12.0,0.0,0.0,9.0,25.8515777587891,0.0,0.0,0.0,8.23350143432617,0.0,0.0,0.0,0.240091681480408,0.0,2.0,4.09320688247681,2.49348020553589,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.5250928401947,4.09981489181519,2.02480006217957,0.0,2.2986,0.0,0.0,0.0,50.132137298584,0.0,0.0,0.0,0.0,0.0,0.0,9.0,4.0,0.0,-15.9666481018066,1.33333333333333,0.0,-5.28481149673462,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.56607574224472,0.0,0.0,,5.6391658782959,2.92244052886963,10.7067928314209,0.0,0.0,3.0,0.362182378768921,0.00238648476079106,0.0,4.79835081100464,0.0,0.108986109495163,0.0,98.2289352416992,0.0347111262381077,0.0,16.2570877075195,0.0,0.010512113571167,0.0,0.0,83.5319900512695,0.0,3.0,0.0,0.0,0.0,236.634582519531,0.0,0.0,0.0,0.0,284.861633300781,0.0,0.0,0.0,0.706184029579163,242.417053222656,0.0,0.0,0.577350258827209,0.0,0.997613489627838,168.016525268555,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,12.0,4.09437274932861,0.0,0.0,-185.497497558594,0.0,1.24000000953674,0.0,0.0,0.0,0.0,75.5463333129883,1.55380153656006,0.0,0.113729648292065,0.0,24.7733993530273,0.891013860702515,0.0,0.0,-0.084744393825531,0.0,0.0,-0.283780157566071,0.0,0.515992939472198,0.0,0.0278795715421438,-0.093928575515747,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.399753630161285,0.0,0.0,0.0,6.13201093673706,1.95299196243286,3.0,0.591455161571503,207.271997451782,0.406662255525589,0.0,0.0,0.790106236934662,1.0,0.0,0.0,0.0,26.9811992645264,0.0,0.523763537406921,0.0
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,8.0,0.0,0.0,2.38110160827637,4.0,2.0,0.0,54.7514,2.18400001525879,12.3230400085449,0.0,0.397557854652405,1.0,0.0,0.0,0.0,1.0,0.310169696807861,7.84277629852295,2.13500928878784,0.0,0.0,0.0,0.209974110126495,0.0,0.0,3.0,2.0,0.0,34.9693794250488,0.485017627477646,9.27312564849854,0.697168111801147,0.0,-0.262828797101974,0.0,0.0,0.655602872371674,0.0,0.5,69.19,141.335342407227,2.0,11.9985437393188,0.0,-205.220794677734,5.2450704574585,0.227323979139328,1.0,1.26200640201569,10.5520420074463,-19.9296340942383,0.554278910160065,14.0,0.0,6.61339235305786,0.0,5.96255350112915,718.059997558594,3.63973236083984,64.0,0.0,3.40121817588806,166.0,348.081359863281,0.0,1.07456994056702,2.16166663169861,505.418731689453,3.0,0.0,1.70418262481689,0.0649163872003555,16.0,0.0,22.5313129425049,17.1325626373291,0.670489072799683,0.0,1.0,0.0,7.0,0.0,0.0,0.533665716648102,0.434149205684662,0.658900022506714,0.0,0.6209,0.0,0.0,0.0,69.1718826293945,0.0,0.0,0.0,0.0,4.0,0.0,319.0,12.0714285714286,0.0,-100.438484191895,5.77777777777778,0.0,-9.75389575958252,12.0714282989502,0.0,4.38781163434903,6.0,0.0180421955883503,5.77777767181396,38.1998023986816,0.0,0.0365953594446182,4.3878116607666,9.39012813568115,5.11545133590698,32.4286880493164,0.0,0.0,4.80735492706299,0.29865163564682,0.0780516937375069,7.0,3.60706901550293,0.0,0.711216747760773,1.68543088436127,23.5126934051514,1.03269612789154,1.23819923400879,17.6135902404785,2.0,0.0350060872733593,0.682373344898224,0.0,25.9030170440674,1.30262875556946,14.0,0.463609933853149,0.0,21.7315120697021,451.216918945312,0.595275402069092,2.45553708076477,0.144208952784538,25.4038944244385,820.031860351562,4.0612621307373,0.819827675819397,2.7310836315155,0.120288386940956,895.083557128906,0.0,0.0,1.10517168045044,3.46729731559753,0.921948313713074,1123.84509277344,0.0,0.0,0.0,3.0,1023.17156982422,30.0,0.0,,64.0,73.4949035644531,0.0,3.0,206.746017456055,886.213745117188,1.67999994754791,0.0,0.0,0.0,0.0,710.639526367188,38.0818176269531,0.0,0.360783010721207,2.0,37.0621948242188,0.288783252239227,0.0,0.0,-0.337742358446121,2.0,0.0,-0.419317096471786,0.0,0.866917252540588,0.0680413842201233,0.359437346458435,-0.0407211966812611,0.164266422390938,-0.39618182182312,0.0,3.0,0.28693875670433,0.0,0.0,0.0,14.0,0.0,5.0,1.0,0.0,170.356842041016,247.360382080078,14.0,8.3849630355835,201.575996398926,0.18077327311039,2.0,0.0,3.68029594421387,1.0,0.0,0.142857142857143,0.0,54.185001373291,2.0,0.799967169761658,0.0
-InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,12.0,0.0,0.0,3.34162521362305,5.0,0.0,1.99053585529327,88.121,3.38199996948242,16.6347599029541,0.0,0.401062667369843,3.0,0.0,1.0,0.0,0.0,0.426150768995285,12.2839136123657,4.54822778701782,0.0,0.0,2.0,0.306629747152328,12.0,1.0,0.0,5.0,0.0,34.9710578918457,2.23351287841797,13.2532892227173,3.58294439315796,12.0,-0.34965580701828,0.0,0.0,4.0894718170166,0.0,0.5,18.46,250.048858642578,1.0,11.998514175415,10.0,-365.197937011719,4.81477165222168,0.303836405277252,0.0,1.32164323329926,15.4578189849854,-32.2090644836426,0.49442982673645,21.0,0.0,9.9520378112793,0.0,9.26991653442383,949.049987792969,6.95325899124146,106.0,8.69190216064453,5.71030807495117,376.0,315.571899414062,0.0,15.6241292953491,4.30807209014893,460.894775390625,0.0,2.30940103530884,2.70415639877319,0.092348039150238,32.0,0.0,21.490104675293,18.1670875549316,2.21941924095154,4.0,1.0,0.0,11.0,0.0,0.0,2.2430944442749,9.43902683258057,3.07229995727539,0.420848786830902,5.2059,0.0,0.0,2.0,141.432830810547,0.0,0.326477825641632,0.0,0.0,1.0,0.105212196707726,932.0,17.3553719008264,0.0,-206.563537597656,7.51300728407908,0.0,-18.2181148529053,17.3553714752197,0.0,4.48753462603878,12.0,0.0555555559694767,7.51300716400146,37.2788352966309,8.0,0.054755475372076,4.48753452301025,13.9143295288086,7.43434476852417,46.3058967590332,0.0,0.0,5.39231729507446,0.1692034304142,0.065907821059227,7.0,6.88988399505615,0.0,0.557921350002289,3.88025116920471,45.687198638916,0.814847707748413,2.91906452178955,29.1835803985596,0.0,0.0321188494563103,1.80698800086975,0.0,61.3218421936035,3.37696051597595,22.0,0.958912312984467,0.0,45.0387916564941,528.341918945312,0.0833333358168602,5.78261709213257,0.684352219104767,56.085033416748,1633.5625,0.0,2.95115184783936,7.50969409942627,0.190260201692581,1902.03674316406,0.0,0.0,2.20383214950562,1.8851683139801,0.934092164039612,2643.697265625,0.288675129413605,0.28571429848671,0.0,2.0,2704.96557617188,36.0,0.38490018248558,18.4599990844727,106.0,127.517730712891,0.0,2.0,65.5230407714844,2513.65771484375,2.67000007629395,0.100000001490116,0.096225045621395,0.0,0.0,826.092712402344,57.7692565917969,0.0,0.43133157491684,0.0,50.3761520385742,0.442078649997711,0.0,0.0,-0.241818204522133,0.0,0.0,-0.645658671855927,0.0,0.67983466386795,0.16666667163372,-0.00276222778484225,-0.056944627314806,0.214076176285744,0.0342177674174309,0.0,2.0,0.0553606562316418,0.0,0.0,0.0,22.0,0.0,0.0,0.0,0.0,178.494018554688,260.691650390625,22.0,10.2756824493408,330.532991409302,0.238722547888756,2.0,0.0,2.81465840339661,3.0,0.0,0.227272727272727,0.0,97.2703018188477,5.0,1.5361875295639,0.0
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,6.0,0.0,0.0,12.9486093521118,0.0,0.0,10.8432235717773,77.575,3.00500011444092,7.34609842300415,0.0,0.396700859069824,6.0,0.0,3.0,0.0,1.0,0.458064943552017,4.03020048141479,9.57530784606934,0.0,0.0,0.0,0.260110318660736,0.0,6.0,0.0,0.0,0.0,34.9739608764648,9.88798713684082,15.5097017288208,17.6573753356934,0.0,-0.368371039628983,0.0,0.0,29.6060199737549,0.0,0.333333343267441,12.53,334.081726074219,6.0,11.9985237121582,2.0,-422.332183837891,6.51899480819702,0.161463379859924,4.0,1.40765142440796,13.5330152511597,-53.9075622558594,0.552885591983795,19.0,0.0,8.77572727203369,0.0,9.94612407684326,619.070007324219,10.3291788101196,134.0,0.0,8.91876316070557,228.0,153.670211791992,0.0,4.0,7.42002296447754,194.263473510742,0.0,0.908560276031494,5.76198387145996,0.219552531838417,46.0,0.0,13.1816558837891,8.11697959899902,4.07086277008057,0.0,0.5,0.0,5.0,0.0,0.0,2.91401886940002,5.46671152114868,2.33809995651245,0.324377715587616,4.4814,0.0,0.0,1.0,162.949005126953,0.0,2.77244281768799,0.0,0.136082768440247,0.0,1.02878987789154,520.0,11.6370510396975,0.157134845852852,-205.99333190918,2.68698347107438,0.275412440299988,-26.2935180664062,11.6370506286621,0.0,0.757396449704142,0.0,1.21997487545013,2.68698358535767,32.8646087646484,0.0,3.18710446357727,0.79778391122818,13.8828172683716,8.51693153381348,40.3363456726074,0.0,0.0,5.24792766571045,0.231829643249512,0.0673797652125359,2.0,9.5818338394165,0.0,0.315058141946793,10.0797109603882,66.0509872436523,0.398283362388611,8.34370040893555,35.3746070861816,2.0,0.0166416149586439,6.72481441497803,0.0,76.7012634277344,9.5228672027588,23.0,5.05574607849121,0.0,143.923767089844,454.887329101562,0.0,17.3216762542725,3.38407611846924,115.977783203125,2440.63012695312,0.0,0.0,29.225736618042,0.181461408734322,3334.74438476562,0.0,0.0,2.89746475219727,0.0,0.932620227336884,5913.23291015625,0.291666656732559,0.0,0.0,1.0,5680.6748046875,27.0,2.50705695152283,12.5299997329712,134.0,34.5265884399414,0.0,1.0,-180.411499023438,3583.46484375,2.00999999046326,0.0,0.857122421264648,0.235702261328697,0.0,616.595642089844,16.1104946136475,0.272165536880493,0.419459044933319,0.0,62.0245399475098,0.68494188785553,0.319035589694977,2.38110160827637,-0.074646882712841,0.0,0.0,-0.865874886512756,0.0,0.68558406829834,1.53473019599915,-0.100369319319725,-0.110522493720055,3.69101715087891,-0.0783612951636314,0.0,0.0,0.0778457894921303,1.0,0.0,0.0,23.0,0.0,1.0,1.0,0.0,74.9529495239258,94.7523880004883,23.0,3.95907282829285,372.848990440369,0.291356205940247,0.0,0.0,1.70304334163666,6.0,0.0,0.0,0.0,76.1249008178711,0.0,1.61285448074341,0.0
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,4.0,0.0,0.0,0.0,7.0,0.0,0.0,33.6194,0.637000024318695,8.25307655334473,0.0,0.556155681610107,1.0,0.0,0.0,0.0,2.0,0.401517361402512,5.96753597259521,1.65246880054474,0.0,0.0,0.0,0.104480937123299,0.0,0.0,0.0,2.0,0.0,34.9693794250488,1.06066012382507,8.78575325012207,1.55622899532318,0.0,-0.349392712116241,0.0,0.0,0.400891870260239,0.0,0.5,0.0,96.7329788208008,0.0,11.9985771179199,0.0,-57.8262825012207,5.4026575088501,0.292301028966904,0.0,1.54944539070129,5.91421365737915,-14.0229969024658,0.591772377490997,7.0,1.0,3.06066012382507,0.0,3.31066012382507,319.019989013672,1.0,28.0,1.0,0.75,38.0,276.364044189453,0.0,0.0,0.0,165.208450317383,0.0,0.0,0.0,0.10469239205122,4.0,0.0,17.2716903686523,10.3794937133789,0.0,0.0,1.0,0.0,3.0,0.0,0.0,2.20710682868958,0.136530250310898,-0.369500011205673,0.5,0.9314,0.0,0.0,0.0,36.0907859802246,0.0,0.0,1.0,0.0,2.0,0.0,46.0,7.0,0.0,-21.5748138427734,2.34375,0.0,-5.23193836212158,7.0,0.0,6.0,0.0,0.0,2.34375,2.82743334770203,0.0,0.0,6.0,6.25521373748779,3.92310404777527,20.7483081817627,0.0,0.0,3.80735492706299,0.172239571809769,0.00757827935740352,0.0,4.54182052612305,0.0,0.740729689598083,1.46155202388763,15.0727415084839,0.442802906036377,1.20267558097839,8.6164779663086,0.0,0.0278198234736919,0.0,0.0,10.1179227828979,0.75,6.0,0.0,0.0,6.44227266311646,370.269592285156,1.5,1.0,0.0,8.85521221160889,346.570983886719,0.0,2.44948983192444,0.25,0.10148011893034,337.362945556641,0.0,0.0,1.56066012382507,0.0,0.992421746253967,381.983642578125,0.353553384542465,0.0,0.0,0.0,188.636016845703,20.0,0.0,0.0,28.0,30.4498615264893,0.0,0.0,179.631057739258,102.967315673828,1.78999996185303,0.0,0.0,0.0,0.0,223.034729003906,14.8672761917114,0.0,0.164992839097977,0.0,24.4024906158447,0.259270310401917,0.0,0.0,-0.106648869812489,0.0,0.0,-0.154989928007126,0.0,0.66730785369873,0.0,-0.0220172274857759,-0.0375853888690472,0.0,0.0825010687112808,0.0,3.0,-0.0363313965499401,0.0,0.0,0.0,6.0,0.0574454292654991,0.0,0.0,0.0,103.110595703125,61.6387786865234,6.0,3.87255811691284,109.5149974823,0.584441304206848,2.0,0.0,1.42150628566742,1.0,0.0,0.333333333333333,0.0,32.1301002502441,2.0,0.864034354686737,0.0
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,7.0,0.0,0.0,0.0,5.0,0.0,0.0,51.3492,1.94799995422363,10.1334362030029,0.0,0.457913011312485,0.0,0.0,0.0,0.0,7.0,0.489887863397598,7.22234535217285,7.44989252090454,0.0,0.0,0.0,0.261169403791428,0.0,0.0,0.0,3.0,0.0,31.9720706939697,0.577858865261078,9.94882488250732,0.825392305850983,0.0,-0.267496585845947,0.0,1.0,0.962945997714996,0.0,0.428571432828903,45.61,91.8806533813477,0.0,11.8999996185303,0.0,-74.7688751220703,5.82492971420288,0.284543126821518,4.0,1.46687352657318,8.81155490875244,-10.4641132354736,0.519072651863098,12.0,0.0,5.8425350189209,0.0,4.51760244369507,709.030029296875,3.44858479499817,52.0,8.68816184997559,2.5710232257843,130.0,358.326141357422,0.0,2.55709981918335,1.70877695083618,291.591766357422,0.0,0.0,1.19206821918488,0.128014013171196,16.0,0.0,23.8025188446045,11.6903743743896,0.485702246427536,0.0,0.75,0.0,6.0,0.0,0.0,0.223606795072556,0.0911436080932617,-0.301899999380112,0.0,2.6734,0.0,0.0,0.0,41.3652954101562,0.0,0.0559016987681389,0.0,0.0,4.0,0.0,206.0,10.0833333333333,0.0,-33.6614570617676,5.61224489795918,0.0,-4.71101474761963,10.0833330154419,1.0,3.515625,0.0,0.0,5.61224508285522,29.7277126312256,0.0,0.0,3.515625,8.529953956604,5.74569129943848,31.977481842041,0.0,0.0,4.58496236801147,0.159261807799339,0.066031239926815,3.0,4.31544828414917,0.0,0.79591453075409,2.9258987903595,19.2622108459473,0.647684097290039,2.08011984825134,16.1702175140381,1.0,0.0259666759520769,1.43685436248779,0.0,21.2254848480225,1.02022004127502,12.0,0.983522832393646,0.0,20.8344020843506,420.479064941406,0.0,1.37377345561981,0.418756365776062,14.5020313262939,784.076599121094,0.0,1.51917147636414,1.54044008255005,0.320891827344894,831.910400390625,1.0,0.0,0.402368932962418,0.333333343267441,0.933968782424927,961.127075195312,0.0,0.0,0.0,3.0,1049.89172363281,29.0,0.117851130664349,,52.0,48.3722038269043,0.0,3.0,266.445465087891,608.254516601562,2.11999988555908,0.0,0.0,0.0,0.0,366.360626220703,23.1184520721436,0.0,0.208221346139908,0.0,22.1544876098633,0.204085454344749,0.0,0.0,-0.177005678415298,0.0,0.0,-0.166076749563217,0.0,0.731394648551941,0.0,0.144118443131447,-0.0232429038733244,0.0,-0.0687424167990685,0.0,1.0,-0.00669821258634329,2.0,0.0,0.0,12.0,1.14035248756409,2.0,1.0,0.0,161.320861816406,131.276596069336,12.0,5.26308584213257,170.171998023987,0.328635334968567,2.0,0.0,1.61386930942535,0.0,0.0,0.25,0.0,46.2974014282227,3.0,1.29722189903259,0.0
-InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,11.0,0.75,0.0,5.9316611289978,6.0,0.0,1.4816472530365,91.9362,3.57299995422363,21.7214984893799,0.0,0.34039369225502,0.0,0.0,1.0,0.0,3.0,0.348013341426849,16.74880027771,1.38164818286896,0.0,0.0,1.0,0.238312542438507,6.0,0.0,2.0,8.0,0.0,16.0007915496826,2.90659403800964,10.7492237091064,3.50545406341553,6.0,-0.348780900239944,1.0,1.0,2.65460801124573,0.0,0.454545468091965,73.59,141.75032043457,2.0,11.9989995956421,5.0,-296.7138671875,5.07008409500122,0.328302681446075,4.0,1.34832990169525,17.7422771453857,-27.2174110412598,0.65992283821106,24.0,0.0,11.4840421676636,0.0,9.79503440856934,2257.06005859375,8.79161262512207,120.0,3.34538722038269,6.72612142562866,437.0,543.54296875,0.0,9.95123195648193,4.59790468215942,1137.75219726562,2.0,1.85314404964447,2.92516112327576,0.0625567734241486,39.0,0.0,37.3157958984375,28.9171409606934,1.93724417686462,3.0,0.833333313465118,0.0,10.0,0.0,0.0,1.21936345100403,0.101697206497192,-0.318899989128113,0.144337564706802,4.0218,0.0,0.0,3.0,97.1405487060547,1.0,0.237589150667191,0.0,0.0,4.0,0.0510310381650925,1387.0,20.3136,0.0,-203.336013793945,9.08734693877551,0.0481125228106976,-18.6519088745117,20.3136005401611,0.0,4.60117700316885,11.0,0.0721687823534012,9.08734703063965,91.5815048217773,3.0,0.113803200423717,4.60117721557617,15.1410646438599,8.41655445098877,55.7582054138184,0.0,0.0,5.58496236801147,0.166372984647751,0.13363841176033,11.0,6.38476419448853,0.0,0.793153762817383,5.20592308044434,27.8178520202637,1.66024112701416,3.02591371536255,28.0445728302002,1.0,0.0421967357397079,1.62491834163666,0.0,39.2625007629395,4.75842714309692,25.0,0.915609657764435,0.0,44.0101127624512,593.711791992188,1.41252958774567,7.37516307830811,0.490573167800903,46.190746307373,1505.16125488281,0.333333343267441,5.77135133743286,8.31999588012695,0.113800436258316,1739.03552246094,0.0,0.0,1.83119428157806,5.83828783035278,0.866361618041992,2417.63452148438,0.144337564706802,1.57347917556763,0.0,5.0,2426.97827148438,52.0,0.46597146987915,,120.0,192.165908813477,0.0,6.0,401.792663574219,2149.87646484375,2.77999997138977,0.57235711812973,0.0721687823534012,0.0,0.0,1434.46606445312,88.1973419189453,0.0,0.602609217166901,1.0,56.1345520019531,0.206846207380295,0.117851130664349,0.0,-0.282973170280457,1.0,0.0,-0.43297353386879,0.0,0.778353750705719,0.210300281643867,0.0534510537981987,-0.0397164411842823,0.367546856403351,-0.342015713453293,0.0,5.0,0.544021427631378,2.0,0.0,0.0,25.0,1.94690537452698,2.0,1.0,0.0,372.486358642578,779.693908691406,25.0,19.816722869873,308.207992553711,0.166146785020828,5.0,0.0,3.61387062072754,0.0,0.0,0.32,0.0,93.6939010620117,8.0,1.35882675647736,0.0
-InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,15.0,0.400000005960464,0.0,6.38240623474121,9.0,0.0,0.0,96.3467,4.64900016784668,23.5998821258545,0.0,0.514097154140472,1.0,0.0,0.0,0.0,6.0,0.409892380237579,19.8917942047119,5.75883483886719,0.0,0.0,1.0,0.249142155051231,0.0,1.0,1.0,9.0,0.0,34.9688529968262,1.61959934234619,10.8421058654785,2.58987092971802,0.0,-0.374810844659805,0.0,2.0,2.71071481704712,0.0,0.466666668653488,80.7,214.854019165039,2.0,11.9884510040283,4.0,-354.871734619141,5.35697031021118,0.382157683372498,5.0,1.42771589756012,17.2422771453857,-39.0130844116211,0.503726363182068,23.0,0.0,11.027606010437,0.0,9.01656055450439,1895.06005859375,6.73872137069702,104.0,5.75488233566284,5.82631206512451,489.0,443.209045410156,0.0,13.1906394958496,3.69288873672485,732.04296875,1.0,0.0,2.64937853813171,0.0555534772574902,32.0,0.0,34.2953834533691,17.1974868774414,1.58150470256805,0.0,0.875,0.0,14.0,0.0,0.0,0.999350070953369,0.0500864386558533,0.223800003528595,0.0,4.0041,0.0,0.0,1.0,141.387496948242,1.0,0.0581814795732498,0.0,0.0,5.0,0.0,1350.0,21.0434782608696,0.0,-233.527984619141,11.5362663495838,0.0,-25.6730690002441,21.043478012085,1.0,7.18367346938776,0.0,0.0360843911767006,11.5362663269043,73.2476425170898,0.0,0.0730204954743385,7.18367338180542,15.6354246139526,9.55563259124756,55.8426170349121,0.0,0.0,5.52356195449829,0.101569630205631,0.111307933926582,8.0,7.57154893875122,0.0,0.673505425453186,5.01460123062134,39.5239028930664,1.11242067813873,3.84466648101807,30.0072345733643,4.0,0.026133494451642,2.14187836647034,0.0,38.4522018432617,2.55430054664612,23.0,1.45473980903625,0.0,39.2750930786133,584.8154296875,0.408528983592987,4.82684516906738,0.847343504428864,45.6403388977051,1591.19213867188,0.0,4.23978900909424,5.99905204772949,0.101528771221638,1750.13720703125,0.0,0.0,1.24198162555695,3.93523001670837,0.888692080974579,2210.35717773438,0.0,0.0,0.0,5.0,2331.06860351562,49.0,0.212690398097038,80.6999969482422,104.0,163.01579284668,0.0,5.0,228.355041503906,2223.56665039062,2.67000007629395,0.0,0.0,0.0,0.0,1086.91467285156,76.9031448364258,0.0,0.419388145208359,1.0,56.2105712890625,0.326494574546814,0.0,0.0,-0.0960025191307068,1.0,0.0,-0.539267063140869,2.0,0.963180243968964,0.0555555559694767,-0.0349220894277096,-0.0592847168445587,0.182469829916954,-0.184261217713356,0.0,3.0,0.00995975360274315,2.0,0.0,0.0,23.0,0.402310818433762,2.0,0.0,0.0,291.659515380859,481.730438232422,23.0,11.3170309066772,333.710993766785,0.177692741155624,3.0,0.0,2.39703130722046,1.0,0.0,0.391304347826087,0.0,95.9421997070312,9.0,1.31105542182922,0.25
-InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,14.0,1.10520946979523,0.0,2.10257887840271,7.0,0.0,1.11104762554169,95.9615,2.72300004959106,23.9747714996338,0.0,0.412180304527283,0.0,0.0,1.0,0.0,5.0,0.445513367652893,19.3925361633301,0.582677781581879,0.0,0.0,1.0,0.306163907051086,6.0,0.0,0.0,7.0,0.0,31.9720726013184,1.88816690444946,10.2475137710571,2.16108584403992,6.0,-0.339600950479507,1.0,1.0,2.16405510902405,1.0,0.5,63.97,292.549224853516,2.0,11.8900003433228,5.0,-524.296142578125,4.47524547576904,0.356654435396194,6.0,1.41315269470215,17.5791397094727,-31.1463108062744,0.555459022521973,24.0,0.0,11.3971967697144,0.0,10.6070957183838,2049.05004882812,7.52967262268066,118.0,10.4750785827637,5.7846508026123,519.0,499.745788574219,0.0,12.3311290740967,4.62201595306396,895.626281738281,0.0,1.86965000629425,2.99884748458862,0.056650597602129,33.0,0.0,38.5493812561035,30.7003479003906,2.08542537689209,2.0,1.0,0.0,13.0,0.0,0.0,1.65282416343689,1.51388418674469,1.23039996623993,0.25,4.7849,0.0,1.0,3.0,231.785308837891,0.0,0.277777791023254,0.0,0.0,4.0,0.0833333358168602,1515.0,20.3136,0.0,-415.397216796875,9.62975778546713,0.0,-24.6770668029785,20.3136005401611,0.0,6.68244575936884,6.0,0.111111111938953,9.62975788116455,60.621711730957,4.0,0.0932705029845238,6.68244552612305,15.0770893096924,8.88961791992188,56.8846168518066,0.0,0.0,5.58496236801147,0.134476825594902,0.0765140652656555,7.0,7.49029874801636,0.0,0.630757212638855,4.49201726913452,33.2256278991699,1.13042020797729,3.08753371238708,33.9975662231445,0.0,0.0387486331164837,2.13424253463745,1.0,41.987621307373,3.5387556552887,25.0,1.12639367580414,0.0,42.4368362426758,731.673278808594,1.13389337062836,4.65104818344116,0.688834369182587,40.8866729736328,1590.98645019531,0.0,6.1673264503479,5.66813182830811,0.170791789889336,1787.86242675781,0.0,0.0,2.33649563789368,2.88597559928894,0.923485934734344,2380.26635742188,0.288675129413605,2.1065616607666,0.0,4.0,2302.57055664062,50.0,0.516346037387848,63.9700012207031,118.0,202.131988525391,0.0,4.0,207.196533203125,2025.26916503906,3.0,0.965489387512207,0.144337564706802,0.0,0.0,1419.92236328125,93.2400436401367,0.0,0.485722661018372,0.0,61.8466606140137,0.369242817163467,0.0,0.0,-0.362083852291107,0.0,0.0,-0.661743581295013,0.0,0.849436104297638,0.16666667163372,0.186341911554337,-0.0393115095794201,0.218443363904953,-0.0424199961125851,1.0,3.0,-0.119259305298328,2.0,0.0,1.0,25.0,5.23680830001831,3.0,0.0,0.0,395.946075439453,709.600219726562,25.0,24.3237323760986,324.271993637085,0.18944451212883,3.0,0.0,3.22405123710632,0.0,0.0,0.28,0.0,92.5934982299805,7.0,1.35818517208099,0.0
-InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,11.0,0.759835660457611,0.0,7.13593721389771,9.0,0.0,0.0,90.622,3.89599990844727,18.836275100708,0.0,0.485297828912735,1.0,0.0,0.0,0.0,2.0,0.391882002353668,14.8089246749878,0.0602172613143921,0.0,0.0,2.0,0.316287159919739,6.0,0.0,0.0,6.0,0.0,34.9688529968262,2.48740100860596,10.135853767395,3.54669260978699,6.0,-0.30944961309433,0.0,1.0,3.33801746368408,0.0,0.454545468091965,99.8,195.345260620117,0.0,11.8500003814697,6.0,-341.955871582031,4.92759943008423,0.339643836021423,0.0,1.48516499996185,16.3280620574951,-31.035737991333,0.607985138893127,22.0,0.0,10.3979959487915,1.0,9.54901599884033,1059.07995605469,7.71520471572876,112.0,2.67153358459473,6.36672449111938,385.0,407.140319824219,0.0,8.54165935516357,4.37340593338013,712.707458496094,0.0,0.0,3.2591712474823,0.0785714611411095,36.0,0.0,32.8733139038086,18.7159194946289,2.07237887382507,3.0,0.833333313465118,0.0,10.0,0.0,0.0,1.42041003704071,9.07093906402588,3.01180005073547,0.111803397536278,5.0817,0.0,0.0,4.0,117.69270324707,1.0,0.147585853934288,0.0,0.0,5.0,0.0,1075.0,18.3402646502836,0.0,-206.023483276367,7.71349862258953,0.0,-18.6985855102539,18.3402652740479,0.0,4.30839002267574,11.0,0.0368140190839767,7.71349859237671,90.3811798095703,3.0,0.0788334086537361,4.30839014053345,14.8877849578857,9.64937591552734,48.0286865234375,0.0,0.0,5.45943164825439,0.135236755013466,0.150013849139214,16.0,7.67352199554443,0.0,0.675767719745636,5.73694658279419,45.3632659912109,1.18294525146484,4.12018251419067,40.1349906921387,3.0,0.031064510345459,1.95054578781128,0.0,55.0638046264648,4.31266307830811,23.0,1.23035418987274,0.0,61.4093551635742,512.104431152344,0.355689316987991,7.00342512130737,0.727717161178589,52.1640510559082,1349.99365234375,0.0,3.3372859954834,8.79353618621826,0.180602863430977,1568.03271484375,0.0,0.0,2.05425262451172,3.42695283889771,0.849986135959625,2202.57666015625,0.176776692271233,0.0,0.0,5.0,2285.8232421875,38.0,0.393802672624588,,112.0,138.077789306641,1.0,6.0,211.795059204102,1905.16931152344,2.11999988555908,1.85314404964447,0.0,0.0,0.0,1054.66333007812,63.4108047485352,0.0,0.690035998821259,0.0,49.7516555786133,0.324232250452042,0.0,0.0,-0.507993102073669,0.0,0.0,-0.56757515668869,0.0,0.895379424095154,0.113402299582958,0.295601844787598,-0.0515128299593925,0.335741549730301,-0.150184988975525,0.0,3.0,0.0664825364947319,0.0,0.0,0.0,23.0,1.5903205871582,3.0,1.0,0.0,245.296188354492,429.395965576172,23.0,11.2760715484619,346.642994880676,0.176204532384872,2.0,0.0,2.54735684394836,1.0,0.0,0.260869565217391,0.0,92.9802017211914,6.0,1.47999370098114,0.0
-InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,16.0,0.854574024677277,0.0,6.3105092048645,8.0,0.0,0.0,92.258,4.57600021362305,26.6588573455811,0.0,0.415156841278076,1.0,0.0,0.0,0.0,1.0,0.403076589107513,22.768123626709,3.39019131660461,0.0,0.0,0.0,1.11049997806549,6.0,0.0,1.0,7.0,0.0,34.9688987731934,0.999328017234802,8.66629981994629,1.17059195041656,6.0,0.889999985694885,0.0,1.0,1.23752963542938,2.0,0.5,70.79,333.523254394531,1.0,11.8900003433228,10.0,-703.448608398438,4.40619993209839,0.390541046857834,1.0,1.41044330596924,17.8111896514893,-48.3782844543457,0.592209815979004,25.0,0.0,12.0460453033447,0.0,10.8772125244141,1336.06994628906,8.72774028778076,128.0,5.89623022079468,6.977623462677,649.0,427.150268554688,0.0,15.9666213989258,5.49824476242065,900.921447753906,1.0,0.0,3.54464077949524,0.0388195477426052,35.0,0.0,28.2865180969238,25.1725902557373,2.67821574211121,2.0,1.0,0.0,15.0,0.0,0.0,0.651771724224091,0.191668838262558,0.437799990177155,0.0,4.6039,0.0,0.0,3.0,253.70231628418,1.0,0.0348563715815544,0.0,0.0,3.0,0.0,1795.0,19.7530864197531,0.0,-535.0947265625,9.27392257121987,0.0228217728435993,-36.8000831604004,19.7530860900879,0.0,5.48960302457467,16.0,0.0875032991170883,9.27392292022705,107.062866210938,4.0,0.107756264507771,5.48960304260254,14.4482574462891,8.0999402999878,50.3054809570312,0.0,0.0,5.64385604858398,0.107125721871853,0.140747457742691,17.0,5.61385011672974,0.0,0.561542153358459,3.52623510360718,36.9450874328613,1.18437325954437,2.28197979927063,32.2729339599609,3.0,0.0330924987792969,1.45859563350677,0.0,47.5447273254395,3.52281475067139,27.0,0.694022119045258,0.0,44.9360733032227,653.610656738281,0.200000002980232,4.9271297454834,0.396189570426941,39.0352897644043,1380.96459960938,0.0,2.34933185577393,6.51821565628052,0.149669989943504,1579.04309082031,0.0,0.0,1.7057853937149,2.53746485710144,0.859252512454987,2129.37841796875,0.0,0.0,0.0,5.0,1959.07458496094,42.0,0.25,70.7900009155273,128.0,185.489685058594,0.0,6.0,93.6270141601562,1648.33483886719,2.67000007629395,1.18558597564697,0.0,0.0,0.0,1604.36999511719,91.5401916503906,0.0,0.81884217262268,0.0,73.5508728027344,0.438457816839218,0.096225045621395,0.0,-0.504295825958252,0.0,0.0,-0.924770653247833,3.0,0.893957853317261,0.355498850345612,0.0549070164561272,-0.0635992735624313,0.55313503742218,0.113902553915977,0.0,2.0,-0.0925586894154549,0.0,0.0,0.0,27.0,0.0564830303192139,4.0,1.0,0.0,324.921905517578,685.307067871094,27.0,19.1481227874756,345.652991294861,0.180640920996666,3.0,0.0,2.85584950447083,1.0,0.0,0.259259259259259,0.0,35.9766006469727,7.0,1.03488481044769,0.0
-InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,8.0,0.0,0.0,4.25141477584839,6.0,0.0,0.0,85.2199,2.55100011825562,13.0027303695679,0.0,0.397708564996719,0.0,0.0,0.0,0.0,1.0,0.52733051776886,6.67170190811157,1.42608892917633,0.0,0.0,0.0,0.0395147725939751,12.0,0.0,0.0,3.0,0.0,31.9720726013184,2.30971956253052,11.9574518203735,2.67976403236389,12.0,-0.341776251792908,0.0,0.0,3.764084815979,0.0,0.5,32.98,165.414611816406,1.0,11.9933195114136,12.0,-186.473098754883,6.15142345428467,0.134825050830841,1.0,1.36284327507019,14.1125192642212,-11.5998525619507,0.437804162502289,20.0,0.0,9.66470336914062,0.0,8.77334213256836,1384.03002929688,7.42314958572388,106.0,10.9025850296021,5.94272804260254,276.0,375.485473632812,0.333333343267441,15.4046936035156,5.35469436645508,423.287536621094,0.0,0.0,3.85489821434021,0.0918400660157204,33.0,0.0,28.1041393280029,18.5049839019775,2.88574624061584,4.0,1.0,0.0,7.0,0.0,0.0,1.00248289108276,3.43620371818542,1.85370004177094,0.0,2.8873,0.0,0.0,0.0,89.472770690918,0.0,0.319504827260971,1.0,0.0,2.0,0.0,744.0,14.9173553719008,0.0,-100.863311767578,6.40582726326743,0.0,-6.27436113357544,14.9173555374146,1.0,3.12244897959184,12.0,0.0897882133722305,6.40582704544067,9.15970611572266,8.0,0.196149662137032,3.12244892120361,13.0224313735962,7.78111124038696,48.3558616638184,0.0,0.0,5.32192802429199,0.395059883594513,0.0169341918081045,13.0,6.54452657699585,0.0,0.694186389446259,4.99063062667847,26.847728729248,0.782561421394348,3.50111675262451,26.3366813659668,0.0,0.0342114642262459,2.78763628005981,0.0,38.8424377441406,3.38791513442993,22.0,1.88708662986755,0.0,42.9835205078125,531.740356445312,1.14471423625946,4.69767761230469,1.23440515995026,35.0064659118652,1767.25537109375,0.0,4.52629566192627,7.47892236709595,0.0564989633858204,2106.3349609375,2.0,0.0,1.31061720848083,3.70326042175293,0.983065783977509,3012.64428710938,0.0,0.0,0.0,2.0,3159.61279296875,40.0,0.482896149158478,,106.0,102.301895141602,0.0,1.0,210.070877075195,2657.23706054688,3.0,0.0,0.0,0.0,0.0,609.760620117188,48.3730239868164,0.0,0.172241374850273,1.0,30.1048355102539,0.305813610553741,0.0,0.0,-0.105069108307362,1.0,0.0,-0.344745934009552,0.0,0.675817728042603,0.212027594447136,-0.0434490218758583,-0.0214454624801874,0.374451249837875,0.114865086972713,0.0,3.0,-0.0619923993945122,0.0,0.0,0.0,22.0,0.866161823272705,2.0,1.0,0.0,203.100128173828,228.956268310547,22.0,10.0093469619751,264.267995834351,0.270503222942352,3.0,0.0,5.13685703277588,0.0,0.0,0.136363636363636,0.0,98.2141036987305,3.0,1.194171667099,0.0
-InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,13.0,0.534522473812103,0.0,21.5527992248535,5.0,0.0,0.0,134.1029,3.85999989509583,22.6695079803467,0.0,0.39358189702034,0.0,0.0,0.0,0.0,3.0,0.41875022649765,14.1973075866699,0.399128586053848,0.0,0.0,6.0,0.293621063232422,18.0,1.0,2.0,8.0,0.0,15.9969387054443,2.23819994926453,13.1529150009155,3.29401206970215,18.0,-0.312450170516968,0.0,1.0,4.55084323883057,0.0,0.461538463830948,59.59,233.412857055664,1.0,11.8900003433228,12.0,-498.939270019531,4.98966073989868,0.219705000519753,0.0,1.29490005970001,23.5348052978516,-23.0354442596436,0.482567876577377,33.0,0.0,15.9770956039429,0.0,14.0339326858521,3568.05004882812,12.0767431259155,174.0,10.734148979187,10.6349401473999,698.0,614.000122070312,0.0,33.7646026611328,9.35653400421143,1312.47595214844,2.0,0.0,6.97695541381836,0.115501679480076,60.0,0.0,41.0926246643066,26.6661224365234,5.64126348495483,10.0,0.857142865657806,0.0,12.0,0.0,0.0,0.98686808347702,6.61261224746704,2.5715000629425,0.0,6.6296,0.0,0.0,2.0,197.797073364258,1.0,0.221201434731483,0.0,0.0,8.0,0.0,2882.0,26.0740740740741,0.0,-422.8076171875,11.8231449442522,0.0,-19.5205345153809,26.0740737915039,0.0,5.55555555555556,18.0,0.0841758325695992,11.8231449127197,49.4696922302246,8.0,0.174879387021065,5.55555534362793,20.0422172546387,11.686375617981,75.2233734130859,0.0,0.0,6.04439401626587,0.258224993944168,0.0583773143589497,15.0,8.31336688995361,0.0,0.724558293819427,6.05711126327515,36.043384552002,1.54880332946777,4.57508230209351,38.3251991271973,1.0,0.0314676836133003,3.44843506813049,0.0,55.0962257385254,5.43442344665527,36.0,2.15418767929077,0.0,64.3180313110352,797.943237304688,1.07377099990845,9.21645927429199,1.47931492328644,67.7602233886719,2615.98291015625,0.125,8.65117359161377,15.0096607208252,0.137307420372963,3158.73413085938,0.0,0.0,2.02921557426453,10.6930046081543,0.94162267446518,4672.23779296875,0.0,0.0,0.0,5.0,5420.6611328125,65.0,0.659648358821869,,174.0,375.888336181641,0.0,5.0,380.587249755859,5398.64599609375,3.99000000953674,0.142857149243355,0.0,0.0,0.0,1811.41528320312,135.609893798828,0.0,0.49361190199852,2.0,49.7015686035156,0.27544167637825,0.0,0.0,-0.286703169345856,2.0,0.0,-0.588779389858246,0.0,0.785512566566467,0.239805370569229,0.0766535773873329,-0.0271832589060068,0.583110213279724,-0.0742662027478218,0.0,5.0,0.14710733294487,0.0,0.0,0.0,36.0,0.0,4.0,1.0,0.0,520.311645507812,1112.20910644531,36.0,22.5972175598145,412.318989753723,0.145988583564758,2.0,0.0,5.85383319854736,0.0,0.0,0.222222222222222,0.0,141.991592407227,8.0,2.61836624145508,0.0
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,9.0,0.0,0.0,1.65096366405487,7.0,0.0,0.0,72.117,3.17499995231628,14.6236438751221,0.0,0.554152131080627,0.0,0.0,0.0,0.0,0.0,0.284843176603317,10.9382991790771,4.28725719451904,0.0,0.0,1.0,0.297480672597885,6.0,0.0,0.0,5.0,0.0,31.9734268188477,2.65207195281982,10.7445840835571,2.82376384735107,6.0,-0.312517106533051,0.0,0.0,2.13525128364563,0.0,0.444444447755814,94.89,116.499122619629,0.0,11.9984607696533,5.0,-141.268493652344,4.79400968551636,0.310990422964096,0.0,1.42720341682434,12.1817979812622,-16.1605644226074,0.588208138942719,16.0,0.0,7.54215383529663,1.0,6.54658079147339,721.059997558594,5.4685206413269,76.0,1.65096366405487,3.59786796569824,216.0,404.376983642578,0.0,5.85380077362061,2.32143664360046,490.353271484375,0.0,0.0,1.56483840942383,0.0504988767206669,23.0,0.0,30.7661056518555,17.9152603149414,0.918375849723816,3.0,0.800000011920929,0.0,8.0,0.0,0.0,1.30202662944794,7.04424667358398,2.65409994125366,0.111803397536278,4.2636,0.0,0.0,3.0,60.6816101074219,0.0,0.102062076330185,0.0,0.0,1.0,0.0,457.0,14.0625,0.0,-73.583381652832,6.07438016528926,0.0,-8.41765213012695,14.0625,1.0,3.76923076923077,6.0,0.0240562614053488,6.07438039779663,34.9819374084473,3.0,0.0633399710059166,3.76923084259033,12.2479257583618,8.38210678100586,39.4378967285156,0.0,0.0,5.0,0.201513916254044,0.0671598017215729,11.0,7.03209018707275,0.0,0.776340067386627,5.3755087852478,36.2293281555176,0.941400945186615,2.69900560379028,33.5265502929688,0.0,0.0343944728374481,1.41643667221069,0.0,40.7328796386719,3.1469931602478,16.0,0.955671787261963,0.0,38.8331260681152,485.894165039062,0.949914276599884,4.06688451766968,0.682068347930908,28.1595859527588,999.094360351562,0.0,2.89319920539856,3.82047152519226,0.245280534029007,1106.96276855469,0.0,0.0,1.53326976299286,3.31403422355652,0.932840168476105,1447.74206542969,0.176776692271233,0.0,0.0,5.0,1386.08984375,31.0,0.117851130664349,94.8899993896484,76.0,80.9151229858398,1.0,5.0,287.877868652344,1044.61938476562,1.89999997615814,1.5,0.0,0.0,0.0,631.621765136719,42.4876022338867,0.0,0.433395177125931,0.0,34.0758247375488,0.223659947514534,0.0,0.0,-0.390625298023224,0.0,0.0,-0.271213233470917,0.0,0.916809499263763,0.0680413842201233,0.355043709278107,-0.0310257356613874,0.164266422390938,-0.244541853666306,0.0,4.0,0.0252142790704966,0.0,0.0,0.0,16.0,0.477427244186401,2.0,0.0,0.0,210.630310058594,255.413299560547,16.0,9.33163070678711,263.214999198914,0.256897121667862,0.0,0.0,2.94686770439148,0.0,0.0,0.3125,0.0,77.7763977050781,5.0,0.73847758769989,0.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,4.0,0.333333343267441,0.0,0.0,2.0,0.0,0.0,24.0955,1.057000041008,,0.0,,0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,0.0,0.203258097171783,5.0,0.0,0.0,1.0,0.0,16.0007247924805,0.106345199048519,6.5589337348938,0.100116394460201,5.0,-0.39732152223587,0.0,1.0,0.0185185186564922,0.0,0.5,30.21,,0.0,11.9939661026001,0.0,,3.51624727249146,,3.0,,5.11288404464722,,,7.0,0.0,3.4318516254425,0.0,2.55873084068298,79.0199966430664,2.05209517478943,30.0,3.30192732810974,1.41861128807068,44.0,,0.0,2.82842707633972,0.492799282073975,,0.0,0.0,0.20412415266037,,4.0,0.0,7.24682807922363,,0.0,1.0,1.0,0.0,3.0,0.0,0.0,0.0680413842201233,0.120062246918678,-0.346500009298325,0.0,1.0921,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,1.0,0.0,43.0,5.14285714285714,0.0,,2.34375,0.039283711463213,,5.14285707473755,0.0,1.18518518518519,5.0,0.0226804614067078,2.34375,,3.0,0.00925925932824612,1.1851851940155,3.62589764595032,1.91954565048218,13.0711717605591,0.0,0.0,3.80735492706299,,,7.0,1.13327074050903,0.0,,0.659336924552917,8.54893779754639,,0.358319312334061,7.99627590179443,0.0,,0.084078885614872,0.0,9.32836818695068,0.492799282073975,7.0,0.0185185186564922,0.0,5.10656118392944,,0.0,0.594861328601837,0.0,2.66418385505676,216.849029541016,0.0,0.0,0.20412415266037,,229.107192993164,0.0,0.0,0.20412415266037,0.0,,260.798461914062,0.0,0.0,0.0,1.0,100.654312133789,11.0,0.0,30.2099990844727,30.0,,0.0,2.0,,39.8707580566406,1.78999996185303,0.0,0.0,0.0,0.0,,,0.0,0.315179973840714,0.0,,,0.144337564706802,0.0,-0.123790875077248,0.0,0.0,,1.0,,0.102062076330185,-0.113162949681282,,0.102062076330185,0.13036136329174,0.0,0.0,-0.0509975180029869,0.0,0.0,0.0,7.0,,1.0,1.0,0.0,,,7.0,,92.0529975891113,,0.0,0.0,,0.0,0.0,0.142857142857143,0.0,7.91300010681152,1.0,,0.0
-InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,6.0,0.0,0.0,10.3828754425049,0.0,0.0,10.324803352356,75.619,3.03200006484985,6.60944604873657,0.0,0.444434463977814,7.0,0.0,3.0,0.0,0.0,0.338315784931183,3.08336496353149,4.90416574478149,0.0,0.0,0.0,0.26024717092514,0.0,4.0,0.0,0.0,0.0,34.9749450683594,9.6491298675537,15.5745115280151,17.0198230743408,0.0,-0.366466343402863,0.0,0.0,28.459321975708,0.0,0.333333343267441,12.53,377.493957519531,5.0,11.9985313415527,2.0,-518.890502929688,7.07958555221558,0.0998816192150116,4.0,1.23752617835999,13.2485589981079,-58.6565704345703,0.454775869846344,18.0,0.0,8.20324802398682,0.0,9.24182987213135,370.079986572266,9.46549034118652,122.0,0.0,7.89039039611816,197.0,107.972381591797,0.0,0.0,6.4073224067688,148.415222167969,0.0,0.0,4.55419635772705,0.23394238948822,45.0,0.0,10.3220348358154,8.06017303466797,2.80892705917358,0.0,0.5,0.0,5.0,0.0,0.0,2.86007118225098,9.23065948486328,3.03819990158081,0.324377715587616,4.4527,0.0,0.0,1.0,183.260604858398,0.0,2.7668342590332,0.0,0.136082768440247,0.0,1.02878987789154,450.0,11.7959183673469,0.157134845852852,-251.903884887695,2.72,0.182427614927292,-28.4757919311523,11.7959184646606,0.0,0.783673469387755,0.0,1.07180058956146,2.72000002861023,26.3224067687988,0.0,2.98768639564514,0.83044981956482,13.7322540283203,8.02175521850586,36.995964050293,0.0,0.0,5.16992521286011,0.299548774957657,0.0542208701372147,2.0,8.96680164337158,0.0,0.222409620881081,9.29954814910889,72.7637405395508,0.305716812610626,7.39456701278687,35.3263473510742,2.0,0.0166029501706362,5.76122808456421,0.0,76.604736328125,9.21731758117676,21.0,3.93559432029724,0.0,151.378875732422,459.143920898438,0.0,16.6110553741455,2.25379371643066,126.906349182129,2325.69873046875,0.0,0.0,28.1779117584229,0.166993767023087,3141.54858398438,0.0,0.0,2.81774926185608,0.0,0.945779144763947,5466.4765625,0.291666656732559,0.0,0.0,1.0,5422.49462890625,23.0,2.49078512191772,,122.0,29.9820671081543,0.0,1.0,-269.521575927734,3179.0166015625,1.67999994754791,0.0,0.857122421264648,0.235702261328697,0.0,667.305725097656,13.933500289917,0.272165536880493,0.476218432188034,0.0,66.7167434692383,0.777590394020081,0.226050779223442,2.38110160827637,-0.0604964196681976,0.0,0.0,-1.06884968280792,0.0,0.609761774539948,1.37237286567688,-0.0944367721676826,-0.120825208723545,3.53014969825745,-0.0868241041898727,0.0,0.0,-0.169190511107445,0.0,0.0,0.0,21.0,1.32343566417694,1.0,1.0,0.0,52.4169578552246,72.0505905151367,21.0,3.91294288635254,384.279990196228,0.266569197177887,0.0,0.0,1.97985148429871,7.0,0.0,0.0,0.0,73.127197265625,0.0,1.54622972011566,0.0
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,4.0,0.0,0.0,0.5,0.0,0.0,1.0,41.779,1.98199999332428,6.43307018280029,0.0,0.40325528383255,0.0,0.0,1.0,0.0,2.0,0.346178650856018,3.60237288475037,23.4749660491943,0.0,0.0,1.0,0.155949324369431,0.0,0.0,0.0,0.0,0.0,15.9949169158936,1.14101088047028,9.56506633758545,2.11472511291504,0.0,-0.294357568025589,1.0,1.0,1.65225005149841,0.0,0.25,17.07,95.9307022094727,0.0,11.8999996185303,2.0,-57.1691436767578,4.75880908966064,0.16998291015625,2.0,1.24351155757904,7.77602100372314,-16.0679721832275,0.494077652692795,10.0,0.0,4.49480056762695,0.0,5.01850748062134,486.010009765625,2.60683298110962,50.0,1.5,2.82353281974792,70.0,288.937438964844,0.0,4.1601676940918,1.02022004127502,172.189987182617,0.0,2.0800838470459,0.888071179389954,0.154393345117569,11.0,0.0,16.2628974914551,9.16585540771484,0.0,0.0,0.333333343267441,0.0,3.0,0.0,0.0,1.49456429481506,3.79821109771729,1.94889998435974,0.25,2.3218,0.0,0.0,0.0,36.9206695556641,0.0,0.0,0.0,0.0,3.0,0.0,109.0,8.1,0.0,-22.0025825500488,2.56,0.0,-6.18405055999756,8.10000038146973,0.0,2.28571428571429,0.0,0.0360843911767006,2.55999994277954,47.5312232971191,0.0,0.122984565794468,2.28571438789368,6.8998122215271,3.69568800926208,25.9771022796631,0.0,0.0,4.32192802429199,0.285629451274872,0.123500026762486,4.0,3.97477006912231,0.0,0.750743985176086,1.81756365299225,10.7744693756104,0.447399944067001,1.66589295864105,10.3320922851562,2.0,0.0238155741244555,0.580510377883911,0.0,15.6641836166382,1.60760700702667,10.0,0.415213376283646,0.0,11.6641836166382,337.3369140625,0.94494080543518,3.65504050254822,0.0,10.3283681869507,578.768005371094,0.0,3.57165241241455,3.25038290023804,0.261582762002945,642.936950683594,0.0,0.0,1.78445708751678,2.40187382698059,0.876499950885773,873.716613769531,0.25,2.0800838470459,0.0,1.0,624.490844726562,24.0,0.0,17.0699996948242,50.0,25.0297298431396,0.0,1.0,193.006744384766,376.789611816406,2.33999991416931,0.0,0.0,0.0,0.0,229.359130859375,12.0222501754761,0.0,0.124263778328896,0.0,25.2338275909424,0.249256014823914,0.0,0.0,-0.0354303121566772,0.0,0.0,-0.148542150855064,1.0,0.649446964263916,0.0589255653321743,-0.0288949124515057,-0.0417492911219597,0.235702261328697,0.0151210743933916,0.0,3.0,-0.0129277408123016,3.0,0.0,0.0,10.0,0.641661167144775,1.0,0.0,0.0,111.202819824219,66.2704467773438,10.0,3.52764582633972,124.097996711731,0.49388512969017,0.0,0.0,1.8374742269516,0.0,0.0,0.0,0.0,42.6464004516602,0.0,0.993223190307617,0.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,6.0,0.0,0.0,0.333333343267441,2.0,0.0,0.0,37.4064,0.564000010490417,7.43011093139648,0.0,0.4304338991642,0.0,0.0,0.0,0.0,0.0,0.130014285445213,5.74832391738892,9.4161205291748,0.0,0.0,0.0,0.114253610372543,6.0,0.0,0.0,1.0,0.0,15.9949169158936,0.257719904184341,7.47901391983032,0.228162154555321,6.0,-0.348693430423737,0.0,0.0,0.194155588746071,0.0,0.5,35.25,93.1339340209961,0.0,11.8500003814697,6.0,-74.0500259399414,4.69465160369873,0.330239415168762,0.0,1.09454798698425,6.69023466110229,-15.8024129867554,0.534099817276001,9.0,0.0,4.3256983757019,0.0,3.53414583206177,252.020004272461,2.7127788066864,40.0,3.30192732810974,1.73736357688904,77.0,261.294464111328,0.0,5.65685415267944,1.37377345561981,207.753082275391,1.0,0.0,0.686886727809906,0.0129885757341981,9.0,0.0,11.0948629379272,17.7102870941162,0.117851130664349,2.0,1.0,0.0,5.0,0.0,0.0,0.164266422390938,0.0852056071162224,-0.291900008916855,0.0,1.2774,0.0,0.0,1.0,33.0093154907227,0.0,0.0,0.0,0.0,0.0,0.0,90.0,7.11111111111111,0.0,-26.245433807373,3.2396694214876,0.0,-5.60082387924194,7.11111116409302,0.0,2.0,6.0,0.0277777779847383,3.23966932296753,42.9733390808105,4.0,0.027377737686038,2.0,5.29499959945679,2.72241473197937,20.2231369018555,0.0,0.0,4.16992521286011,0.213358893990517,0.121246881783009,8.0,1.77315974235535,0.0,0.73722779750824,1.11580193042755,10.1344566345215,0.586163759231567,0.603910386562347,9.8303689956665,0.0,0.0499685890972614,0.368831038475037,0.0,11.9965543746948,0.901047587394714,9.0,0.133322894573212,0.0,9.99655437469482,311.455078125,0.0,0.937443673610687,0.0226804614067078,4.49827718734741,398.635314941406,0.0,1.15470051765442,1.06903564929962,0.156082570552826,424.212524414062,0.0,0.0,0.492799282073975,0.63245552778244,0.878753125667572,507.394927978516,0.0,0.0,0.0,2.0,383.210327148438,18.0,0.0,35.25,40.0,18.1299915313721,0.0,2.0,168.160537719727,151.576354980469,2.00999999046326,0.0,0.0,0.0,1.0,281.803100585938,9.82044506072998,0.0,0.165842816233635,1.0,33.5126991271973,0.26277220249176,0.0,0.0,-0.0894230082631111,0.0,0.0,-0.208928018808365,0.0,0.791590929031372,0.0833333358168602,0.00474289432168007,-0.0445856265723705,0.142258897423744,0.000949233944993466,0.0,1.0,-0.0266120228916407,0.0,0.0,0.0,9.0,3.55645203590393,1.0,0.0,0.0,92.6101837158203,73.6335983276367,9.0,6.27702903747559,114.082997322083,0.438508450984955,0.0,0.0,1.58528017997742,0.0,0.0,0.111111111111111,0.0,41.1491012573242,1.0,0.0965065509080887,0.0
-InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,11.0,0.942809045314789,0.0,0.0,16.0,1.0,0.0,72.0123,0.861000001430511,14.3240098953247,0.0,0.459049791097641,0.0,0.0,0.0,0.0,4.0,0.420789033174515,9.96342468261719,4.00630474090576,0.0,0.0,0.0,0.372496455907822,0.0,0.0,0.0,9.0,0.0,31.9730739593506,1.0506591796875,9.9521827697754,1.03830122947693,0.0,-0.348567008972168,0.0,1.0,0.658185184001923,0.0,0.454545468091965,128.53,172.324157714844,0.0,11.9962921142578,0.0,-286.000244140625,4.37999153137207,0.271681308746338,1.0,1.42450034618378,12.4413108825684,-34.5286827087402,0.544661521911621,16.0,0.0,7.57582759857178,0.0,5.98407554626465,849.080017089844,4.6312837600708,66.0,2.94168281555176,2.20580697059631,260.0,407.926483154297,0.0,1.59054148197174,1.25796437263489,677.02099609375,1.0,0.0,0.801126778125763,0.0964008271694183,18.0,0.0,35.5477256774902,24.2470283508301,0.507341325283051,0.0,0.833333313465118,0.0,10.0,0.0,0.0,0.527374505996704,1.01747572422028,1.00870001316071,0.05592967197299,2.8301,0.0,0.0,2.0,99.9912109375,1.0,0.0,0.0,0.0,3.0,0.0,572.0,16.0,0.0,-165.95182800293,9.07407407407407,0.0,-20.0352916717529,16.0,2.0,7.8641975308642,0.0,0.0,9.0740737915039,124.32852935791,0.0,0.0,7.86419773101807,11.568244934082,7.30654335021973,39.8202743530273,0.0,0.0,5.0,0.208024114370346,0.214266940951347,4.0,5.81087112426758,0.0,0.703017711639404,4.6453914642334,37.3637847900391,1.16677343845367,3.03185987472534,34.5287055969238,1.0,0.0417871624231339,2.16668128967285,0.0,38.7902221679688,2.32490611076355,15.0,1.51986491680145,1.0,33.8709602355957,455.922119140625,0.382096260786057,2.19573354721069,0.960879385471344,26.2208728790283,846.255432128906,0.0,2.21705102920532,1.00084137916565,0.224417462944984,864.719360351562,0.0,0.0,1.215451836586,0.550321221351624,0.785733044147491,946.649291992188,0.176776692271233,0.0,0.0,7.0,897.845947265625,34.0,0.0,128.529998779297,66.0,102.880073547363,1.0,7.0,235.602340698242,728.679748535156,1.46000003814697,0.5,0.0,0.0,0.0,963.021301269531,47.5609321594238,0.0,0.619730472564697,1.0,58.7757110595703,0.296982288360596,0.0,0.0,-0.526826977729797,1.0,0.0,-0.492890864610672,0.0,0.66236400604248,0.0,0.434124976396561,-0.059506494551897,0.0,-0.296094715595245,0.0,3.0,0.043993778526783,0.0,1.0,0.0,15.0,0.840669095516205,5.0,0.0,0.0,236.699615478516,392.841888427734,15.0,14.069354057312,269.198999404907,0.209964796900749,3.0,0.0,2.97973942756653,0.0,0.0,0.6,0.0,69.2175979614258,9.0,1.38084650039673,0.111111111938953
-InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,22.0,0.0,0.0,9.47722816467285,4.0,0.0,0.0,198.2655,2.77600002288818,41.2171783447266,0.0,0.39394474029541,0.0,2.0,0.0,0.0,4.0,0.378339022397995,20.9714126586914,0.38422104716301,1.0,4.0,6.0,0.315388888120651,24.0,0.0,0.0,13.0,0.0,31.9735298156738,3.86987400054932,12.9707698822021,4.62934112548828,24.0,-0.302183538675308,0.0,4.0,5.17037343978882,0.0,0.5,142.08,405.463470458984,1.0,11.9989995956421,24.0,-1394.31530761719,6.05078554153442,0.13160203397274,1.0,1.2945818901062,36.053466796875,-57.122932434082,0.522298157215118,50.0,0.0,23.7607192993164,0.0,22.8451671600342,6959.10986328125,17.6946544647217,264.0,0.0,14.1782999038696,1794.0,747.060607910156,0.300000011920929,47.9925193786621,11.7683525085449,2569.005859375,2.0,0.0,7.80030679702759,0.0809080600738525,83.0,0.0,65.89990234375,46.3491744995117,6.47599363327026,8.0,1.0,0.0,21.0,0.0,0.0,2.14458537101746,15.1756992340088,3.89560008049011,0.0646305605769157,7.1504,0.0,0.0,0.0,467.306396484375,0.0,0.376815944910049,1.0,0.0,6.0,0.0215435195714235,11070.0,41.1694101508916,0.0,-1606.98193359375,18.5562130177515,0.0,-65.8355560302734,41.1694107055664,0.0,11.2753019575177,24.0,0.143186122179031,18.5562133789062,117.222282409668,16.0,0.170461356639862,11.2753019332886,29.5560646057129,17.9908847808838,111.224098205566,2.0,0.0,6.64385604858398,0.410289227962494,0.101709179580212,20.0,13.9675970077515,0.0,0.648195207118988,9.73105144500732,67.9822845458984,2.22902584075928,6.65281009674072,74.1736373901367,2.0,0.0402153618633747,4.62295722961426,0.0,92.9803619384766,9.18268394470215,54.0,2.68895220756531,2.0,95.3260955810547,1035.3017578125,0.622772395610809,12.594898223877,1.8893837928772,93.827537536621,4259.51806640625,0.0,11.5299348831177,16.6603031158447,0.0857325345277786,4974.62109375,3.0,0.0,5.20675182342529,5.55773210525513,0.898290812969208,7014.72900390625,0.577350258827209,0.0,0.0,6.0,7452.73193359375,93.0,1.36602544784546,135.220001220703,264.0,1704.87109375,0.0,8.0,341.597106933594,7174.6376953125,4.53999996185303,0.0,0.288675129413605,0.0,0.0,3963.3212890625,480.977020263672,0.0,0.655428171157837,1.0,103.472106933594,0.351804792881012,0.0,0.0,-0.405217409133911,3.0,0.0,-1.20979285240173,4.0,0.552463829517365,0.416666656732559,0.0900684148073196,-0.0495633333921432,0.489859610795975,0.00338905141688883,0.0,4.0,0.018142132088542,0.0,0.0,0.0,54.0,0.13790038228035,9.0,0.0,0.0,861.005310058594,2960.84106445312,54.0,53.4185371398926,670.577987670898,0.0869698524475098,2.0,0.0,16.9109649658203,0.0,0.0,0.240740740740741,0.0,219.49870300293,13.0,3.33480191230774,1.77920365333557
-InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,6.0,0.0,0.0,1.0,11.0,0.0,0.0,39.7369,-3.4210000038147,7.3304386138916,0.0,0.423946797847748,0.0,0.0,0.0,0.0,2.0,0.464972794055939,4.77808427810669,5.63370561599731,0.0,0.0,0.0,0.347608089447021,0.0,0.0,0.0,4.0,0.0,30.973762512207,0.600189387798309,7.51550626754761,0.415953755378723,0.0,-0.34190246462822,0.0,2.0,0.436566859483719,0.0,0.5,114.88,139.767196655273,1.0,11.9887399673462,0.0,-218.245910644531,3.17628955841064,0.238860666751862,2.0,1.44626295566559,9.06891441345215,-42.1041831970215,0.557343363761902,11.0,0.0,4.82718563079834,0.0,5.32063627243042,374.059997558594,2.48775053024292,48.0,1.0,0.99401694536209,96.0,226.199661254883,0.0,2.14913988113403,0.849679350852966,353.209869384766,3.0,0.0,0.5,0.156048387289047,10.0,0.0,21.8544845581055,18.5703907012939,0.0,0.0,1.0,0.0,5.0,0.0,0.0,0.78572165966034,5.17744493484497,-2.27539992332458,0.0866458714008331,-2.3629,0.0,0.0,0.0,51.1501579284668,1.0,0.0215165745466948,0.0,0.0,1.0,0.0,172.0,11.0,0.0,-79.8707656860352,4.13265306122449,0.0,-15.4087352752686,11.0,0.0,6.4,0.0,0.0,4.13265323638916,182.825637817383,0.0,0.0,6.40000009536743,6.45099401473999,3.6778712272644,24.7395153045654,2.0,0.0,4.45943164825439,0.192137390375137,0.499568819999695,3.0,3.14623141288757,0.0,0.618087828159332,1.44459998607635,20.1082782745361,0.965141654014587,0.691696107387543,18.8585510253906,1.0,0.0507433712482452,0.470166146755219,0.0,19.4526996612549,1.95710682868958,10.0,0.153764322400093,2.0,14.1803245544434,183.141220092773,0.0,1.2663459777832,0.0,11.9146118164062,320.873901367188,0.0,0.81649661064148,1.49401688575745,0.176452904939651,334.27685546875,0.0,0.0,2.12969565391541,0.447213590145111,0.500431180000305,390.214263916016,0.353553384542465,0.0,0.0,3.0,296.321807861328,23.0,0.235702261328697,110.430000305176,48.0,28.8350601196289,1.0,4.0,86.4324722290039,202.070739746094,1.35000002384186,0.0,0.0,0.0,1.0,571.455749511719,13.8064975738525,0.0,0.424832373857498,2.0,60.6745758056641,0.381912171840668,0.0,0.0,-0.145805135369301,2.0,0.0,-0.596354305744171,0.0,0.824596881866455,0.0,-0.0699492841959,-0.115049168467522,0.0,0.0819326117634773,0.0,1.0,-0.0518928803503513,0.0,0.0,0.0,10.0,0.527174532413483,5.0,0.0,0.0,82.7815780639648,129.263107299805,10.0,6.79614782333374,169.031997680664,0.218828082084656,4.0,0.0,1.40845131874084,0.0,0.0,0.4,0.0,30.2665996551514,4.0,1.14390313625336,1.44224953651428
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,6.0,0.0,0.0,15.1073951721191,0.0,0.0,14.2231502532959,75.941,3.62100005149841,,0.0,,6.0,0.0,4.0,0.0,0.0,,,,0.0,0.0,0.0,0.222841307520866,0.0,8.0,0.0,0.0,0.0,34.9739608764648,12.5450944900513,15.3964710235596,24.64528465271,0.0,-0.368348956108093,0.0,0.0,45.2098960876465,0.0,0.333333343267441,12.53,,8.0,11.9985237121582,0.0,,6.58268308639526,,4.0,,13.3259086608887,,,19.0,0.0,8.7538890838623,0.0,10.4098844528198,682.070007324219,11.3044548034668,146.0,0.0,10.4902906417847,218.0,,0.0,0.0,9.641770362854,,0.0,0.0,8.33706760406494,,52.0,0.0,13.1816558837891,,6.49593925476074,0.0,0.5,0.0,5.0,0.0,0.0,3.49854326248169,4.79391002655029,2.18950009346008,0.431528240442276,3.6169,0.0,0.0,1.0,,0.0,3.65404272079468,0.0,0.136082768440247,0.0,1.40789258480072,487.0,10.6875,0.157134845852852,,2.16659725114536,0.299524575471878,,10.6875,0.0,0.532778355879292,0.0,1.60615527629852,2.16659736633301,,0.0,4.93665933609009,0.556454539299011,13.8304109573364,8.82083415985107,40.3363456726074,0.0,0.0,5.24792766571045,,,0.0,10.5929927825928,0.0,,11.8798761367798,66.0509872436523,,10.7377500534058,36.3746070861816,0.0,,9.60616397857666,0.0,83.6529998779297,10.9981689453125,24.0,8.11858654022217,0.0,157.730728149414,,0.0,21.5813236236572,6.17511653900146,121.165084838867,2594.73486328125,0.0,0.0,39.3119506835938,,3702.02880859375,0.0,0.0,3.24059462547302,0.0,,7049.88916015625,0.363835453987122,0.0,0.0,1.0,6667.2470703125,27.0,2.95951294898987,,146.0,,0.0,1.0,,3439.91674804688,2.00999999046326,0.0,1.05193185806274,0.235702261328697,0.0,,,0.272165536880493,0.448498070240021,0.0,,,0.332731068134308,4.24264049530029,-0.0744523406028748,0.0,0.0,,0.0,,1.81926953792572,-0.0909023880958557,,5.06830549240112,-0.083433449268341,0.0,0.0,0.00487554026767612,0.0,0.0,0.0,24.0,,1.0,1.0,0.0,,,24.0,,372.848990440369,,0.0,0.0,,6.0,0.0,0.0,0.0,72.0134963989258,0.0,,0.0
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,5.0,0.0,2.0,2.38110160827637,0.0,0.0,0.0,43.4078,0.582000017166138,7.00083255767822,0.0,0.496417254209518,0.0,0.0,0.0,0.0,0.0,0.447957038879395,4.42636632919312,14.2684440612793,0.0,0.0,1.0,0.155511900782585,10.0,0.0,0.0,0.0,0.0,15.9949178695679,0.427669137716293,8.81666374206543,0.560443699359894,11.0,-0.358216941356659,0.0,0.0,0.575951874256134,0.0,0.400000005960464,33.12,114.225296020508,0.0,11.9884614944458,7.0,-96.6865921020508,5.16640186309814,0.224197134375572,0.0,1.48333430290222,7.68179845809937,-19.0277309417725,0.538959980010986,11.0,0.0,5.37700986862183,0.0,4.61657905578613,251.020004272461,3.93315386772156,56.0,6.28816270828247,3.25998306274414,99.0,228.447845458984,0.0,8.30252838134766,2.51337766647339,193.370849609375,1.0,0.0,1.37143313884735,2.93873059220573e-09,15.0,0.0,8.97244930267334,20.2199592590332,0.810480415821075,1.0,0.666666686534882,0.0,4.0,0.0,0.0,0.203784748911858,0.275415033102036,0.524800002574921,0.0,1.9404,0.0,0.0,0.0,39.1419410705566,1.0,0.0330676548182964,0.0,0.0,0.0,0.0,140.0,7.63888888888889,0.0,-33.1318969726562,3.1640625,0.0,-6.52029275894165,7.63888883590698,0.0,1.45124716553288,11.0,0.0455728359520435,3.1640625,83.1758880615234,6.0,0.0585863515734673,1.451247215271,5.85852861404419,3.40477132797241,22.4095516204834,0.0,0.0,4.45943164825439,0.367737174034119,0.242726609110832,11.0,2.35225987434387,0.0,0.666664004325867,1.6114194393158,12.1344566345215,0.564301192760468,1.08810913562775,12.6644620895386,0.0,0.0590065494179726,0.688445866107941,0.0,17.1627388000488,1.44017744064331,12.0,0.288767278194427,1.0,16.7162055969238,259.497253417969,0.0,2.34362530708313,0.136331960558891,10.1624612808228,590.447570800781,0.0,0.0,3.03280854225159,0.257407873868942,676.504638671875,0.0,0.0,0.538451671600342,0.0,0.757273375988007,898.187866210938,0.0,0.0,1.0,2.0,784.773254394531,18.0,0.164266422390938,,56.0,18.3963642120361,0.0,2.0,114.222549438477,408.595733642578,2.23000001907349,0.0,0.0,0.0,0.0,290.057434082031,11.3955307006836,0.0,0.139180034399033,1.0,39.2476921081543,0.333335995674133,0.0,0.0,-0.0531811341643333,1.0,0.0,-0.282153964042664,0.0,0.845885992050171,0.151374712586403,-0.05316162109375,-0.0555273480713367,0.27130451798439,0.0537345707416534,0.0,0.0,-0.0138701153919101,0.0,0.0,0.0,12.0,8.78074836730957,1.0,1.0,1.0,78.2829437255859,66.2630004882812,12.0,6.92883729934692,138.104996681213,0.423157691955566,0.0,0.0,2.57446622848511,0.0,0.0,0.0,0.0,48.4634017944336,0.0,2.0573562409254e-08,0.0
-InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,13.0,0.63245552778244,0.0,3.14734530448914,15.0,0.0,1.43721640110016,107.62,4.70800018310547,20.0885772705078,0.0,0.497930854558945,0.0,0.0,1.0,0.0,7.0,0.465915739536285,13.5121669769287,0.0323376506567001,1.0,0.0,1.0,0.355867147445679,6.0,1.0,0.0,11.0,0.0,31.9720726013184,1.98592889308929,11.4770097732544,2.76845836639404,6.0,-0.357665508985519,0.0,1.0,3.27676630020142,0.0,0.461538463830948,67.31,118.021820068359,0.0,11.9966526031494,5.0,-209.691833496094,5.37713670730591,0.254472017288208,5.0,1.47600197792053,19.1564903259277,-12.4557409286499,0.51215535402298,26.0,0.0,12.3585033416748,0.0,11.2638339996338,2831.06005859375,8.24679946899414,128.0,9.3908166885376,6.59945154190063,551.0,571.545715332031,0.5,8.84151935577393,5.44810819625854,1015.47723388672,0.0,1.70902669429779,3.42977714538574,0.093846745789051,36.0,0.0,46.012622833252,20.6738967895508,2.35743975639343,3.0,0.857142865657806,0.0,12.0,0.0,0.0,1.64336168766022,0.450643688440323,0.671299993991852,0.144337564706802,5.2961,0.0,0.0,2.0,81.3840179443359,0.0,0.0785050094127655,0.0,0.0,6.0,0.0,1838.0,22.2908093278464,0.0,-144.5966796875,10.518626734843,0.0360843911767006,-8.58907508850098,22.2908096313477,1.0,6.84297520661157,6.0,0.135100573301315,10.518627166748,36.2717247009277,3.0,0.190714806318283,6.84297513961792,17.5257148742676,10.2846794128418,64.0433731079102,0.0,0.0,5.70043992996216,0.233523890376091,0.0526006817817688,11.0,8.59356117248535,0.0,0.828846633434296,5.25954675674438,35.1711349487305,1.47262907028198,3.76683783531189,33.5521278381348,1.0,0.0299809593707323,2.75987672805786,0.0,48.5775451660156,3.76538276672363,27.0,1.45630633831024,0.0,48.7147789001465,653.295837402344,1.21443164348602,5.82337999343872,0.880886435508728,44.4380416870117,1804.31591796875,0.0,8.29400444030762,8.36481475830078,0.200254559516907,2036.77319335938,2.0,0.0,2.35205149650574,3.66860318183899,0.947399318218231,2716.19311523438,0.25,1.25394332408905,0.0,6.0,2633.35693359375,58.0,0.302749425172806,,128.0,237.295791625977,0.0,6.0,453.523895263672,2486.84521484375,3.0,0.333333343267441,0.0,0.0,0.0,1225.16906738281,97.7055587768555,0.0,0.504750072956085,0.0,33.129638671875,0.171153381466866,0.0833333358168602,0.0,-0.359530836343765,0.0,0.0,-0.304091781377792,0.0,0.828975439071655,0.341746121644974,0.168061748147011,-0.0180631186813116,0.58547580242157,-0.08365797996521,0.0,5.0,0.001594407716766,4.0,0.0,0.0,27.0,0.642369091510773,3.0,1.0,0.0,394.119384765625,700.240112304688,27.0,14.2560482025146,348.297993659973,0.18924942612648,4.0,0.0,4.69116258621216,0.0,0.0,0.407407407407407,0.0,106.582000732422,11.0,1.88524770736694,0.0
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,16.0,0.0,0.0,3.30192732810974,12.0,0.0,0.0,92.762,3.28099989891052,20.0398807525635,0.0,0.517014861106873,0.0,0.0,0.0,0.0,11.0,0.438211113214493,14.2422885894775,1.75804543495178,1.0,0.0,2.0,0.15946426987648,6.0,0.0,0.0,13.0,0.0,15.9989385604858,0.736499011516571,9.76204872131348,1.02304577827454,6.0,-0.378762751817703,0.0,0.0,1.18211340904236,0.0,0.5,46.15,124.789985656738,0.0,11.8900003433228,4.0,-269.181427001953,5.0154275894165,0.283022969961166,4.0,1.44373798370361,17.0373229980469,-29.4709091186523,0.48851203918457,24.0,0.0,11.846866607666,0.0,9.20195770263672,2473.05004882812,7.28209543228149,110.0,14.9108333587646,5.86873388290405,644.0,551.660217285156,0.0,11.9529457092285,4.37867212295532,1189.97277832031,0.0,0.0,3.17443227767944,0.0672890469431877,29.0,0.0,42.3762092590332,25.9971752166748,2.29109382629395,4.0,1.0,0.0,15.0,0.0,0.0,0.321975260972977,1.62766563892365,-1.27579998970032,0.0,3.7177,0.0,0.0,5.0,84.4142150878906,0.0,0.0555555559694767,0.0,0.0,8.0,0.0,1767.0,20.3136,0.0,-182.087829589844,12.3688888888889,0.0294627826660872,-19.9356021881104,20.3136005401611,0.0,7.42439737034332,6.0,0.0548540242016315,12.3688888549805,81.1078033447266,2.0,0.0733043998479843,7.42439746856689,14.9741163253784,8.99367046356201,57.4537887573242,0.0,0.0,5.58496236801147,0.222013667225838,0.119902104139328,8.0,5.85506391525269,0.0,0.815522313117981,3.85796165466309,27.8723449707031,1.75914323329926,2.53094530105591,28.3209190368652,0.0,0.0384317636489868,1.64000129699707,0.0,34.0953903198242,1.79911375045776,25.0,0.97466778755188,0.0,32.8735809326172,595.342407226562,0.0625,2.95090103149414,0.5744309425354,30.9851036071777,1229.59497070312,0.0,3.93795084953308,3.88759779930115,0.07382932305336,1352.02099609375,0.0,0.0,0.666666686534882,1.04504311084747,0.88009786605835,1695.08544921875,0.0,0.0,0.0,5.0,1634.99267578125,54.0,0.16666667163372,46.1500015258789,110.0,194.05680847168,0.0,5.0,426.870239257812,1428.64172363281,3.0,1.78301441669464,0.0,0.0,0.0,1459.15417480469,88.5704650878906,0.0,0.837394177913666,0.0,55.4680824279785,0.18447770178318,0.117851130664349,0.0,-0.519023835659027,0.0,0.0,-0.397932350635529,0.0,0.830688774585724,0.222222223877907,-0.0902837142348289,-0.0435670018196106,0.312285453081131,0.398305952548981,0.0,2.0,-0.283496201038361,3.0,0.0,0.0,25.0,0.443470031023026,3.0,1.0,0.0,373.170684814453,804.957336425781,25.0,17.5857944488525,308.203991889954,0.175373822450638,4.0,0.0,4.44912719726562,0.0,0.0,0.52,0.0,93.1712036132812,13.0,1.34846448898315,0.0
-InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,12.0,0.70710676908493,0.0,9.35554885864258,4.0,0.0,2.8096649646759,87.21,3.71399998664856,16.1728630065918,0.0,0.501283407211304,0.0,0.0,1.0,1.0,2.0,0.371600151062012,10.0574264526367,0.0,0.0,0.0,3.0,0.266077667474747,0.0,2.0,0.0,6.0,0.0,15.9969291687012,2.7825973033905,9.98676204681396,3.17688488960266,0.0,-0.307410895824432,1.0,2.0,3.44731330871582,0.0,0.5,43.37,189.959899902344,3.0,11.8900003433228,3.0,-290.041137695312,5.10097217559814,0.216402888298035,3.0,1.45028018951416,16.6543369293213,-28.6402797698975,0.577396631240845,22.0,0.0,10.1956129074097,0.0,10.0808916091919,1939.03002929688,7.43176794052124,116.0,1.44224953651428,6.13484001159668,413.0,488.550811767578,0.0,9.47784423828125,4.42717266082764,745.945983886719,0.0,0.822267234325409,2.44903612136841,0.10162528604269,31.0,0.0,32.2553825378418,21.3903465270996,1.5067173242569,0.0,1.0,0.0,11.0,0.0,0.0,1.81525766849518,12.756326675415,3.57159996032715,0.16666667163372,4.002,0.0,0.0,1.0,128.889831542969,2.0,0.311660498380661,0.0,0.16666667163372,5.0,0.096225045621395,1112.0,18.3402646502836,0.512891709804535,-196.796020507812,6.85714285714286,0.458260327577591,-19.4327354431152,18.3402652740479,0.0,3.44047080126754,0.0,0.636521816253662,6.85714292526245,77.1850357055664,0.0,0.700114965438843,3.75308632850647,14.232816696167,7.88996887207031,53.1826171875,0.0,0.0,5.45943164825439,0.276504188776016,0.1137565523386,4.0,7.2760329246521,0.0,0.720034062862396,4.78406667709351,24.3234062194824,1.09938716888428,3.14935350418091,24.3283672332764,5.0,0.0315254367887974,2.0194628238678,0.0,34.7670211791992,4.51125478744507,23.0,0.970782160758972,0.0,34.6530113220215,601.32568359375,2.43123912811279,6.90394163131714,0.482651710510254,35.4274826049805,1442.08056640625,0.0,4.64490032196045,8.90266704559326,0.174209371209145,1700.81274414062,0.0,0.0,2.4996120929718,10.9791650772095,0.886243462562561,2239.48461914062,0.16666667163372,1.94416129589081,0.0,3.0,2048.52514648438,48.0,0.55313503742218,43.3699989318848,116.0,158.948608398438,0.0,3.0,298.590911865234,1889.79028320312,3.22000002861023,0.0,0.136082768440247,0.16666667163372,0.0,1035.98718261719,68.8553771972656,0.547409534454346,0.401483088731766,0.0,50.0306243896484,0.279965966939926,0.574761152267456,0.0,-0.188872843980789,0.0,0.0,-0.427467286586761,2.0,0.69714480638504,1.19974839687347,0.0511606745421886,-0.0422105044126511,1.58842551708221,-0.138853892683983,0.0,5.0,0.122402802109718,3.0,0.0,0.0,23.0,0.328718990087509,3.0,0.0,0.0,331.486968994141,506.132354736328,23.0,14.5135793685913,276.205992698669,0.201241239905357,3.0,0.0,4.47186422348022,0.0,0.0,0.260869565217391,0.0,88.9957962036133,6.0,1.64357173442841,0.16666667163372
-InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,11.0,0.0,0.0,0.200000002980232,8.0,2.0,1.63299322128296,91.0294,3.22199988365173,12.5274124145508,0.0,0.507962107658386,6.0,0.0,2.0,0.0,4.0,0.406034827232361,8.75061416625977,5.62163352966309,0.0,0.0,0.0,0.329573392868042,0.0,0.0,0.0,6.0,0.0,34.9739608764648,3.22429609298706,12.2414646148682,4.90218544006348,0.0,-0.351693719625473,0.0,0.0,5.57879543304443,0.0,0.454545468091965,74.06,368.446563720703,2.0,11.9985313415527,0.0,-888.919494628906,4.50638914108276,0.273887991905212,0.0,1.42819905281067,16.9662551879883,-60.7701377868652,0.514202117919922,22.0,0.0,10.107720375061,0.0,10.197247505188,834.119995117188,6.37867116928101,108.0,4.58965730667114,5.32336950302124,368.0,225.287139892578,0.333333343267441,4.25379085540771,4.01865530014038,543.531005859375,2.0,3.08616375923157,1.89236259460449,0.131758689880371,33.0,0.0,24.424898147583,25.5707988739014,1.57543420791626,0.0,0.833333313465118,0.0,10.0,0.0,0.0,4.0584545135498,5.3010458946228,2.3024001121521,0.841697573661804,3.4734,0.0,0.0,0.0,218.759124755859,0.0,0.50311952829361,2.0,0.0,8.0,0.168339520692825,1093.0,20.0454545454545,0.0,-527.781433105469,8.203125,0.0,-36.0812797546387,20.0454540252686,0.0,5.8641975308642,0.0,0.0500000007450581,8.203125,146.668701171875,0.0,0.0577350258827209,5.86419773101807,15.6244707107544,8.30953311920166,46.019100189209,0.0,0.0,5.45943164825439,0.169723987579346,0.24702775478363,3.0,9.16946220397949,0.0,0.379441410303116,4.21295833587646,71.2654113769531,0.915445804595947,3.29059624671936,36.0364608764648,0.0,0.0430677905678749,2.07146501541138,0.0,93.1433334350586,4.30562496185303,22.0,0.90849369764328,2.0,64.3285522460938,447.065002441406,0.0,6.83442640304565,0.776970624923706,73.8994979858398,1793.91076660156,0.142857149243355,0.0,8.95526027679443,0.125199198722839,2062.84008789062,2.0,1.26491105556488,3.30108642578125,0.0,0.75297224521637,2824.90795898438,0.577350258827209,0.0,0.0,4.0,2818.267578125,36.0,0.82495790719986,,108.0,79.7964935302734,0.0,4.0,-143.159408569336,2660.89453125,1.24000000953674,0.0,0.235702261328697,0.0,0.0,1432.45043945312,36.5588035583496,0.0,0.807415962219238,4.0,86.340934753418,0.620558619499207,0.0,0.142857149243355,-0.551313102245331,4.0,0.0,-1.49716866016388,2.0,0.753067851066589,0.0833333358168602,-0.0600395575165749,-0.102352522313595,0.096225045621395,0.464929014444351,0.0,0.0,-0.301689743995667,0.0,2.0,0.0,22.0,0.0,6.0,1.0,0.0,133.76057434082,322.712677001953,22.0,15.1822443008423,420.85399055481,0.145358383655548,2.0,0.0,2.12620234489441,6.0,0.0,0.272727272727273,0.0,92.5983963012695,6.0,1.65059542655945,0.090909093618393
-InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,12.0,0.571428596973419,0.0,0.47247040271759,17.0,0.0,0.0,101.0857,3.31399989128113,18.394157409668,0.0,0.504582762718201,0.0,1.0,0.0,0.0,2.0,0.459400773048401,11.8227310180664,1.08559620380402,0.0,2.0,0.0,0.24059484899044,6.0,0.0,1.0,10.0,0.0,31.9740772247314,4.39034080505371,12.5475435256958,8.5475435256958,6.0,-0.31956285238266,0.0,2.0,7.79833030700684,0.0,0.5,140.21,207.339218139648,2.0,11.8500003814697,6.0,-363.873321533203,5.93981695175171,0.232057869434357,2.0,1.50877296924591,17.5102252960205,-26.0120983123779,0.544789433479309,23.0,0.0,10.6452827453613,1.0,10.537223815918,1703.08996582031,6.36388301849365,110.0,7.54321908950806,5.47923421859741,441.0,471.896392822266,0.0,4.20838594436646,3.17033576965332,828.162231445312,1.0,0.0,1.83502876758575,0.144430801272392,30.0,0.0,43.5449676513672,21.8132705688477,1.1878776550293,1.0,1.0,0.0,11.0,0.0,0.0,3.12832951545715,2.26893973350525,1.50629997253418,0.371539771556854,5.504,0.0,0.0,2.0,140.832183837891,0.0,0.0830857455730438,0.0,0.0,6.0,0.0120431939139962,1358.0,21.0434782608696,0.0,-247.155731201172,9.474609375,0.0,-17.6683444976807,21.043478012085,1.0,8.08080808080808,6.0,0.0320750139653683,9.474609375,104.92790222168,5.0,0.0278125647455454,8.08080768585205,16.746898651123,12.3679504394531,57.2810325622559,0.0,0.0,5.52356195449829,0.212825372815132,0.154479384422302,10.0,12.6274166107178,0.0,0.694746255874634,8.74738883972168,50.4915390014648,1.21925616264343,7.94208669662476,51.0366020202637,0.0,0.0321144387125969,4.06097221374512,0.0,64.7498016357422,3.78741121292114,23.0,2.92942762374878,0.0,57.0192337036133,574.307739257812,1.44224953651428,6.46712684631348,1.95559465885162,61.1504821777344,1752.31420898438,0.0,3.15294861793518,6.43130207061768,0.13701120018959,1942.80236816406,0.0,0.0,2.93808770179749,3.37373065948486,0.845520615577698,2543.615234375,0.380900830030441,0.0,0.0,7.0,2441.67797851562,47.0,0.348461717367172,140.210006713867,110.0,229.445724487305,1.0,7.0,264.557159423828,2293.203125,2.00999999046326,0.5,0.102062076330185,0.0,0.0,1192.03552246094,88.0924301147461,0.0,0.473808616399765,1.0,47.8253707885742,0.305253744125366,0.0,0.0,-0.322112530469894,1.0,0.0,-0.535710036754608,0.0,0.83577811717987,0.102062076330185,0.221353486180305,-0.0382961332798004,0.0510310381650925,-0.109405919909477,0.0,4.0,-0.14921361207962,0.0,0.0,0.0,23.0,2.6629478931427,5.0,0.0,0.0,320.528839111328,562.517272949219,23.0,14.8163499832153,373.331998825073,0.181520789861679,3.0,0.0,3.91474342346191,0.0,0.0,0.434782608695652,0.0,106.682998657227,10.0,2.65668272972107,0.5
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,2.0,0.0,0.0,0.0,4.0,0.0,0.0,20.846,1.93299996852875,2.42800378799438,0.0,0.570684134960175,2.0,0.0,0.0,1.0,0.0,0.650701820850372,1.47986733913422,28.8183193206787,0.0,0.0,0.0,0.201657861471176,0.0,0.0,0.0,0.0,0.0,34.9701538085938,0.0,7.83088684082031,0.0,0.0,-0.148938372731209,0.0,0.0,0.0,0.0,0.5,0.0,176.825103759766,0.0,11.998706817627,0.0,-48.8815460205078,5.76896047592163,0.207124724984169,0.0,2.02095031738281,3.5773503780365,-18.0858840942383,0.799564301967621,4.0,0.0,1.73205077648163,0.0,1.73205077648163,13.0200004577637,0.0,12.0,0.0,0.0,9.0,110.907089233398,0.0,0.0,0.0,30.6591644287109,0.0,0.0,0.0,3.55846685451411e-10,0.0,0.0,3.0264139175415,10.4713592529297,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.454568654298782,2.84934401512146,1.68799996376038,0.0,1.9352,0.0,0.0,0.0,50.8782730102539,2.0,0.0,0.0,0.0,0.0,0.0,9.0,4.0,0.0,-14.064793586731,1.33333333333333,0.0,-5.20389080047607,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,,3.47489356994629,1.48744678497314,9.21358585357666,0.0,0.0,3.0,0.390500366687775,0.0,2.0,1.44464087486267,0.0,0.385452479124069,0.0,19.4255065917969,0.10655452311039,0.0,6.90347480773926,1.0,0.0363927260041237,0.0,0.0,14.6162281036377,0.0,3.0,0.0,0.0,0.0,287.732177734375,0.0,0.0,0.0,0.0,162.377029418945,0.0,0.0,0.0,0.589040040969849,136.303680419922,0.0,0.0,0.577350258827209,1.0,1.0,101.137573242188,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,12.0,3.83111977577209,0.0,0.0,-65.9180068969727,0.0,1.46000003814697,0.0,0.0,0.0,0.0,79.5407104492188,1.40311598777771,0.0,0.0571735762059689,0.0,28.557243347168,0.614547491073608,0.0,0.0,-0.0317894145846367,0.0,0.0,-0.169885560870171,0.0,0.725713610649109,0.0,0.00320262531749904,-0.0628566592931747,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,23.1741695404053,0.0,0.0,0.0,31.9115390777588,8.82162857055664,3.0,3.01294708251953,94.9279975891113,0.398324877023697,2.0,0.0,0.94813632965088,2.0,0.0,0.0,0.0,20.460599899292,0.0,8.63997096089975e-10,0.0
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,6.0,0.0,0.0,0.0,0.0,0.0,0.0,97.546,6.35799980163574,6.87090015411377,0.0,0.401108771562576,12.0,0.0,10.0,0.0,0.0,0.353641510009766,2.96157622337341,3.34200167655945,1.0,0.0,0.0,0.228884190320969,0.0,8.0,0.0,0.0,0.0,34.9799118041992,23.7589130401611,17.4356994628906,53.3493461608887,0.0,-0.189675450325012,0.0,0.0,110.983833312988,0.0,0.333333343267441,0.0,473.56787109375,0.0,11.9985313415527,0.0,-853.66650390625,9.8203125,0.0732738450169563,2.0,1.16490066051483,17.0,-70.9697036743164,0.410150408744812,22.0,0.0,9.5,0.0,12.25,214.119995117188,15.0,172.0,0.0,13.75,232.0,0.0,0.0,0.0,11.8125,0.0,0.0,0.0,9.125,0.257881075143814,78.0,0.0,5.03999996185303,0.0,6.140625,0.0,0.5,0.0,5.0,0.0,0.0,5.75434112548828,34.2224998474121,5.84999990463257,0.888375282287598,6.223,0.0,0.0,0.0,224.266525268555,0.0,8.13638210296631,0.0,0.0,0.0,3.53702473640442,680.0,14.3520710059172,0.125,-404.269012451172,2.33333333333333,0.941946685314178,-33.6089706420898,14.3520708084106,0.0,0.478710002519526,0.0,4.06130933761597,2.33333325386047,0.0,0.0,13.5892601013184,0.478709995746613,18.6067218780518,10.3033609390259,43.7599983215332,0.0,0.0,5.45943164825439,0.311087131500244,0.0,0.0,13.6068620681763,0.0,0.0,17.2899150848389,114.553039550781,0.0,15.9015398025513,49.4208488464355,0.0,0.0,13.7587175369263,0.0,133.881103515625,19.625,26.0,10.7297611236572,0.0,318.319915771484,473.56787109375,0.0,42.875,7.26495933532715,321.417358398438,4164.9453125,0.0,0.0,86.328125,0.126115366816521,6187.4697265625,0.0,0.0,5.0,0.0,1.0,12246.8056640625,0.75,0.0,0.0,0.0,13292.548828125,22.0,6.40625,0.0,172.0,33.4523048400879,0.0,0.0,-473.56787109375,6848.66748046875,1.24000000953674,0.0,2.6875,0.0,0.0,853.66650390625,15.3650522232056,0.125,0.602841317653656,0.0,70.9697036743164,1.0,0.875,25.576530456543,0.102716021239758,0.0,0.0,-1.80262756347656,0.0,0.588476479053497,3.5625,-0.126361042261124,-0.149861738085747,11.3125,-0.694082379341125,0.0,0.0,0.196705862879753,0.0,0.0,0.0,26.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,0.0,545.545986175537,0.0877137333154678,0.0,0.0,2.13744854927063,12.0,0.0,0.0,0.0,92.3588027954102,0.0,1.77187514305115,0.0
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,10.0,0.0,0.0,0.0,17.0,0.0,0.0,89.7045,5.35799980163574,22.7057399749756,0.0,0.484873265028,0.0,0.0,0.0,0.0,9.0,0.422893941402435,18.0947532653809,7.72954368591309,2.0,0.0,0.0,0.23543144762516,0.0,0.0,0.0,12.0,0.0,31.9740753173828,4.35928630828857,14.1772222518921,6.61626863479614,0.0,-0.280452758073807,0.0,1.0,6.42212295532227,0.0,0.5,102.78,163.347702026367,0.0,11.8900003433228,0.0,-163.520278930664,5.45664978027344,0.347693175077438,6.0,1.45257651805878,12.9852809906006,-17.2924518585205,0.544809341430664,17.0,0.0,8.18198013305664,0.0,6.1819806098938,1577.05004882812,4.15165042877197,68.0,8.99300861358643,2.78033018112183,236.0,470.413726806641,0.0,0.0,1.81066012382507,470.910705566406,0.0,0.0,1.46783006191254,0.0412933342158794,18.0,0.0,37.95458984375,13.0301523208618,0.640165030956268,0.0,1.0,0.0,9.0,0.0,0.0,2.46598482131958,0.00133956002537161,0.0366000011563301,0.503367066383362,6.6944,0.0,0.0,0.0,103.523475646973,0.0,0.0,0.0,0.0,6.0,0.0,616.0,17.0,0.0,-103.632850646973,11.1111111111111,0.0,-10.9592885971069,17.0,3.0,9.679012345679,0.0,0.0,11.1111106872559,28.257080078125,0.0,0.0,9.67901229858398,14.117600440979,10.4593801498413,52.2554092407227,0.0,0.0,5.08746290206909,0.161782443523407,0.0445863045752048,1.0,10.1684284210205,0.0,0.742256760597229,8.5757703781128,41.8081436157227,0.743040978908539,7.20456600189209,41.0994491577148,0.0,0.0205600280314684,5.49900245666504,0.0,53.7983322143555,1.43566012382507,16.0,4.75669145584106,0.0,38.7608604431152,605.504333496094,0.300000011920929,2.03033018112183,2.57790398597717,38.7608604431152,1351.56762695312,0.0,5.55088710784912,1.88832521438599,0.235120132565498,1428.52685546875,0.0,0.0,0.926776707172394,0.0,0.955413699150085,1628.00305175781,0.176776692271233,0.0,0.0,4.0,1614.37170410156,44.0,0.0,102.779998779297,68.0,171.905685424805,1.0,4.0,307.066009521484,1500.91467285156,2.23000001907349,0.0,0.0,0.0,0.0,634.430969238281,86.8788070678711,0.0,0.161327794194221,0.0,30.3226051330566,0.257743209600449,0.0,0.0,-0.123489819467068,0.0,0.0,-0.258015513420105,0.0,0.968055427074432,0.0,0.112704828381538,-0.0272854287177324,0.0,-0.0732213258743286,0.0,3.0,-0.00128925079479814,6.0,0.0,0.0,16.0,0.155428469181061,1.0,0.0,0.0,298.130065917969,298.445037841797,16.0,8.25800800323486,287.306000709534,0.28009632229805,4.0,0.0,3.67339015007019,0.0,0.0,0.75,0.0,79.6408996582031,12.0,0.93759572505951,0.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,5.0,0.5,0.0,0.0,7.0,0.0,0.0,26.83,0.955999970436096,7.13775205612183,0.0,0.513335287570953,0.0,0.0,0.0,1.0,1.0,0.266643792390823,6.06276655197144,4.36751317977905,0.0,0.0,0.0,0.285360097885132,0.0,0.0,0.0,3.0,0.0,15.9959173202515,0.0680413842201233,6.08470726013184,0.0580769516527653,0.0,-0.31257238984108,0.0,1.0,0.0240562614053488,0.0,0.400000005960464,26.3,99.6448287963867,0.0,11.789999961853,1.0,-70.4660263061523,3.96330833435059,0.387045800685883,0.0,1.36950576305389,5.69867038726807,-17.9702816009521,0.58952671289444,7.0,0.0,3.30806040763855,0.0,2.30209517478943,154.020004272461,1.47839784622192,24.0,0.333333343267441,0.696923434734344,45.0,265.103942871094,0.0,1.41421353816986,0.20412415266037,187.474060058594,0.0,0.0,0.0,0.0295267812907696,5.0,0.0,11.6196556091309,12.9804983139038,0.0,0.0,0.666666686534882,0.0,4.0,0.0,0.0,0.0481125228106976,0.743733763694763,0.862399995326996,0.0,0.7355,0.0,0.0,1.0,36.345329284668,2.0,0.0,0.0,0.0,2.0,0.0,50.0,7.0,0.0,-25.7023963928223,4.16666666666667,0.0,-6.55463838577271,7.0,0.0,3.84,0.0,0.0,4.16666650772095,59.5478019714355,0.0,0.0,3.83999991416931,4.30806064605713,2.10095357894897,15.7383441925049,0.0,0.0,3.80735492706299,0.121078833937645,0.163257017731667,5.0,0.956172466278076,0.0,0.726812422275543,0.453263133764267,8.54893779754639,0.513981342315674,0.201184466481209,6.99627590179443,1.0,0.0355875007808208,0.0589255653321743,0.0,7.77074480056763,0.492799282073975,6.0,0.0,0.0,5.99627590179443,305.200988769531,0.200000002980232,0.40824830532074,0.0,3.33209204673767,200.170608520508,0.0,2.0,0.20412415266037,0.403482526540756,184.141876220703,0.0,0.0,0.288675129413605,0.81649661064148,0.836742997169495,172.791488647461,0.0,0.0,0.0,2.0,132.582962036133,15.0,0.0,26.2999992370605,24.0,14.9415559768677,0.0,2.0,165.459121704102,74.7263870239258,1.78999996185303,0.0,0.0,0.0,0.0,257.940093994141,6.69952726364136,0.0,0.272876739501953,0.0,30.9507808685303,0.273187577724457,0.0,0.0,-0.183973640203476,0.0,0.0,-0.193190559744835,1.0,0.741032481193542,0.0,0.0750105679035187,-0.0492675602436066,0.0,-0.0217447988688946,0.0,1.0,-0.00594064220786095,0.0,0.0,0.0,6.0,3.40064716339111,2.0,0.0,0.0,96.6963424682617,68.3809356689453,6.0,4.73462104797363,92.0529975891113,0.441959112882614,3.0,0.0,0.864230692386627,0.0,0.0,0.5,0.0,26.3542995452881,3.0,0.210754841566086,0.0
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,3.0,0.0,0.0,0.0,4.0,0.0,0.0,14.1716,-1.20799994468689,2.72589325904846,0.0,0.485584765672684,0.0,0.0,0.0,0.0,2.0,0.291550278663635,1.58556032180786,17.9701633453369,0.0,0.0,0.0,0.0917550921440125,0.0,0.0,0.0,1.0,0.0,15.9982576370239,0.0,4.58593988418579,0.0,0.0,-0.418353050947189,0.0,0.0,0.0,0.0,0.333333343267441,40.46,65.2450790405273,0.0,11.9966878890991,0.0,-51.3328475952148,3.43122100830078,0.186249747872353,0.0,1.42568898200989,3.41421365737915,-25.6664237976074,0.648553967475891,4.0,0.0,1.91421353816986,0.0,1.0,69.0199966430664,0.5,10.0,1.0,0.0,14.0,200.65087890625,0.0,0.0,0.0,157.866027832031,2.0,0.0,0.0,0.14333301782608,1.0,0.0,6.559241771698,21.5748500823975,0.0,0.0,0.5,0.0,2.0,0.0,0.0,0.0,0.805326759815216,-0.89740002155304,0.0,-1.029,0.0,0.0,0.0,17.3484020233154,0.0,0.0,0.0,0.0,2.0,0.0,10.0,4.0,0.0,-13.6491966247559,3.0,0.0,-6.82459831237793,4.0,0.0,4.0,0.0,0.0,3.0,128.602630615234,0.0,0.0,4.0,2.30864071846008,1.13245558738708,9.12475776672363,0.0,0.0,3.0,0.275000661611557,0.483657717704773,0.0,0.447213590145111,0.0,0.754621744155884,0.100000001490116,5.54893827438354,0.593713521957397,0.0,3.66418385505676,0.0,0.0811401978135109,0.0,0.0,2.66418385505676,0.0,3.0,0.0,2.0,1.77446901798248,137.293319702148,0.0,0.0,0.0,0.0,65.5588302612305,0.0,0.0,0.0,0.266700953245163,52.427791595459,0.0,0.0,0.0,0.0,0.516342282295227,31.4948768615723,0.0,0.0,0.0,2.0,11.8465032577515,10.0,0.0,40.4599990844727,10.0,5.29123258590698,0.0,2.0,135.405792236328,0.0,1.46000003814697,0.0,0.0,0.0,0.0,209.198867797852,2.10095191001892,0.0,0.19018229842186,2.0,47.2412757873535,0.245378240942955,0.0,0.0,-0.0475455746054649,2.0,0.0,-0.193056151270866,0.0,0.55115020275116,0.0,-0.0950911492109299,-0.0965280756354332,0.0,0.0475455746054649,0.0,0.0,0.0,0.0,2.0,0.0,3.0,9.73495292663574,2.0,0.0,0.0,53.3522529602051,41.9759368896484,3.0,5.73666524887085,56.019998550415,0.5,2.0,0.0,0.749622404575348,0.0,0.0,0.333333333333333,0.0,14.5536003112793,1.0,0.390710473060608,0.333333343267441
-InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,10.0,0.0,2.0,9.74804782867432,3.0,1.0,2.87443280220032,79.3201,1.49199998378754,17.3330821990967,0.0,0.402027994394302,0.0,0.0,1.0,0.0,0.0,0.317388504743576,12.7729768753052,3.44047594070435,0.0,0.0,2.0,0.363693624734879,10.0,2.0,1.0,3.0,0.0,16.0061473846436,2.66414952278137,10.8114433288574,2.55706739425659,11.0,-0.330943763256073,0.0,2.0,2.59386992454529,0.0,0.5,94.48,232.890258789062,1.0,11.9884510040283,7.0,-461.060791015625,4.57598543167114,0.302684903144836,0.0,1.29441428184509,16.77565574646,-41.3229789733887,0.574997782707214,23.0,0.0,10.8252229690552,0.0,10.6092195510864,1258.06005859375,9.03110218048096,126.0,5.08567523956299,6.96611356735229,380.0,392.026733398438,0.0,11.0745363235474,5.64990139007568,776.108703613281,2.0,0.767164587974548,4.09504747390747,0.0413759686052799,41.0,0.0,23.8005199432373,26.6751365661621,3.04514098167419,2.0,1.0,0.0,9.0,0.0,0.0,1.19766139984131,0.00388129008933902,0.0623000003397465,0.0721687823534012,0.653800000000002,0.0,0.0,0.0,145.537094116211,3.0,0.486524313688278,1.0,0.0,3.0,0.0853449404239655,1103.0,17.8112,0.0,-288.124725341797,6.71883656509695,0.0279508493840694,-25.8234329223633,17.8111991882324,0.0,3.25443786982249,11.0,0.113389797508717,6.71883678436279,172.069427490234,5.0,0.170629993081093,3.2544379234314,13.122239112854,7.37435865402222,46.9614791870117,1.0,0.0,5.52356195449829,0.221710830926895,0.275347650051117,18.0,6.1300048828125,0.0,0.62732607126236,4.36907386779785,26.4033718109131,1.241938829422,2.50796866416931,26.99338722229,3.0,0.0426858849823475,1.6502298116684,0.0,42.3460502624512,6.05150079727173,25.0,0.968025505542755,1.0,46.259937286377,452.847595214844,1.14471423625946,8.25958824157715,0.575622916221619,40.2596130371094,1591.98449707031,1.14471423625946,1.83213186264038,10.9515066146851,0.147938370704651,1917.74536132812,0.0,0.0,2.29106426239014,5.64735412597656,0.724652349948883,2850.841796875,0.117851130664349,1.88988161087036,0.0,5.0,2884.02856445312,40.0,1.17717695236206,,126.0,113.538177490234,0.0,6.0,159.136489868164,2399.91796875,2.67000007629395,0.0,0.201184466481209,0.0,0.0,1237.16955566406,61.0021629333496,0.0,0.537229537963867,1.0,67.9981155395508,0.372673898935318,0.0833333358168602,0.0,-0.279238075017929,2.0,0.0,-0.737795233726501,0.0,0.787394285202026,0.401780605316162,0.00550627941265702,-0.0661255493760109,0.722153306007385,0.0419515334069729,0.0,3.0,-0.178618982434273,2.0,0.0,0.0,25.0,1.02354168891907,6.0,2.0,1.0,244.984176635742,485.003540039062,25.0,16.6697463989258,294.204993247986,0.165490463376045,3.0,0.0,3.8429319858551,0.0,0.0,0.12,0.0,87.6526031494141,3.0,0.717173039913177,0.650697648525238
-InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,9.0,0.0,0.0,2.67269611358643,3.0,0.0,0.0,70.187,0.925999999046326,14.5428953170776,0.0,0.37867271900177,0.0,0.0,0.0,0.0,5.0,0.461657971143723,11.4683933258057,0.213732734322548,0.0,0.0,0.0,0.287898898124695,0.0,0.0,1.0,2.0,0.0,15.995924949646,1.4089457988739,10.1834526062012,1.9582142829895,0.0,-0.280829101800919,0.0,2.0,2.30806422233582,0.0,0.444444447755814,60.13,115.027931213379,2.0,11.99338722229,0.0,-186.856887817383,5.23080110549927,0.341443091630936,6.0,1.44510996341705,13.2840929031372,-17.8017101287842,0.604779303073883,18.0,0.0,8.51974487304688,0.0,7.8145318031311,1375.06005859375,6.46329498291016,92.0,6.08364343643188,5.35200119018555,253.0,415.085968017578,1.19055080413818,5.90705013275146,4.05395364761353,674.285522460938,1.0,0.0,2.16875624656677,0.087236113846302,30.0,0.0,32.5665550231934,18.5219211578369,1.56949508190155,0.0,0.800000011920929,0.0,8.0,0.0,0.0,0.725150883197784,1.43041598796844,-1.19599997997284,0.0,0.513199999999999,0.0,0.0,0.0,60.9779090881348,0.0,0.167408898472786,0.0,0.0,0.0,0.0,571.0,14.409972299169,0.0,-99.055435180664,5.96982167352538,0.0,-9.43693351745605,14.4099721908569,0.0,2.96296296296296,6.0,0.116495832800865,5.96982145309448,75.9222717285156,0.0,0.0866507217288017,2.96296286582947,11.3483715057373,6.55047798156738,41.7934455871582,0.0,0.0,5.16992521286011,0.124173112213612,0.143218785524368,7.0,5.34208583831787,0.0,0.783012807369232,3.77502131462097,20.9888896942139,1.2719634771347,2.77497601509094,21.4922218322754,2.0,0.0349395126104355,1.87325382232666,0.0,31.3461742401123,3.42854905128479,19.0,0.83457738161087,0.0,34.9836082458496,454.191619873047,0.94494080543518,5.68945217132568,0.564530789852142,33.5076141357422,1162.88208007812,0.0,2.13494205474854,8.391921043396,0.176959216594696,1353.41906738281,3.0,1.5,1.36779630184174,3.53277564048767,0.85678118467331,1889.72033691406,0.0,0.0,0.0,4.0,1971.0439453125,40.0,0.524034321308136,,92.0,78.3676223754883,0.0,6.0,300.058044433594,1632.7919921875,2.11999988555908,0.0,0.0,0.0,0.0,861.142395019531,37.5506019592285,0.0,0.514278054237366,0.0,36.3236312866211,0.216987207531929,0.0,0.0,-0.511246204376221,0.0,0.0,-0.352484405040741,0.0,0.90916758775711,0.1474229991436,0.637030243873596,-0.0335809141397476,0.247386604547501,-0.697890937328339,0.0,3.0,0.460870683193207,3.0,0.0,0.0,19.0,0.656685173511505,6.0,1.0,0.0,220.042846679688,357.448150634766,19.0,9.81872844696045,232.157995223999,0.172782838344574,0.0,0.0,1.80583655834198,0.0,0.0,0.105263157894737,0.0,58.717098236084,2.0,1.26866567134857,0.25
-InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,9.0,0.0,0.0,0.333333343267441,8.0,0.0,1.0,78.29,2.38000011444092,12.0125780105591,0.0,0.432114660739899,1.0,0.0,1.0,0.0,6.0,0.332039833068848,5.15837621688843,2.78282022476196,0.0,0.0,1.0,0.128447934985161,6.0,0.0,2.0,6.0,1.0,34.9688529968262,1.53884994983673,12.3196926116943,2.09057855606079,6.0,-0.289546310901642,1.0,0.0,2.25679206848145,0.0,0.444444447755814,54.5,210.986358642578,0.0,11.8500003814697,5.0,-328.967498779297,5.25890874862671,0.0720609426498413,3.0,1.2015255689621,14.4244394302368,-33.998779296875,0.437371075153351,20.0,0.0,9.698637008667,0.0,8.13088130950928,1384.05004882812,6.78417205810547,98.0,15.7085065841675,5.27333498001099,291.0,430.892700195312,0.0,7.76046514511108,3.87280654907227,671.842956542969,2.0,5.38346910476685,2.6376621723175,0.15922474861145,28.0,0.0,26.0173473358154,23.9255828857422,1.68101370334625,2.0,0.800000011920929,0.0,8.0,0.0,0.0,0.810895681381226,0.000670809997245669,-0.025900000706315,0.0625,3.58328,0.0,1.0,0.0,135.427719116211,0.0,0.100592233240604,0.0,0.0,2.0,0.020833333954215,791.0,16.3718820861678,0.0,-211.157348632812,7.85204081632653,0.0559016987681389,-21.8231029510498,16.3718814849854,0.0,4.25,11.0,0.067306250333786,7.85204076766968,81.9366607666016,4.0,0.0651501640677452,4.25,12.5803623199463,7.44285678863525,46.9826545715332,0.0,0.0,5.32192802429199,0.411360681056976,0.127651244401932,6.0,5.68174505233765,0.0,0.671298921108246,4.01101112365723,29.1527061462402,1.04668152332306,2.6960437297821,24.308837890625,0.0,0.037274282425642,1.83616948127747,1.0,33.4543762207031,2.98497295379639,21.0,1.13809013366699,0.0,33.2329559326172,559.9423828125,0.0,4.78946590423584,0.621197819709778,32.9735794067383,1395.13159179688,0.5,2.45190572738647,5.70177936553955,0.091624528169632,1603.38793945312,1.0,1.41421353816986,1.24692618846893,0.31622776389122,0.872348725795746,2179.7978515625,0.102062076330185,0.25,0.0,3.0,2161.46142578125,41.0,0.216506347060204,,98.0,105.57568359375,0.0,4.0,219.906341552734,2056.40014648438,2.55999994277954,0.0,0.0510310381650925,0.0,0.0,1000.81042480469,44.8081588745117,0.0,0.292600810527802,0.0,57.9243583679199,0.328701108694077,0.144337564706802,0.0,-0.134140655398369,0.0,0.0,-0.51250696182251,0.0,0.533372223377228,0.185395404696465,-0.00453827995806932,-0.0529675744473934,0.176031038165092,-0.0465527698397636,0.0,1.0,0.0805032402276993,3.0,0.0,0.0,21.0,1.29723024368286,4.0,1.0,0.0,276.580993652344,431.241912841797,21.0,15.3573303222656,271.645994186401,0.185629174113274,6.0,0.0,4.9415020942688,1.0,0.365148365497589,0.285714285714286,0.25,82.5363006591797,6.0,1.91269958019257,0.0
-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%29,8.0,0.63245552778244,0.0,2.52506470680237,5.0,1.0,0.0,58.8218,2.27300000190735,11.4185476303101,0.0,0.427237182855606,0.0,,0.0,0.0,0.0,0.493467897176743,6.30900049209595,2.3094003200531,0.0,0.0,0.0,0.283412516117096,6.0,0.0,0.0,4.0,0.0,15.9969244003296,0.426767140626907,8.80163097381592,0.534531712532043,6.0,-0.340509951114655,0.0,,0.584307789802551,0.0,0.5,51.05,140.712921142578,1.0,11.8900003433228,6.0,-201.418441772461,4.71490955352783,0.164391607046127,1.0,1.41912126541138,11.2591485977173,-20.3087310791016,0.498416185379028,15.0,,7.13022899627686,,6.18328762054443,690.039978027344,4.24269247055054,68.0,3.96540641784668,3.19405055046082,181.0,345.746673583984,0.0,5.91147565841675,2.59349179267883,494.906585693359,1.0,0.0,1.43630719184875,0.0703367218375206,18.0,,21.5501041412354,18.8913726806641,0.910551369190216,2.0,1.0,,7.0,,,0.394378215074539,0.413577616214752,0.643100023269653,0.0,2.3964,,0.0,,68.4511489868164,0.0,0.0138888889923692,0.0,0.0,2.0,0.0,384.0,13.0666666666667,0.0,-97.98193359375,6.55401662049861,0.0,-9.8793773651123,13.0666666030884,,4.57142857142857,6.0,0.0277777779847383,6.55401659011841,73.6267700195312,4.0,0.0226804614067078,4.57142877578735,9.09767532348633,4.72455263137817,32.8678932189941,0.0,,4.90689039230347,0.377141118049622,0.151352271437645,11.0,3.22158408164978,0.0,0.710740804672241,1.60436177253723,17.6833953857422,1.01736426353455,1.02977311611176,16.9928302764893,1.0,0.0388344116508961,0.661624610424042,0.0,22.8739528656006,1.59060096740723,15.0,0.280906409025192,,21.2652988433838,412.832824707031,0.595275402069092,2.25120639801025,0.140148222446442,19.3249225616455,714.447998046875,0.0,2.27924919128418,3.15562224388123,0.197957754135132,777.054504394531,,0.0,1.03025674819946,3.67871379852295,0.848647713661194,975.557006835938,0.0,0.0,0.0,4.0,925.726928710938,30.0,0.0833333358168602,51.0499992370605,68.0,68.9340286254883,,4.0,205.033752441406,807.041687011719,2.23000001907349,0.333333343267441,0.0,0.0,0.0,696.325012207031,35.6947937011719,0.0,0.423531085252762,1.0,39.2001037597656,0.289259225130081,0.0,0.0,-0.318206131458282,1.0,0.0,-0.414049655199051,0.0,0.747979700565338,0.0833333358168602,0.129867836833,-0.0417480319738388,0.117851130664349,0.0344964899122715,0.0,3.0,-0.14877849817276,0.0,1.0,,15.0,0.560295403003693,2.0,0.0,0.0,168.191787719727,240.752059936523,15.0,9.1898889541626,194.124995231628,0.237805634737015,0.0,0.0,4.30640411376953,,0.0,0.266666666666667,0.0,61.6697998046875,4.0,0.803143262863159,0.0
-InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,7.0,0.81649661064148,0.0,6.9158091545105,4.0,0.0,3.96540641784668,71.9028,1.20799994468689,9.82001686096191,0.0,0.483165293931961,1.0,0.0,1.0,0.0,0.0,0.244397565722466,5.35370397567749,6.23467302322388,0.0,0.0,4.0,0.302800387144089,12.0,1.0,0.0,2.0,0.0,34.9688529968262,1.65993511676788,11.4140119552612,2.54178547859192,12.0,-0.370968580245972,0.0,1.0,3.3627781867981,0.0,0.428571432828903,46.53,262.51611328125,0.0,11.8500003814697,8.0,-380.713439941406,4.9603476524353,0.158887103199959,0.0,1.12760519981384,13.6209554672241,-39.8108749389648,0.400042325258255,19.0,0.0,9.08557033538818,0.0,8.41869831085205,682.039978027344,7.80737590789795,106.0,7.31527996063232,6.52194881439209,231.0,238.471466064453,0.0,15.8463182449341,5.64978790283203,345.842712402344,1.0,2.41319155693054,3.96457982063293,0.136614739894867,37.0,0.0,15.3192768096924,16.3755874633789,2.8076286315918,5.0,0.75,0.0,6.0,0.0,0.0,0.749529123306274,2.75261282920837,1.65910005569458,0.0279508493840694,2.7293,0.0,0.0,1.0,131.517318725586,1.0,0.192184686660767,0.0,0.0,0.0,0.0207959059625864,592.0,13.9591836734694,0.0,-190.732711791992,5.080078125,0.03125,-19.9447536468506,13.9591836929321,0.0,2.0,12.0,0.153603240847588,5.080078125,96.6588821411133,7.0,0.269987106323242,2.0,10.9390554428101,6.17243432998657,38.3207244873047,0.0,0.0,5.24792766571045,0.318202465772629,0.192936673760414,12.0,4.87391710281372,0.0,0.476002722978592,3.69433355331421,29.0361614227295,0.690321922302246,2.76896333694458,24.2801055908203,1.0,0.0326866135001183,2.05566787719727,0.0,38.3384017944336,4.68410158157349,21.0,1.22985076904297,1.0,45.4412422180176,404.328704833984,0.0,8.30232620239258,0.742888212203979,42.2206687927246,1419.07263183594,0.0,1.17609488964081,12.9808511734009,0.208745092153549,1752.99621582031,0.0,0.0,1.59689211845398,1.46086823940277,0.807063341140747,2705.52270507812,0.096225045621395,0.333333343267441,0.0,3.0,2844.12768554688,30.0,0.80625718832016,46.5299987792969,106.0,60.3663177490234,0.0,3.0,-24.0446624755859,2330.67895507812,2.67000007629395,0.0,0.146608799695969,0.0,0.0,726.55615234375,28.1033554077148,0.0,0.411497235298157,1.0,56.1864624023438,0.523997247219086,0.0555555559694767,0.0,-0.200779139995575,1.0,0.0,-0.759925901889801,0.0,0.810883283615112,0.3961401283741,-0.0584108382463455,-0.0794647932052612,0.838492631912231,0.111133985221386,0.0,1.0,-0.0547018684446812,0.0,1.0,0.0,21.0,0.0787770226597786,3.0,0.0,0.0,119.471237182617,173.262908935547,21.0,8.20396518707275,263.614993095398,0.255750954151154,0.0,0.0,3.12475347518921,1.0,0.0,0.0952380952380952,0.0,78.603401184082,2.0,1.34155893325806,0.333333343267441
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,3.0,0.0,0.0,0.0,5.0,0.0,0.0,16.4135,0.157000005245209,2.83423829078674,0.0,0.491403847932816,1.0,0.0,0.0,0.0,1.0,0.298925548791885,1.860316157341,16.8634986877441,0.0,0.0,0.0,0.279844343662262,0.0,0.0,0.0,1.0,0.0,34.9693794250488,0.0731925070285797,6.23029804229736,0.0,0.0,-0.330229640007019,0.0,1.0,0.0,0.0,0.333333343267441,40.13,171.531692504883,0.0,11.998706817627,0.0,-129.803176879883,3.58199572563171,0.242279380559921,0.0,1.45279133319855,4.28445720672607,-39.8703880310059,0.662461876869202,5.0,0.0,2.27005553245544,0.0,1.80209517478943,29.0300006866455,0.81649661064148,16.0,0.0,0.0,19.0,182.851852416992,0.0,1.0,0.0,138.369476318359,1.0,0.0,0.0,0.109968490898609,2.0,0.0,4.65762090682983,27.0195331573486,0.0,0.0,0.5,0.0,2.0,0.0,0.0,0.0645497217774391,0.0916272923350334,0.302700012922287,0.0,-1.0249,0.0,0.0,0.0,60.7880058288574,1.0,0.0,0.0,0.0,1.0,0.0,18.0,5.0,0.0,-46.0001068115234,2.25,0.0,-14.1294088363647,5.0,0.0,4.0,0.0,0.0,2.25,157.255996704102,0.0,0.0,4.0,3.19646215438843,1.58306801319122,9.3043794631958,1.0,0.0,3.32192802429199,0.233658999204636,0.443745195865631,3.0,0.794630408287048,0.0,0.515971601009369,0.342947721481323,14.2616920471191,0.390451192855835,0.0,6.61592149734497,1.0,0.0762437582015991,0.0,0.0,7.39039039611816,0.40824830532074,4.0,0.0,1.0,7.86397123336792,197.127548217773,0.0,0.0,0.0,0.0,118.837448120117,0.0,0.0,0.0,0.369782209396362,103.28035736084,0.0,0.0,0.40824830532074,0.0,0.556254804134369,86.870964050293,0.0,0.0,0.0,1.0,36.3786201477051,8.0,0.0,37.2999992370605,16.0,5.2364296913147,0.0,2.0,11.320164680481,0.0,1.35000002384186,0.0,0.0,0.0,0.0,268.172637939453,2.01820969581604,0.0,0.270549327135086,0.0,66.8899230957031,0.484028369188309,0.0,0.0,-0.091614805161953,1.0,0.0,-0.366278767585754,0.0,0.514269709587097,0.0,-0.104217812418938,-0.112506315112114,0.0,0.0605579502880573,0.0,0.0,0.0,0.0,0.0,0.0,4.0,6.54721260070801,2.0,0.0,0.0,64.7996826171875,49.0358657836914,4.0,9.5752773284912,91.4729976654053,0.436360239982605,2.0,0.0,0.662245273590088,1.0,0.0,0.25,0.0,17.396900177002,1.0,0.311676919460297,0.5
-InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,12.0,0.0,0.0,13.0013074874878,6.0,2.0,0.0,81.6256,2.23600006103516,14.6917362213135,0.0,0.521409749984741,6.0,0.0,0.0,0.0,0.0,0.241431310772896,11.0314311981201,4.53283405303955,0.0,0.0,1.0,0.267854779958725,12.0,0.0,0.0,3.0,0.0,34.969856262207,1.34640765190125,9.49034404754639,1.65519380569458,12.0,-0.344141811132431,0.0,0.0,1.68097031116486,0.0,0.5,65.18,367.483123779297,0.0,11.9974088668823,11.0,-822.050415039062,4.52879285812378,0.313144713640213,0.0,1.2894686460495,18.0161437988281,-62.2127380371094,0.526627600193024,24.0,0.0,11.2181215286255,0.0,10.5670976638794,409.100006103516,8.74376392364502,122.0,1.85314404964447,6.87813758850098,469.0,223.194381713867,0.0,9.32117748260498,4.32848215103149,499.280151367188,2.0,0.0,2.93833780288696,0.0745124295353889,40.0,0.0,14.8512420654297,31.1961154937744,1.44222116470337,8.0,1.0,0.0,11.0,0.0,4.0,0.730771243572235,5.0625,2.25,0.0,5.1001,0.0,0.0,0.0,217.064025878906,1.0,0.136476889252663,1.0,0.0,0.0,0.0,1412.0,20.3136,0.0,-485.566680908203,8.5895061728395,0.0,-36.7476654052734,20.3136005401611,0.0,4.80340264650284,12.0,0.0420984588563442,8.58950614929199,257.545684814453,4.0,0.0928361415863037,4.80340242385864,12.8779001235962,6.8028302192688,39.0327568054199,0.0,0.0,5.58496236801147,0.174627959728241,0.436017423868179,18.0,5.04849910736084,0.0,0.377861648797989,3.30300855636597,47.7025985717773,0.845266878604889,2.08136105537415,32.5595397949219,2.0,0.0528141222894192,1.0916188955307,0.0,51.3122634887695,4.96643447875977,25.0,0.558327436447144,2.0,68.1340713500977,333.1318359375,0.0,7.89537048339844,0.197711646556854,65.3027725219727,1299.99084472656,0.5,0.0,10.1936092376709,0.119678124785423,1506.4951171875,0.0,0.0,2.08661222457886,0.0,0.563982605934143,2065.53198242188,0.0,0.0,0.0,4.0,2105.587890625,30.0,0.690232276916504,65.1800003051758,122.0,88.8615341186523,0.0,4.0,-144.28874206543,1697.06103515625,1.89999997615814,0.0,0.0,0.0,0.0,1321.33056640625,43.1869964599609,0.0,0.625495433807373,2.0,93.4088516235352,0.622138321399689,0.0,0.0,-0.258042871952057,2.0,0.0,-1.3917076587677,0.0,0.813540577888489,0.113402299582958,0.100383542478085,-0.105324372649193,0.388885170221329,-0.339187115430832,0.0,0.0,0.233944743871689,0.0,2.0,0.0,25.0,1.43773937225342,4.0,0.0,0.0,131.835906982422,294.913543701172,25.0,18.4268436431885,375.063989639282,0.153782457113266,0.0,0.0,2.56558799743652,2.0,0.0,0.12,0.0,86.7166976928711,3.0,1.09471690654755,0.25
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,5.0,0.0,0.0,0.333333343267441,8.0,0.0,0.0,20.527,-0.416000008583069,5.48327493667603,0.0,0.556409537792206,0.0,0.0,0.0,0.0,0.0,0.319606393575668,4.34999418258667,7.9567985534668,0.0,0.0,0.0,0.30278879404068,0.0,0.0,0.0,2.0,0.0,15.9992818832397,0.0608580633997917,6.38263320922852,0.0304290316998959,0.0,-0.347371846437454,0.0,2.0,0.0260308757424355,0.0,0.400000005960464,80.26,175.743072509766,0.0,11.9964609146118,2.0,-207.024322509766,3.69746875762939,0.344990342855453,0.0,1.49189901351929,6.56891393661499,-51.3182563781738,0.615883111953735,8.0,0.0,3.62589764595032,0.0,3.3650438785553,65.0400009155273,1.32136726379395,30.0,1.0,0.666666686534882,56.0,147.258071899414,0.0,2.82842707633972,0.666666686534882,173.469146728516,2.0,0.0,0.0,0.0142707927152514,5.0,0.0,6.28882789611816,23.1263675689697,0.0,0.0,0.666666686534882,0.0,4.0,0.0,0.0,0.105409257113934,0.0507150404155254,-0.225199997425079,0.0,-2.9576,0.0,0.0,0.0,56.7652130126953,2.0,0.0,0.0,0.0,0.0,0.0,74.0,8.0,0.0,-66.8690948486328,3.9375,0.0,-16.575855255127,8.0,0.0,7.2,0.0,0.0,3.9375,260.230865478516,0.0,0.0,7.19999980926514,3.86562442779541,1.76614546775818,12.91517162323,2.0,0.0,4.0,0.192408755421638,0.805665493011475,8.0,1.00980865955353,0.0,0.455905705690384,0.368487298488617,11.0978765487671,0.537054300308228,0.142576977610588,8.32836818695068,2.0,0.0715984106063843,0.0609845854341984,0.0,10.8773059844971,0.577350258827209,7.0,0.0,2.0,6.32836771011353,62.770263671875,0.0,0.333333343267441,0.0,5.32836771011353,203.990234375,0.0,0.0,0.666666686534882,0.240680664777756,198.161087036133,0.0,0.0,0.81649661064148,0.0,0.194334506988525,200.573196411133,0.0,0.0,0.0,2.0,130.272674560547,12.0,0.0,74.5999984741211,30.0,10.8547172546387,0.0,4.0,-28.4850082397461,86.5368957519531,1.46000003814697,0.0,0.0,0.0,0.0,380.493469238281,5.01232099533081,0.0,0.396464765071869,0.0,74.4446258544922,0.544094264507294,0.0,0.0,-0.204484328627586,2.0,0.0,-0.640939950942993,2.0,0.611787557601929,0.0,0.0623617954552174,-0.158879488706589,0.0,0.0431462079286575,0.0,0.0,-0.2605941593647,0.0,0.0,0.0,7.0,3.1638765335083,4.0,0.0,0.0,47.5645217895508,56.0307350158691,7.0,7.4698429107666,112.03999710083,0.278557449579239,4.0,0.0,1.05502998828888,0.0,0.0,0.285714285714286,0.0,24.6070003509521,2.0,0.0782506763935089,1.62865054607391
-InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,15.0,0.0,0.0,16.0930500030518,3.0,0.0,0.0,136.591,4.46199989318848,16.6845207214355,0.0,0.480313926935196,4.0,0.0,0.0,0.0,0.0,0.459384262561798,9.60880088806152,2.89104175567627,0.0,0.0,4.0,0.23784002661705,18.0,1.0,1.0,5.0,1.0,126.905471801758,3.00793099403381,13.9695768356323,4.55041551589966,18.0,-0.383999139070511,0.0,1.0,5.61816167831421,0.0,0.466666668653488,73.12,513.74365234375,1.0,11.9961414337158,14.0,-965.977783203125,5.00762319564819,0.181933343410492,0.0,1.56808388233185,21.9992713928223,-61.8827743530273,0.628385663032532,30.0,0.0,14.2056159973145,0.0,13.2317790985107,1246.07995605469,10.968523979187,156.0,7.36047554016113,8.81335258483887,730.0,270.424407958984,0.0,25.0875625610352,7.25026226043701,508.471405029297,2.0,0.0,4.27510929107666,0.134909704327583,51.0,0.0,25.602897644043,20.077615737915,2.86817073822021,10.0,0.875,0.0,14.0,0.0,0.0,1.78852033615112,13.0863065719604,3.6175000667572,0.0,7.12438,2.0,1.0,0.0,402.861389160156,1.0,0.25381126999855,0.0,0.0,1.0,0.0,2601.0,24.638671875,0.0,-757.488952636719,10.7448015122873,0.0,-48.5264930725098,24.638671875,0.0,5.88,18.0,0.0694444477558136,10.7448015213013,154.369155883789,8.0,0.239813357591629,5.88000011444092,21.3375396728516,11.5674877166748,66.9191055297852,0.0,0.0,5.90689039230347,0.289179176092148,0.19685722887516,16.0,9.79166793823242,0.0,0.344855159521103,6.53256034851074,268.971740722656,0.648421466350555,5.21079063415527,56.198055267334,1.0,0.0256037153303623,3.13977861404419,1.0,94.2851104736328,5.61352157592773,32.0,1.79381608963013,1.0,115.252990722656,629.798889160156,0.0,8.4732894897461,0.836691796779633,211.303253173828,2923.73510742188,0.0,1.74820065498352,12.9008884429932,0.126416519284248,3390.27392578125,0.0,0.0,2.45419096946716,2.92665958404541,0.803142786026001,4695.83251953125,0.0,0.0,1.0,4.0,4906.7021484375,44.0,0.648548364639282,73.120002746582,156.0,199.887359619141,0.0,4.0,-243.319259643555,4270.23974609375,3.0,0.0,0.0,0.0,0.0,1474.44921875,78.8493728637695,0.0,0.390258997678757,2.0,81.9603881835938,0.655144870281219,0.0,0.0,-0.127702385187149,2.0,0.0,-1.23185050487518,0.0,0.545230507850647,0.194444447755814,0.00400251802057028,-0.0789151936769485,0.512657344341278,-0.118670113384724,0.0,1.0,0.0640123710036278,0.0,0.0,0.0,32.0,0.0715613216161728,3.0,0.0,0.0,212.058181762695,398.72705078125,32.0,15.7442255020142,648.967988967896,0.190818324685097,2.0,0.0,4.82481575012207,2.0,0.142857149243355,0.15625,0.0,145.755401611328,5.0,2.25090360641479,0.25
-InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,12.0,0.333333343267441,0.0,3.19322633743286,8.0,0.0,1.47473645210266,97.0268,3.79299998283386,20.3513793945312,0.0,0.34703454375267,0.0,0.0,1.0,0.0,2.0,0.437308430671692,14.720067024231,2.16178369522095,0.0,0.0,2.0,0.157510012388229,12.0,0.0,2.0,6.0,0.0,15.9959278106689,2.03912138938904,10.5777378082275,2.18894863128662,12.0,-0.387912541627884,1.0,0.0,2.42294049263,0.0,0.5,60.17,153.652313232422,2.0,11.9942979812622,10.0,-324.220642089844,6.12138175964355,0.292471826076508,1.0,1.2400529384613,17.8635959625244,-18.4401302337646,0.455709874629974,25.0,0.0,11.9485082626343,0.0,11.2776899337769,2316.05004882812,8.82699012756348,130.0,13.929573059082,6.71840381622314,518.0,482.554901123047,0.0,15.3481311798096,5.1323390007019,1018.23565673828,3.0,1.60162508487701,3.39340925216675,0.0785032287240028,36.0,0.0,33.4125900268555,28.1690406799316,2.38040494918823,3.0,1.0,0.0,11.0,0.0,0.0,1.82741415500641,4.73410558700562,2.17580008506775,0.288675129413605,3.9297,0.0,0.0,1.0,97.7547073364258,0.0,0.286509424448013,0.0,0.0,4.0,0.0745356008410454,1585.0,19.7530864197531,0.0,-206.271514892578,8.79224376731302,0.0559016987681389,-11.731743812561,19.7530860900879,0.0,5.25848800362155,17.0,0.092127650976181,8.79224395751953,49.6474304199219,9.0,0.0730766803026199,5.25848817825317,15.0677423477173,8.6607780456543,58.1074104309082,0.0,0.0,5.64385604858398,0.19820100069046,0.0780365690588951,13.0,7.42247200012207,0.0,0.758486986160278,4.37214756011963,27.6289024353027,1.60047793388367,2.79187536239624,29.1871910095215,0.0,0.0442765168845654,1.80444812774658,0.0,41.5986442565918,4.35435676574707,27.0,0.994552254676819,1.0,40.8707847595215,586.559814453125,1.5,5.71890115737915,0.577572762966156,39.761058807373,1677.95056152344,0.5,4.16700744628906,7.77762603759766,0.0996808037161827,1937.14685058594,1.0,1.41421353816986,2.37289905548096,3.229984998703,0.921963453292847,2656.61499023438,0.288675129413605,3.0,0.0,4.0,2537.41455078125,52.0,0.719416081905365,,130.0,204.550750732422,0.0,5.0,328.902618408203,2399.11328125,3.10999989509583,0.0,0.16666667163372,0.0,0.0,1342.45629882812,89.3376770019531,0.0,0.39281564950943,1.0,46.6091690063477,0.24151299893856,0.144337564706802,0.0,-0.226131230592728,1.0,0.0,-0.509614825248718,0.0,0.802428185939789,0.268728733062744,-0.0373818501830101,-0.028984472155571,0.273001730442047,0.0991633385419846,0.0,3.0,-0.0265794824808836,3.0,1.0,0.0,27.0,1.04303288459778,4.0,1.0,0.0,307.004913330078,647.808898925781,27.0,17.9213466644287,314.23899269104,0.183797463774681,4.0,0.0,4.03366374969482,0.0,0.0,0.222222222222222,0.0,106.650802612305,6.0,1.59764897823334,0.0
-InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,18.0,0.0,4.0,17.2200527191162,3.0,4.0,0.0,147.9572,1.88900005817413,35.762508392334,0.0,0.404449373483658,0.0,2.0,0.0,0.0,1.0,0.331074714660645,25.3809623718262,3.18797421455383,1.0,4.0,5.0,0.296714156866074,26.0,0.0,0.0,7.0,0.0,31.9730758666992,3.01424336433411,11.8557949066162,4.0197319984436,28.0,-0.391152322292328,0.0,4.0,4.76975393295288,0.0,0.5,241.29,494.447387695312,0.0,11.9961223602295,21.0,-1806.33984375,4.64214515686035,0.282281488180161,0.0,1.23931407928467,30.2334747314453,-84.5928039550781,0.503790020942688,42.0,0.0,19.8962154388428,0.0,19.5451278686523,2634.14990234375,15.6627817153931,230.0,14.1607027053833,13.3328876495361,1284.0,527.524780273438,0.0,33.4767951965332,10.8570470809937,1927.17980957031,5.0,0.0,7.96938610076904,0.0260509978979826,77.0,0.0,37.4561386108398,60.9598617553711,5.7568564414978,9.0,1.0,0.0,17.0,0.0,0.0,1.59280776977539,0.0553660914301872,-0.235300004482269,0.0646305605769157,7.6971,0.0,0.0,0.0,505.311492919922,0.0,0.346569418907166,0.0,0.0,1.0,0.0186572354286909,6510.0,33.3657844990548,0.0,-1846.02905273438,13.7786179374081,0.0,-86.4514923095703,33.3657836914062,0.0,7.37240075614367,28.0,0.115264415740967,13.7786178588867,272.639953613281,13.0,0.203464180231094,7.37240076065063,22.1047954559326,13.5235013961792,78.2738571166992,2.0,0.0,6.39231729507446,0.264240354299545,0.266778260469437,40.0,10.4279823303223,0.0,0.516183137893677,7.30266427993774,62.6656799316406,1.88574588298798,5.10788440704346,67.0589599609375,0.0,0.0596492402255535,3.46980285644531,0.0,85.9731903076172,8.66532325744629,46.0,1.96815633773804,5.0,97.9801940917969,749.332214355469,0.0,14.0799560546875,1.11830723285675,99.2177658081055,3285.08374023438,2.06597971916199,0.0,20.1104774475098,0.0808632895350456,3927.7880859375,0.0,0.0,4.69973373413086,0.0,0.733221709728241,5774.7705078125,0.577350258827209,0.0,2.0,11.0,6160.71826171875,62.0,1.40011060237885,235.630004882812,230.0,531.513793945312,0.0,13.0,33.0773887634277,5528.416015625,2.77999997138977,0.0,0.235702261328697,0.0,0.0,3733.51953125,272.297637939453,0.0,0.765377283096313,3.0,145.552673339844,0.483816891908646,0.0,0.0,-0.25816535949707,5.0,0.0,-1.76750385761261,0.0,0.897014081478119,0.32313871383667,-0.0866265818476677,-0.0827740803360939,0.670654773712158,-0.072742260992527,0.0,0.0,0.0328629799187183,0.0,1.0,0.0,46.0,0.097551167011261,11.0,0.0,0.0,539.115661621094,1969.52416992188,46.0,62.2992820739746,588.449990272522,0.107018895447254,0.0,0.0,9.44989776611328,0.0,0.0,0.152173913043478,0.0,156.334106445312,7.0,0.931649029254913,4.14433002471924
-InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,5.0,1.0,0.0,8.71337413787842,3.0,0.0,0.0,36.262,-0.790000021457672,6.16937828063965,0.0,0.505449950695038,0.0,0.0,0.0,0.0,2.0,0.54291570186615,2.72106862068176,5.85371828079224,0.0,0.0,0.0,0.285191625356674,0.0,2.0,0.0,2.0,0.0,15.9999904632568,1.16286623477936,9.0771369934082,1.84171080589294,0.0,-0.372590243816376,0.0,2.0,1.98326551914215,0.0,0.400000005960464,89.49,160.378692626953,4.0,11.9962921142578,0.0,-258.678192138672,4.29459381103516,0.0807953327894211,4.0,1.57193446159363,9.58542156219482,-43.2120170593262,0.52356880903244,13.0,0.0,6.10906076431274,0.0,5.9759464263916,420.049987792969,4.58645439147949,70.0,1.0,4.35798358917236,114.0,224.749572753906,0.0,5.24148273468018,3.11465167999268,362.503326416016,2.0,0.0,1.64103031158447,0.17265060544014,17.0,0.0,14.7640695571899,22.246301651001,0.913166761398315,0.0,0.666666686534882,0.0,4.0,0.0,0.0,0.490309447050095,2.55967998504639,-1.59990000724792,0.0,-2.7202,0.0,0.0,1.0,61.7663688659668,2.0,0.118469752371311,0.0,0.0,0.0,0.0,219.0,9.55102040816327,0.0,-99.624282836914,3.29251700680272,0.113402299582958,-16.6421680450439,9.55102062225342,0.0,1.4268727705113,0.0,0.243633925914764,3.2925169467926,206.983276367188,0.0,0.390577763319016,1.42687273025513,6.84278678894043,4.22071313858032,24.7579307556152,2.0,0.0,4.70043992996216,0.386288940906525,0.537439823150635,3.0,3.51837849617004,0.0,0.583570718765259,2.84357500076294,16.8723449707031,0.94125348329544,2.30530047416687,15.9925518035889,2.0,0.0577633567154408,1.4118937253952,0.0,25.2056732177734,2.59816718101501,14.0,0.658945024013519,2.0,20.3209190368652,178.144989013672,0.0,4.75414896011353,0.268353790044785,25.0829792022705,627.574523925781,0.0,0.0,6.67388343811035,0.164570897817612,765.050476074219,0.0,0.0,1.22222220897675,0.0,0.462560147047043,1135.61486816406,0.0,0.0,0.0,3.0,792.574035644531,23.0,0.370370358228683,,70.0,24.9980945587158,0.0,5.0,64.3708724975586,622.208129882812,1.78999996185303,0.0,0.0,0.0,0.0,621.181518554688,11.9215049743652,0.0,0.562406480312347,0.0,65.4583206176758,0.416429311037064,0.196418553590775,0.0,-0.202841833233833,2.0,0.0,-0.671667575836182,0.0,0.645912230014801,0.393471270799637,0.0747957304120064,-0.112201623618603,0.792919993400574,-0.230471298098564,0.0,0.0,-0.0651848763227463,0.0,0.0,0.0,14.0,0.98852676153183,5.0,2.0,0.0,86.5574111938477,139.610275268555,14.0,8.5676794052124,176.082995414734,0.230950638651848,0.0,0.0,2.3831627368927,0.0,0.0,0.142857142857143,0.0,35.9198989868164,2.0,1.06514692306519,1.62865054607391
-InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,12.0,0.333333343267441,4.0,6.93978643417358,9.0,0.0,0.0,91.3689,1.88100004196167,15.2512559890747,1.0,0.488901853561401,0.0,0.0,0.0,0.0,2.0,0.325945794582367,8.8441858291626,8.41222381591797,0.0,0.0,2.0,0.168859362602234,13.0,0.0,1.0,6.0,0.0,15.9959259033203,1.14926862716675,10.6851654052734,1.51838481426239,15.0,-0.388898760080338,0.0,0.0,1.85828101634979,0.0,0.5,61.86,143.651794433594,2.0,11.8500003814697,10.0,-251.300384521484,5.16162872314453,0.184924140572548,2.0,1.40395450592041,15.5267333984375,-22.6013565063477,0.589106857776642,22.0,0.0,10.6478672027588,0.0,9.62622547149658,1654.0400390625,7.57332277297974,114.0,9.50418376922607,6.40833139419556,445.0,435.489929199219,0.0,18.2741298675537,5.58174180984497,761.833801269531,3.0,0.0,3.70253801345825,0.0828838646411896,32.0,0.0,27.2865543365479,23.3624362945557,2.8053081035614,1.0,1.0,0.0,11.0,0.0,0.0,0.755706489086151,0.126025006175041,-0.354999989271164,0.0,2.0326,0.0,0.0,1.0,83.1947479248047,0.0,0.0716491192579269,1.0,0.0,4.0,0.0,1127.0,16.84375,0.0,-145.538543701172,7.71349862258953,0.03125,-13.0893878936768,16.84375,0.0,4.11032990805841,15.0,0.121585629880428,7.71349859237671,57.5320014953613,7.0,0.16661824285984,4.11033010482788,12.9658279418945,7.685791015625,50.1534461975098,0.0,0.0,5.45943164825439,0.337217271327972,0.0993401110172272,14.0,5.8770694732666,0.0,0.751957416534424,3.68491554260254,24.268913269043,1.31545305252075,2.60523915290833,25.6610164642334,0.0,0.040339756757021,1.87910950183868,0.0,35.8237571716309,2.86255145072937,24.0,0.993622481822968,1.0,35.4872283935547,521.609741210938,0.5,4.70696258544922,0.623113214969635,32.0997619628906,1437.76086425781,0.125,2.21143198013306,7.01792287826538,0.120208777487278,1682.00402832031,0.0,0.0,1.44411730766296,2.48244976997375,0.900659918785095,2346.80395507812,0.0,0.0,0.0,2.0,2239.77001953125,44.0,0.224513411521912,,114.0,135.915237426758,0.0,2.0,291.838134765625,1922.63122558594,3.0,0.0,0.0,0.0,0.0,1013.13415527344,63.1664810180664,0.0,0.343532621860504,3.0,45.9637908935547,0.248042553663254,0.078567422926426,0.0,-0.121860705316067,2.0,0.0,-0.433918654918671,0.0,0.595234572887421,0.363402307033539,-0.151938214898109,-0.039025604724884,0.63862419128418,0.0573077611625195,0.0,2.0,0.123959191143513,0.0,1.0,0.0,24.0,0.909468412399292,3.0,1.0,0.0,252.210388183594,441.209716796875,24.0,13.530161857605,276.209993362427,0.22226095199585,3.0,0.0,5.14298725128174,0.0,0.0,0.25,0.0,96.2557983398438,6.0,1.26408302783966,0.0
-InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,16.0,0.646330416202545,0.0,1.25397157669067,9.0,1.0,0.0,85.0098,2.7039999961853,22.4520988464355,0.0,0.397335141897202,0.0,0.0,0.0,0.0,3.0,0.386559635400772,18.5761165618896,1.06176817417145,0.0,0.0,0.0,0.278426706790924,12.0,0.0,0.0,8.0,0.0,15.9979333877563,0.409591197967529,8.5008602142334,0.508373141288757,12.0,-0.344031006097794,0.0,0.0,0.490375965833664,0.0,0.5,60.28,253.857803344727,0.0,11.8500003814697,12.0,-489.372100830078,4.57864999771118,0.370524942874908,0.0,1.3647186756134,15.6231098175049,-33.8795166015625,0.580823838710785,22.0,0.0,10.7751884460449,0.0,8.80479335784912,1302.05004882812,6.69850826263428,102.0,14.6162824630737,5.21305704116821,555.0,441.319030761719,0.0,12.4944868087769,3.93696022033691,850.748779296875,1.0,0.0,2.28642749786377,0.0576020479202271,26.0,0.0,27.8389339447021,28.8029537200928,1.69268429279327,3.0,1.0,0.0,15.0,0.0,0.0,0.244948968291283,3.16519689559937,1.77909994125366,0.0,3.8082,0.0,0.0,3.0,176.47607421875,0.0,0.0,0.0,0.0,4.0,0.0,1386.0,18.3402646502836,0.0,-340.200164794922,10.7142857142857,0.0,-23.5522556304932,18.3402652740479,0.0,7.421875,12.0,0.0598527938127518,10.7142858505249,114.529876708984,9.0,0.0357750318944454,7.421875,12.4366445541382,7.09644603729248,46.8970680236816,0.0,0.0,5.45943164825439,0.115031369030476,0.164749264717102,14.0,4.33228826522827,0.0,0.634829878807068,2.68315649032593,25.4578647613525,1.22378754615784,1.7080545425415,25.6570148468018,1.0,0.0414325594902039,1.04990708827972,0.0,32.7043228149414,1.65431356430054,23.0,0.460962653160095,1.0,29.7084789276123,580.64697265625,0.0,2.30929589271545,0.270337343215942,24.6570148468018,1086.61706542969,0.0,1.3899552822113,2.65870952606201,0.144389986991882,1184.26123046875,0.0,0.0,0.901047587394714,0.522604525089264,0.835250735282898,1449.57104492188,0.0,0.0,0.0,5.0,1346.48217773438,41.0,0.0,60.2799987792969,102.0,159.840286254883,0.0,5.0,187.461212158203,1118.65356445312,2.77999997138977,0.476220309734344,0.0,0.0,0.0,1340.12084960938,75.3408660888672,0.0,0.571014583110809,1.0,62.6824722290039,0.365170121192932,0.0,0.0,-0.386050939559937,1.0,0.0,-0.703953444957733,0.0,0.83484035730362,0.185395404696465,0.124246083199978,-0.0487351082265377,0.19001992046833,0.0232594627887011,0.0,1.0,-0.223575279116631,0.0,1.0,0.0,23.0,1.03077757358551,3.0,0.0,0.0,306.794769287109,591.420837402344,23.0,20.0231456756592,282.189992904663,0.178386002779007,2.0,0.0,2.58269572257996,0.0,0.0,0.347826086956522,0.0,92.1886978149414,8.0,1.29328680038452,0.0
-InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,9.0,0.534522473812103,0.0,7.53310680389404,4.0,1.0,2.80685067176819,75.0786,2.56900000572205,15.6173181533813,0.0,0.360011160373688,0.0,0.0,1.0,0.0,0.0,0.337451845407486,10.0603666305542,2.4267373085022,0.0,0.0,3.0,0.293758749961853,6.0,2.0,1.0,4.0,0.0,15.9969301223755,2.62235641479492,10.9608898162842,2.48522448539734,6.0,-0.31521537899971,0.0,2.0,2.54020881652832,0.0,0.444444447755814,67.76,168.745300292969,1.0,11.8900003433228,3.0,-290.791961669922,4.81402349472046,0.233135119080544,0.0,1.25344693660736,15.7840929031372,-27.5001049041748,0.55598384141922,21.0,0.0,9.7907476425171,0.0,9.3929386138916,1344.05004882812,8.000657081604,110.0,1.65096366405487,5.70330286026001,304.0,437.306945800781,0.0,8.07365989685059,4.36689805984497,753.593383789062,1.0,0.608220219612122,3.1152229309082,0.0672335624694824,36.0,0.0,27.676139831543,20.38254737854,2.08949446678162,3.0,0.800000011920929,0.0,8.0,0.0,0.0,1.22873520851135,0.904401004314423,0.950999975204468,0.0721687823534012,1.8371,0.0,0.0,1.0,102.26847076416,3.0,0.47219306230545,1.0,0.0,4.0,0.0853449404239655,869.0,17.3553719008264,0.0,-176.235122680664,6.62993572084481,0.0279508493840694,-16.6665000915527,17.3553714752197,0.0,3.34710743801653,6.0,0.0935308560729027,6.62993574142456,90.2127532958984,3.0,0.157329797744751,3.34710741043091,12.9813594818115,6.89924383163452,46.1018600463867,0.0,0.0,5.39231729507446,0.288586288690567,0.148853093385696,14.0,5.78823328018188,0.0,0.721566379070282,4.02589321136475,24.0433826446533,1.24344623088837,2.20586681365967,23.9931087493896,3.0,0.0336316674947739,1.43291473388672,0.0,36.6813087463379,5.61083364486694,22.0,0.846795797348022,0.0,40.5396842956543,515.839477539062,1.75257921218872,7.51879787445068,0.478606551885605,35.3183097839355,1404.41857910156,0.5,3.01406526565552,9.59394645690918,0.170403689146042,1663.48034667969,0.0,0.0,2.14877486228943,8.76936721801758,0.851146876811981,2435.11645507812,0.117851130664349,1.79435408115387,0.0,5.0,2433.14965820312,41.0,1.05398595333099,,110.0,123.863563537598,0.0,5.0,268.561645507812,2037.5263671875,2.67000007629395,0.0,0.201184466481209,0.0,0.0,1044.38537597656,60.6372985839844,0.0,0.53595107793808,1.0,47.8826522827148,0.278433591127396,0.0833333358168602,0.0,-0.347445696592331,1.0,0.0,-0.47981333732605,0.0,0.82101422548294,0.330933094024658,0.139837875962257,-0.0453757978975773,0.608193516731262,-0.0393577180802822,0.0,5.0,-0.150588676333427,2.0,0.0,0.0,22.0,1.6666384935379,5.0,1.0,0.0,265.030853271484,456.716979980469,22.0,12.3528890609741,268.186993598938,0.182858094573021,0.0,0.0,4.50694370269775,0.0,0.0,0.181818181818182,0.0,80.5294036865234,4.0,1.05000793933868,0.142857149243355
-InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,14.0,0.412740916013718,0.0,4.09288930892944,7.0,2.0,0.893854260444641,91.3465,2.52099990844727,17.6360416412354,0.0,0.472591638565063,3.0,1.0,1.0,0.0,2.0,0.458366870880127,12.0166053771973,0.634422481060028,0.0,2.0,1.0,0.410217761993408,6.0,0.0,3.0,7.0,0.0,31.9720726013184,1.56826853752136,12.2839469909668,2.12781453132629,6.0,-0.352514266967773,0.0,2.0,2.28614616394043,0.0,0.5,138.27,270.267822265625,2.0,11.9974021911621,5.0,-790.903625488281,3.33573317527771,0.261024802923203,2.0,1.4310462474823,20.9493827819824,-48.4913749694824,0.500087797641754,28.0,0.0,12.9981498718262,0.0,13.2365217208862,1645.13000488281,8.503662109375,142.0,6.63197565078735,7.32618808746338,625.0,376.059936523438,0.0,7.6848201751709,5.22646951675415,1100.49035644531,4.0,1.84057867527008,3.52724003791809,0.10863596200943,40.0,0.0,38.4851417541504,29.6107292175293,2.29579472541809,2.0,1.0,0.0,13.0,0.0,3.0,1.00482678413391,0.363247275352478,0.602699995040894,0.0514053702354431,2.901,0.0,0.0,1.0,174.681610107422,0.0,0.117655076086521,1.0,0.0,3.0,0.00932861771434546,2205.0,24.2711058263971,0.0,-511.182952880859,10.3469387755102,0.0,-31.3413238525391,24.2711067199707,0.0,7.98676748582231,12.0,0.0486111119389534,10.3469390869141,84.5471801757812,4.0,0.0823836997151375,7.98676729202271,15.445704460144,8.90116310119629,53.0148582458496,0.0,0.0,5.80735492706299,0.209997624158859,0.130811616778374,16.0,6.72618103027344,0.0,0.581840872764587,4.36311006546021,43.5317001342773,1.70268154144287,3.00996017456055,42.1333465576172,2.0,0.0458137989044189,1.8994026184082,0.0,60.6787757873535,4.5286340713501,29.0,1.02089488506317,1.0,56.4076271057129,561.780578613281,0.200000002980232,7.57611083984375,0.545308649539948,58.3582572937012,1792.52465820312,3.63872194290161,1.12862730026245,9.38411235809326,0.133031189441681,2064.19897460938,0.0,0.0,3.88125324249268,2.71335864067078,0.869188368320465,2864.96875,0.557677507400513,0.160128146409988,0.0,8.0,2855.40844726562,48.0,0.343443363904953,,142.0,177.5234375,0.0,8.0,105.792091369629,2720.92529296875,1.67999994754791,0.0,0.0833333358168602,0.0,0.0,1891.39392089844,74.6221542358398,0.0,0.932417511940002,2.0,78.1021041870117,0.41815909743309,0.0,0.0,-0.762904047966003,2.0,0.0,-1.22368812561035,0.0,0.850269377231598,0.151374712586403,0.658267617225647,-0.0750259831547737,0.264858663082123,-0.63554322719574,0.0,2.0,0.588702917098999,0.0,1.0,0.0,29.0,0.0,9.0,1.0,0.0,243.057968139648,711.277465820312,29.0,19.1382369995117,403.256992340088,0.120415985584259,3.0,0.0,3.70352673530579,0.0,0.0,0.241379310344828,0.0,93.6532974243164,7.0,1.91590821743011,0.94494080543518
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,7.0,0.0,0.0,3.30192732810974,2.0,0.0,0.0,49.566,2.45000004768372,9.25278759002686,0.0,0.297939240932465,2.0,0.0,0.0,0.0,0.0,0.140938237309456,7.3634181022644,4.76457166671753,0.0,0.0,0.0,0.107541978359222,6.0,0.0,0.0,2.0,0.0,34.9698524475098,0.86472499370575,9.26933479309082,1.02980756759644,6.0,-0.37551736831665,0.0,0.0,1.18151795864105,0.0,0.428571432828903,18.46,178.862091064453,0.0,11.9962921142578,6.0,-170.429779052734,5.05401706695557,0.346854031085968,0.0,0.976946353912354,9.13782787322998,-26.0321273803711,0.538068830966949,12.0,0.0,5.68507051467896,0.0,4.76262807846069,268.040008544922,4.00729942321777,56.0,0.333333343267441,2.94267082214355,118.0,220.199172973633,0.0,5.65685415267944,2.0565938949585,209.818054199219,0.0,0.0,1.00982761383057,0.0210797935724258,17.0,0.0,13.4176559448242,12.8271827697754,0.482896149158478,4.0,0.75,0.0,6.0,0.0,0.0,0.445177972316742,1.30782091617584,1.14359998703003,0.0,3.0106,0.0,0.0,2.0,71.3769302368164,0.0,0.0771516785025597,0.0,0.0,0.0,0.0,192.0,10.0833333333333,0.0,-68.0119247436523,4.296875,0.0,-10.3884134292603,10.0833330154419,0.0,2.25,6.0,0.020833333954215,4.296875,25.8588085174561,2.0,0.0642559081315994,2.25,8.23898410797119,4.01333904266357,25.3783435821533,0.0,0.0,4.58496236801147,0.183114811778069,0.0647990927100182,8.0,2.93570041656494,0.0,0.551792919635773,2.0169792175293,28.9744453430176,0.525779068470001,1.28480136394501,17.2318420410156,0.0,0.0321433916687965,0.825921177864075,0.0,25.1353168487549,2.03365111351013,12.0,0.273515462875366,0.0,31.99928855896,373.202453613281,0.142857149243355,2.78993105888367,0.110772527754307,26.3351039886475,699.827697753906,0.0,1.15470051765442,3.54953527450562,0.110492341220379,782.21923828125,0.0,0.0,0.804737865924835,2.41710042953491,0.935200929641724,1028.76110839844,0.0,0.0,0.0,2.0,965.876586914062,20.0,0.235702261328697,18.4599990844727,56.0,25.928882598877,0.0,2.0,41.3370742797852,568.75390625,1.89999997615814,0.200000002980232,0.0,0.0,0.0,380.247833251953,14.2426891326904,0.0,0.366532981395721,0.0,38.8593101501465,0.44820711016655,0.0,0.0,-0.174161747097969,0.0,0.0,-0.427076756954193,0.0,0.758906960487366,0.0555555559694767,-0.0576232820749283,-0.0652334094047546,0.189678534865379,0.0239135846495628,0.0,2.0,-0.00718636950477958,0.0,0.0,0.0,12.0,0.555973589420319,0.0,0.0,0.0,87.8729629516602,83.7302627563477,12.0,5.11883163452148,198.991994857788,0.363700062036514,0.0,0.0,1.69432246685028,2.0,0.0,0.166666666666667,0.0,53.6752014160156,2.0,0.195046856999397,0.0
-InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,11.0,0.5,0.0,1.19055080413818,9.0,1.0,0.0,65.6238,2.33800005912781,17.5983028411865,0.0,0.311046659946442,2.0,0.0,0.0,0.0,2.0,0.186551302671432,15.6689805984497,7.0169677734375,0.0,0.0,0.0,0.285036414861679,6.0,0.0,0.0,3.0,0.0,34.970157623291,0.370448738336563,8.84902477264404,0.448966205120087,6.0,-0.325354844331741,0.0,0.0,0.410016417503357,2.0,0.454545468091965,41.82,294.502899169922,0.0,11.9985275268555,6.0,-414.059997558594,4.94142436981201,0.417776614427567,0.0,1.02213442325592,11.8031187057495,-41.5050849914551,0.524536371231079,16.0,0.0,7.71954536437988,0.0,6.32801246643066,385.049987792969,4.33117723464966,70.0,7.45430564880371,3.38026475906372,273.0,341.207397460938,0.0,7.37723922729492,2.29065799713135,479.724761962891,1.0,0.0,1.44686317443848,0.0376470498740673,17.0,0.0,13.9148626327515,32.3605003356934,0.779138445854187,2.0,0.833333313465118,0.0,10.0,0.0,0.0,0.304342657327652,9.93762588500977,3.15240001678467,0.0,3.1443,0.0,0.0,1.0,187.218536376953,0.0,0.0,0.0,0.0,2.0,0.0,537.0,14.0625,0.0,-263.222198486328,8.14404432132964,0.0,-26.3852100372314,14.0625,0.0,6.37,6.0,0.0277777779847383,8.14404392242432,96.2752838134766,4.0,0.043919637799263,6.36999988555908,9.79407691955566,5.31082391738892,32.4251365661621,0.0,0.0,5.0,0.071984127163887,0.151445209980011,10.0,3.35380482673645,0.0,0.536734104156494,1.86692380905151,33.3344345092773,0.75462794303894,1.16631376743317,21.232120513916,1.0,0.0509044751524925,0.624105930328369,2.0,27.4010753631592,1.12162148952484,16.0,0.297938764095306,1.0,24.6821365356445,539.434997558594,0.0,1.73492097854614,0.116120301187038,23.6706695556641,803.087219238281,0.0,0.0,1.96626496315002,0.202693626284599,851.584594726562,0.0,0.0,0.78147441148758,0.0,0.848554790019989,996.670837402344,0.0,0.0,0.0,3.0,879.089599609375,25.0,0.0,41.8199996948242,70.0,61.8188438415527,0.0,3.0,46.7044868469238,713.855102539062,2.11999988555908,0.0,0.0,0.0,0.0,893.784729003906,31.0698051452637,0.0,0.396930009126663,1.0,73.8655853271484,0.463265895843506,0.0,0.0,-0.332251310348511,1.0,0.0,-0.651334404945374,0.0,0.858007609844208,0.0833333358168602,0.213571786880493,-0.0652893036603928,0.142258897423744,-0.0671512931585312,0.0,0.0,-0.0469579882919788,0.0,1.0,0.0,16.0,2.16093564033508,3.0,0.0,0.0,216.909057617188,304.965972900391,16.0,20.5719032287598,249.031993865967,0.231354102492332,4.0,0.0,1.26679849624634,2.0,0.0,0.1875,0.0,68.4308013916016,3.0,0.662524223327637,0.0
-InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,10.0,0.0,0.0,4.13085174560547,5.0,1.0,0.0,77.949,2.0239999294281,12.3070888519287,0.0,0.394382238388062,2.0,0.0,0.0,0.0,1.0,0.404645174741745,6.28646945953369,6.7102427482605,0.0,0.0,2.0,0.130420804023743,12.0,0.0,0.0,4.0,0.0,34.970157623291,1.04687249660492,10.9679012298584,1.46475899219513,12.0,-0.263880491256714,0.0,0.0,1.57182514667511,0.0,0.5,34.48,228.531204223633,0.0,11.9985179901123,8.0,-259.502349853516,4.69641160964966,0.133100524544716,1.0,1.29975152015686,13.6649255752563,-29.685998916626,0.500724077224731,19.0,0.0,9.20270824432373,0.0,7.84785556793213,682.049987792969,6.12364768981934,92.0,8.05471801757812,5.11762857437134,300.0,346.616577148438,0.0,13.6343536376953,3.84182238578796,393.590942382812,0.0,0.0,2.49677777290344,0.126951292157173,26.0,0.0,17.1944847106934,20.0767631530762,1.37137305736542,4.0,1.0,0.0,9.0,0.0,0.0,0.621722519397736,1.81063938140869,1.34560000896454,0.0,3.9816,0.0,0.0,1.0,131.439208984375,2.0,0.0700673311948776,0.0,0.0,0.0,0.0,720.0,15.39,0.0,-149.252197265625,7.69526627218935,0.0,-17.0738353729248,15.3900003433228,0.0,4.5,12.0,0.0489014610648155,7.69526624679565,40.312858581543,7.0,0.0841508135199547,4.5,11.8190212249756,6.4038782119751,40.0035171508789,0.0,0.0,5.24792766571045,0.362248003482819,0.0700913071632385,9.0,4.72640943527222,0.0,0.602656543254852,3.08568215370178,35.9199523925781,0.684330105781555,2.22398972511292,25.2875881195068,1.0,0.0349071361124516,1.3208122253418,0.0,34.9699668884277,2.16528463363647,20.0,0.793059766292572,0.0,37.2537956237793,534.834899902344,0.0,3.54835987091064,0.329867243766785,41.8374404907227,1278.5595703125,0.200000002980232,1.35788226127625,4.65950155258179,0.0737694799900055,1452.68029785156,0.0,0.0,1.03125095367432,1.08274495601654,0.929908692836761,1912.169921875,0.0,0.0,0.0,3.0,1894.71276855469,31.0,0.164266422390938,,92.0,100.909606933594,0.0,3.0,118.085357666016,1612.59521484375,2.45000004768372,0.0,0.0,0.0,0.0,653.093322753906,44.81396484375,0.0,0.26328906416893,0.0,49.7627601623535,0.397343456745148,0.0,0.0,-0.076519750058651,0.0,0.0,-0.45119246840477,0.0,0.7348792552948,0.170103460550308,-0.0471463613212109,-0.0516145601868629,0.24753525853157,-0.0450176931917667,0.0,1.0,0.000437161012087017,0.0,0.0,0.0,20.0,2.02196383476257,1.0,1.0,1.0,199.355743408203,226.372955322266,20.0,11.5471048355103,283.072993278503,0.232245922088623,2.0,0.0,4.45821857452393,2.0,0.0,0.2,0.0,83.8023986816406,4.0,1.56240081787109,0.0
-InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,8.0,0.0,0.0,16.1332454681396,0.0,0.0,0.0,89.0796,4.57499980926514,11.0653991699219,0.0,0.481197655200958,6.0,0.0,0.0,0.0,1.0,0.41070082783699,7.05942296981812,2.32121801376343,0.0,0.0,2.0,0.149009257555008,12.0,0.0,0.0,2.0,0.0,34.9739608764648,2.87041640281677,11.8190536499023,3.54094767570496,12.0,-0.358533978462219,0.0,0.0,4.78059816360474,0.0,0.5,40.46,418.012512207031,0.0,11.9985208511353,10.0,-625.270202636719,6.29478883743286,0.22847954928875,1.0,1.42135941982269,15.8948230743408,-58.4639282226562,0.529460847377777,21.0,0.0,9.73495864868164,0.0,9.38041877746582,364.079986572266,8.32312965393066,110.0,0.595275402069092,5.84993171691895,286.0,239.97834777832,0.0,10.9242362976074,4.48265647888184,358.963684082031,2.0,0.0,2.89143300056458,0.102873928844929,38.0,,9.07924175262451,22.2982959747314,1.63741481304169,10.0,1.0,0.0,7.0,0.0,0.0,1.22670710086823,15.6641807556152,3.95779991149902,0.0,6.609,,0.0,0.0,275.048400878906,0.0,0.398520827293396,0.0,0.0,0.0,0.0,860.0,17.3553719008264,0.0,-411.422058105469,6.62993572084481,0.0,-38.4687309265137,17.3553714752197,0.0,3.34710743801653,12.0,0.0360843911767006,6.62993574142456,83.3585586547852,2.0,0.164400517940521,3.34710741043091,14.5595951080322,7.71070098876953,41.5647583007812,0.0,0.0,5.39231729507446,0.259153336286545,0.12668651342392,7.0,6.5242166519165,0.0,0.364713817834854,5.06316947937012,68.8254623413086,0.545545101165771,3.19599485397339,34.3746070861816,0.0,0.0338884592056274,2.09383940696716,0.0,57.7492179870605,5.35011386871338,22.0,1.20944762229919,2.0,88.6063537597656,574.632263183594,0.0,7.32470655441284,0.629848182201385,76.0386962890625,1835.46459960938,0.0,0.0,11.3090038299561,0.145342662930489,2166.58520507812,0.0,0.0,1.98477494716644,0.0,0.87331348657608,3092.42138671875,0.0,0.0,2.0,2.0,3270.96704101562,27.0,0.858600735664368,40.4599990844727,110.0,65.6540298461914,0.0,2.0,-178.034149169922,2545.82104492188,2.00999999046326,0.0,0.0,0.0,0.0,984.23388671875,31.5442276000977,0.0,0.291775077581406,2.0,80.7622222900391,0.635286211967468,0.0,0.0,-0.0473481863737106,2.0,0.0,-0.950271904468536,0.0,0.805894315242767,0.090721845626831,-0.0542925596237183,-0.0888521894812584,0.427037388086319,-0.0322443544864655,0.0,0.0,-0.0217030700296164,0.0,0.0,0.0,22.0,2.74906206130981,0.0,0.0,0.0,157.903549194336,236.19482421875,22.0,14.6720743179321,400.858989715576,0.239022552967072,0.0,0.0,2.86763501167297,6.0,0.0,0.0909090909090909,0.0,95.5805969238281,2.0,1.1383410692215,0.16666667163372
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,1.0,0.0,0.0,0.0,1.0,0.0,0.0,6.67,-0.35699999332428,0.826196551322937,0.0,0.666666388511658,0.0,0.0,0.0,0.0,0.0,32193850114048.0,0.826196551322937,113.09733581543,0.0,0.0,0.0,0.276520878076553,0.0,0.0,0.0,0.0,1.0,14.0499534606934,0.0,2.98399686813354,0.0,0.0,-0.443253338336945,0.0,0.0,0.0,0.0,0.0,23.79,113.09733581543,0.0,11.9531211853027,0.0,-30.103588104248,2.33450317382812,0.5,0.0,32193850114048.0,2.0,-30.103588104248,0.666666686534882,2.0,0.0,1.0,0.0,0.0,2.00999999046326,0.0,2.0,0.0,0.0,2.0,128.498992919922,0.0,0.0,0.0,34.2031097412109,0.0,0.0,0.0,-3.55594489773604e-17,0.0,0.0,1.7532069683075,16.2868099212646,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.322056263685226,0.567499995231628,0.0,0.13978,0.0,0.0,0.0,27.3239002227783,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,-7.27291631698608,0.0,0.0,-7.27291631698608,2.0,0.0,0.0,0.0,0.0,0.0,113.09733581543,0.0,0.0,0.0,1.02456390857697,0.258198887109756,3.52679300308228,0.0,0.0,2.0,8.14572465035468e-10,0.468125224113464,1.0,0.0,0.0,0.531874775886536,0.0,2.35998797416687,0.141571313142776,0.0,1.16618525981903,0.0,0.0674133151769638,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,128.498992919922,0.0,0.0,0.0,0.0,11.7436246871948,0.0,0.0,0.0,0.62640368938446,5.85309076309204,0.0,0.0,0.0,0.0,0.531874775886536,0.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,23.7900009155273,2.0,0.826196551322937,0.0,1.0,15.4016580581665,0.0,1.46000003814697,0.0,0.0,0.0,0.0,64.3067016601562,5.5602772386365e-10,0.0,0.118922658264637,0.0,46.3903961181641,0.468125224113464,0.0,0.0,-0.0594613291323185,0.0,0.0,-0.12460283190012,0.0,0.926039040088654,0.0,0.0,-0.12460283190012,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,32.6617317199707,1.0,0.0,0.0,31.044885635376,8.26334571838379,1.0,3.93483352661133,26.0179996490479,1.0,0.0,0.0,6.7299693595757e-10,0.0,0.0,0.0,0.0,7.0145001411438,0.0,-2.93790929300541e-17,0.0
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,8.0,0.0,0.0,0.0,13.0,0.0,0.0,68.353,3.80900001525879,16.6141376495361,0.0,0.480631202459335,0.0,0.0,0.0,0.0,4.0,0.286482989788055,12.5225534439087,2.83872699737549,0.0,0.0,0.0,0.219300553202629,0.0,0.0,0.0,8.0,0.0,31.9740753173828,3.29203581809998,12.1209096908569,5.67750644683838,0.0,-0.322603613138199,0.0,0.0,4.92355966567993,0.0,0.5,110.96,135.836654663086,0.0,11.8900003433228,0.0,-136.30046081543,5.29703521728516,0.315296620130539,0.0,1.32294428348541,10.1568546295166,-15.1424598693848,0.555830061435699,13.0,0.0,6.1819806098938,1.0,4.76776695251465,685.059997558594,3.0909903049469,52.0,1.47084140777588,2.38388347625732,146.0,409.184875488281,0.0,0.0,1.10355341434479,410.58203125,0.0,0.0,0.728553414344788,0.0444353297352791,14.0,0.0,31.0365180969238,12.5180406570435,0.25,0.0,1.0,0.0,7.0,0.0,0.0,2.19089031219482,9.07696342468262,3.01279997825623,0.335410207509995,4.3783,0.0,0.0,2.0,74.0338973999023,0.0,0.0,0.0,0.0,6.0,0.0,280.0,13.0,0.0,-74.2866821289062,7.40816326530612,0.0,-8.25296592712402,13.0,2.0,6.12244897959184,0.0,0.0,7.40816307067871,17.5490264892578,0.0,0.0,6.12244892120361,11.6607990264893,9.67852687835693,37.5894813537598,0.0,0.0,4.70043992996216,0.201835855841637,0.0321987792849541,4.0,9.97224903106689,0.0,0.750768303871155,8.14529705047607,38.5826110839844,0.753331780433655,7.65718603134155,34.3139381408691,0.0,0.0229679755866528,4.77620124816895,0.0,44.3260612487793,1.43566012382507,12.0,3.56829428672791,0.0,34.389705657959,527.472473144531,0.412740916013718,2.31066012382507,1.16189503669739,35.8325004577637,920.453491210938,0.0,3.34758639335632,1.73299515247345,0.218497395515442,953.295166015625,0.0,0.0,0.926776707172394,0.0,0.967801213264465,1078.37683105469,0.176776692271233,0.0,0.0,5.0,1023.54962158203,30.0,0.0,110.959999084473,52.0,101.327781677246,1.0,5.0,273.348205566406,869.674133300781,1.57000005245209,0.5,0.0,0.0,0.0,546.882507324219,53.7126808166504,0.0,0.324194967746735,0.0,27.6605014801025,0.249231725931168,0.0,0.0,-0.25776344537735,0.0,0.0,-0.250082701444626,0.0,0.766610980033875,0.0,0.207857683300972,-0.0277832336723804,0.0,-0.19646829366684,0.0,3.0,0.125257968902588,0.0,0.0,0.0,12.0,0.144439846277237,2.0,0.0,0.0,223.014556884766,223.776031494141,12.0,6.82260179519653,243.250001907349,0.320509254932404,2.0,0.0,3.35332870483398,0.0,0.0,0.666666666666667,0.0,67.4418029785156,8.0,0.738254606723785,0.0
-InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,9.0,0.0,0.0,4.13085174560547,7.0,0.0,1.65458810329437,81.789,4.17199993133545,11.6674575805664,0.0,0.380852341651917,3.0,0.0,1.0,1.0,2.0,0.382838010787964,6.639479637146,0.0,0.0,0.0,2.0,,6.0,0.0,0.0,7.0,0.0,,1.25900554656982,,1.68115901947021,6.0,,0.0,4.0,2.1241626739502,0.0,0.444444447755814,94.88,315.148315429688,0.0,,5.0,-493.601898193359,,0.1767947524786,0.0,1.18456077575684,17.947229385376,-41.0924682617188,0.4208704829216,23.0,0.0,10.4842882156372,0.0,10.725323677063,863.099975585938,6.88235902786255,114.0,1.88988161087036,5.42603302001953,309.0,278.220886230469,0.908560276031494,8.5908784866333,4.89762687683105,435.764221191406,0.0,1.15470051765442,3.61649513244629,0.202688753604889,37.0,0.0,23.4058971405029,18.2141494750977,1.94220995903015,4.0,0.800000011920929,0.0,8.0,2.0,3.0,0.838813781738281,6.43281745910645,2.53629994392395,0.0134987309575081,4.9706,0.0,0.0,0.0,186.999313354492,1.0,0.114049226045609,0.0,0.0,5.0,0.00449957698583603,1078.0,21.0434782608696,0.0,-292.888153076172,8.39273356401384,0.0,-24.3830051422119,21.043478012085,0.0,5.5,6.0,0.020833333954215,8.39273357391357,16.0073642730713,2.0,0.0383675172924995,5.5,12.3845481872559,6.41943359375,40.394100189209,0.0,0.0,5.52356195449829,0.228251561522484,0.0269770715385675,13.0,4.84636640548706,0.0,0.468883246183395,2.94912719726562,31.6839733123779,0.734389662742615,2.04498720169067,27.7901458740234,1.0,0.0306961480528116,1.43785881996155,0.0,44.4582748413086,4.830078125,23.0,0.70361715555191,0.0,45.1969032287598,577.36181640625,0.814325273036957,6.51092433929443,0.347575187683105,52.2169647216797,1184.10607910156,0.0,3.25857257843018,10.3406858444214,0.266108602285385,1382.46472167969,1.0,0.0,3.13522124290466,3.91424512863159,0.973022937774658,1943.64770507812,0.288675129413605,0.392068475484848,0.0,5.0,2152.31225585938,37.0,0.851455628871918,71.5199966430664,114.0,93.163314819336,0.0,1.0,-36.927433013916,2137.96752929688,1.78999996185303,0.0,0.144337564706802,0.0,0.0,929.366088867188,39.6810607910156,0.0,0.468742489814758,0.0,59.3066177368164,0.531116724014282,0.0,0.0,-0.213988929986954,0.0,2.0,-0.831863045692444,0.0,0.869960129261017,0.0555555559694767,0.039333138614893,-0.0692527815699577,0.124002821743488,0.091245673596859,0.0,2.0,-0.0441547483205795,0.0,0.0,0.0,23.0,4.25969696044922,1.0,0.0,0.0,165.087707519531,258.569061279297,23.0,10.8077154159546,319.153991699219,0.170457869768143,3.0,0.0,2.66311550140381,0.0,0.0,0.304347826086957,0.0,44.2360992431641,7.0,2.36486268043518,1.44224953651428
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,4.0,0.5,0.0,0.0,7.0,0.0,0.0,32.3179,-0.545000016689301,7.19271421432495,0.0,0.409037828445435,0.0,0.0,0.0,0.0,0.0,0.371950805187225,4.65664100646973,6.12595415115356,0.0,0.0,0.0,0.310005456209183,0.0,0.0,0.0,2.0,0.0,31.972677230835,0.91981852054596,7.44550371170044,0.488938212394714,0.0,-0.310396999120712,0.0,1.0,0.0,0.0,0.5,87.43,124.45223236084,0.0,11.9986572265625,0.0,-109.531440734863,3.95274472236633,0.235558122396469,0.0,1.32617139816284,5.91421365737915,-20.5618553161621,0.545182824134827,7.0,0.0,3.12132024765015,0.0,2.87132024765015,154.050003051758,1.91421353816986,28.0,0.0,0.25,34.0,232.718963623047,0.0,0.0,0.0,204.817886352539,1.0,0.0,0.0,0.0777639523148537,6.0,0.0,18.4396553039551,16.4145488739014,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.589073300361633,0.0144961597397923,0.120399996638298,0.0790964961051941,1.0626,0.0,0.0,1.0,44.4507522583008,0.0,0.0,0.0,0.0,0.0,0.0,44.0,7.0,0.0,-39.1214752197266,2.34375,0.0,-7.34410238265991,7.0,1.0,2.66666666666667,0.0,0.0,2.34375,74.5016403198242,0.0,0.0,2.66666674613953,5.28974771499634,3.39047694206238,18.0883445739746,0.0,0.0,3.80735492706299,0.274825215339661,0.208588048815727,4.0,2.66997361183167,0.0,0.651561379432678,1.75136542320251,20.6870937347412,0.573444604873657,0.33557802438736,20.7647323608398,0.0,0.045957088470459,0.0,0.0,20.2653427124023,1.70710682868958,6.0,0.0,0.0,8.99843120574951,282.669555664062,0.25,1.0,0.0,1.0,224.317779541016,0.0,0.0,0.0,0.352215349674225,218.237945556641,0.0,0.0,1.20710682868958,0.0,0.791411936283112,237.654052734375,0.25,0.0,0.0,4.0,155.851867675781,15.0,0.0,87.4300003051758,28.0,25.2566032409668,1.0,4.0,108.266731262207,27.5131607055664,1.12999999523163,0.0,0.0,0.0,1.0,314.349304199219,12.9152393341064,0.0,0.311242431402206,1.0,36.9764022827148,0.348438590764999,0.0,0.0,-0.270283311605453,0.0,0.0,-0.306663691997528,0.0,0.630530416965485,0.0,0.206535488367081,-0.0575686283409595,0.0,-0.106848865747452,0.0,2.0,0.0149754844605923,0.0,0.0,0.0,6.0,1.9402951002121,3.0,0.0,0.0,83.1205062866211,73.1550445556641,6.0,5.86280345916748,133.068000793457,0.352631628513336,0.0,0.0,1.9767392873764,0.0,0.0,0.333333333333333,0.0,29.9951992034912,2.0,0.559333920478821,0.0
-InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,6.0,0.0,0.0,2.38110160827637,0.0,1.0,0.0,39.7885,2.08200001716614,9.27862930297852,0.0,0.424090981483459,0.0,0.0,0.0,0.0,1.0,0.182614490389824,6.74794292449951,6.59335660934448,0.0,0.0,0.0,0.161636397242546,0.0,0.0,3.0,1.0,0.0,14.0080919265747,0.277726292610168,8.73788356781006,0.365296095609665,0.0,-0.279203981161118,0.0,0.0,0.330557614564896,0.0,0.5,107.43,144.927856445312,1.0,11.8999996185303,0.0,-216.668319702148,5.45890617370605,0.295442342758179,3.0,1.22884130477905,8.55204200744629,-29.9977912902832,0.622135877609253,12.0,0.0,5.73718357086182,0.0,5.46255350112915,397.059997558594,3.35105729103088,62.0,1.0,3.01319003105164,126.0,269.887481689453,0.0,2.71847081184387,1.86326289176941,403.483978271484,5.0,0.0,1.33633148670197,0.0334617607295513,13.0,0.0,14.2320699691772,28.3594589233398,0.573766946792603,0.0,1.0,0.0,5.0,0.0,0.0,0.310001134872437,0.375891596078873,-0.613099992275238,0.0,-1.307,0.0,0.0,0.0,60.1182975769043,0.0,0.0,0.0,0.288675129413605,0.0,0.0,201.0,8.59171597633136,0.129099443554878,-89.8773422241211,3.39506172839506,0.0,-12.4435443878174,8.59171581268311,0.0,2.04081632653061,6.0,0.0801747217774391,3.3950617313385,112.567192077637,0.0,0.0710250064730644,2.49307489395142,6.43877744674683,3.7983021736145,23.8279304504395,0.0,0.0,4.58496236801147,0.2392817735672,0.271366983652115,9.0,2.83387994766235,2.0,0.650620818138123,1.30667591094971,14.1599283218384,0.972683370113373,0.831776738166809,14.6618528366089,3.0,0.0683664679527283,0.469137102365494,0.0,18.5722637176514,1.13807117938995,13.0,0.238987594842911,0.0,14.8280382156372,302.248138427734,0.0,2.17271661758423,0.103508926928043,14.8246688842773,614.731079101562,2.67269611358643,0.0,2.31975698471069,0.126693531870842,701.56494140625,0.0,0.0,0.98559856414795,0.0,0.728632986545563,809.763977050781,0.0,0.0,0.0,3.0,699.65869140625,22.0,0.0,,62.0,31.6964302062988,0.0,3.0,124.959632873535,553.267578125,1.46000003814697,0.0,0.0,0.288675129413605,0.0,620.152282714844,17.7662544250488,0.20412415266037,0.274559199810028,5.0,58.357250213623,0.3493792116642,0.0,0.0,-0.257948398590088,5.0,0.0,-0.522324740886688,0.0,0.8059783577919,0.234708055853844,0.281851977109909,-0.072316013276577,0.339345902204514,-0.290753066539764,0.0,0.0,0.160171255469322,0.0,0.0,0.0,13.0,5.28032541275024,6.0,1.0,0.0,111.953468322754,167.371353149414,13.0,11.7639389038086,156.107997894287,0.186088606715202,0.0,0.25,2.22020673751831,0.0,2.82842707633972,0.0769230769230769,0.0,35.2267990112305,1.0,0.310479253530502,0.0
-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%2C1-2H3,11.0,0.0,0.0,0.333333343267441,11.0,0.0,0.0,87.53,4.23000001907349,15.8201379776001,0.0,0.531099796295166,1.0,,0.0,0.0,3.0,0.486182183027267,11.6335706710815,2.01039361953735,0.0,0.0,0.0,0.219341933727264,6.0,0.0,0.0,8.0,0.0,34.9688529968262,3.89029359817505,12.2949371337891,6.37894535064697,6.0,-0.322603493928909,0.0,,5.63368225097656,0.0,0.454545468091965,110.96,217.282943725586,0.0,11.8500003814697,6.0,-260.341705322266,5.31878805160522,0.301523506641388,0.0,1.57880389690399,13.4328746795654,-23.9665412902832,0.561521887779236,18.0,,8.59346580505371,,7.32878637313843,850.070007324219,5.23523759841919,82.0,5.32517290115356,4.01741123199463,307.0,378.133117675781,0.0,5.51069116592407,2.57637596130371,453.0673828125,0.0,0.0,1.54124927520752,0.113959096372128,22.0,,30.3633117675781,18.9912624359131,0.836242616176605,2.0,0.833333313465118,,10.0,,,2.58399653434753,15.8834133148193,3.98539996147156,0.335410207509995,6.0709,,0.0,,129.373748779297,0.0,0.0,0.0,0.0,4.0,0.0,708.0,16.0555555555556,0.0,-155.011627197266,8.22684310018904,0.0,-14.2700624465942,16.0555553436279,,6.144,6.0,0.0277777779847383,8.22684288024902,46.232234954834,4.0,0.0655177310109138,6.14400005340576,14.3969869613647,11.1060810089111,46.1426887512207,0.0,,5.16992521286011,0.150676235556602,0.077646940946579,6.0,11.2886247634888,0.0,0.635073781013489,9.15103435516357,51.2953643798828,0.760925769805908,8.21018314361572,42.2656745910645,0.0,0.031895786523819,5.11293649673462,0.0,58.8993225097656,2.27692127227783,18.0,4.05038070678711,,49.6327514648438,549.183837890625,0.16666667163372,3.26561498641968,2.44117069244385,46.1238098144531,1418.84057617188,0.0,2.60468912124634,2.90467572212219,0.182991549372673,1551.7314453125,,0.0,1.41957592964172,0.478091448545456,0.922353088855743,1910.88977050781,0.176776692271233,0.0,0.0,5.0,1798.82666015625,34.0,0.0,110.959999084473,82.0,118.817436218262,,5.0,160.850158691406,1452.2431640625,1.89999997615814,0.5,0.0,0.0,0.0,713.409118652344,53.0022125244141,0.0,0.341792225837708,0.0,42.9578018188477,0.364926248788834,0.0,0.0,-0.258440911769867,0.0,0.0,-0.437243342399597,0.0,0.681429505348206,0.0833333358168602,0.201358571648598,-0.0402517542243004,0.142258897423744,-0.194342568516731,0.0,2.0,0.0954204350709915,0.0,0.0,,18.0,4.90593862533569,2.0,0.0,0.0,225.146514892578,269.763580322266,18.0,11.3077020645142,326.746999740601,0.268412441015244,2.0,0.0,2.38371872901917,,0.0,0.444444444444444,0.0,92.4509963989258,8.0,1.80284869670868,0.0
-InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,9.0,0.0,0.0,12.7624530792236,2.0,0.0,0.0,76.972,1.3400000333786,13.6966123580933,0.0,0.595234930515289,0.0,0.0,0.0,0.0,0.0,0.261853158473969,11.0531053543091,7.82612085342407,0.0,0.0,2.0,,6.0,0.0,0.0,0.0,2.0,,2.72970271110535,,3.99146032333374,6.0,,0.0,2.0,5.61305141448975,0.0,0.444444447755814,138.2,345.440093994141,0.0,,10.0,-500.762115478516,,0.355246692895889,0.0,1.38978612422943,14.2756567001343,-64.1560287475586,0.532698035240173,20.0,0.0,9.66823387145996,0.0,8.4661693572998,296.059997558594,7.9914379119873,108.0,4.19578075408936,6.77163600921631,306.0,233.403259277344,0.0,14.3636169433594,5.76115036010742,338.349548339844,0.0,0.0,4.09578990936279,0.0197093486785889,38.0,0.0,12.1688280105591,25.9474086761475,2.90776705741882,2.0,0.800000011920929,0.0,8.0,0.0,0.0,0.96083414554596,0.000288999988697469,-0.017000000923872,0.0,2.15136,0.0,2.0,0.0,199.955703735352,0.0,0.331546127796173,0.0,0.0,0.0,0.0,724.0,14.9173553719008,0.0,-289.862823486328,6.01171875,0.0,-37.136287689209,14.9173555374146,0.0,2.493435943866,15.0,0.168402776122093,6.01171875,235.333389282227,4.0,0.346851021051407,2.49343585968018,11.6245155334473,7.48245429992676,36.9111709594727,0.0,0.0,5.32192802429199,0.173295050859451,0.406558007001877,20.0,6.50081920623779,0.0,0.403223514556885,5.86903953552246,34.5244216918945,0.584527015686035,4.54733562469482,29.6756954193115,6.0,0.0448263064026833,3.71890878677368,2.0,47.0190200805664,3.89331889152527,22.0,2.40251278877258,0.0,65.8111114501953,343.509948730469,0.0,6.67327117919922,1.52427458763123,53.3403434753418,1881.42578125,0.0,0.0,10.3786191940308,0.138943001627922,2310.60913085938,0.0,0.0,1.26256453990936,0.0,0.593442022800446,3404.0927734375,0.0,0.0,0.0,4.0,3657.9609375,24.0,0.508714139461517,,108.0,50.6385269165039,0.0,6.0,-112.036842346191,2892.39599609375,2.33999991416931,0.0,0.0,0.0,0.0,839.111694335938,29.8596992492676,0.0,0.486324965953827,0.0,90.1034317016602,0.596776485443115,0.0,0.0,-0.114097781479359,0.0,0.0,-0.86510819196701,0.0,0.828878462314606,0.175925925374031,-0.0961565524339676,-0.110834866762161,0.417773127555847,0.0597569458186626,0.0,0.0,-0.08978271484375,0.0,0.0,0.0,22.0,3.52624320983887,4.0,1.0,0.0,135.103912353516,195.85139465332,22.0,15.0194854736328,292.299997329712,0.197985962033272,0.0,0.200000002980232,2.37355518341064,0.0,0.0,0.0,0.0,54.2957992553711,0.0,0.269951283931732,0.200000002980232
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,2.0,0.0,0.0,0.0,5.0,0.0,0.0,2.3652,-0.152999997138977,,0.0,,0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,0.0,30.0391426086426,0.0,0.0,0.0,0.0,0.0,74.9217987060547,0.0,2.46533966064453,0.0,0.0,-7.51094722747803,0.0,1.0,0.0,0.0,0.5,86.25,,0.0,15.9937610626221,0.0,,1.45597112178802,,0.0,,4.5,,,5.0,0.0,2.0,0.0,3.0,4.05000019073486,0.0,20.0,0.0,0.0,12.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,14.0319995880127,,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,5.78691148757935,-2.40560007095337,0.0,-0.856,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,16.0,5.0,0.0,,1.0,0.0,,5.0,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,,2.73203825950623,0.948683321475983,7.51800012588501,3.0,0.0,3.32192802429199,,,5.0,0.0,0.0,,0.0,46.0090942382812,,0.0,33.2377510070801,0.0,,0.0,0.0,10.6468143463135,0.0,4.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,15.4143323898315,0.0,0.0,0.0,,15.0307598114014,0.0,0.0,2.0,0.0,,14.0874357223511,0.5,0.0,0.0,2.0,0.0,5.0,0.0,86.25,20.0,,0.0,4.0,,0.0,0.910000026226044,0.0,0.0,0.0,0.0,,,0.0,1127.91345214844,0.0,,,0.0,0.0,-902.330749511719,3.0,0.0,,0.0,,0.0,338.374053955078,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,,4.0,0.0,0.0,,,4.0,,138.917995452881,,0.0,0.0,,0.0,0.0,0.0,0.0,1.44289994239807,0.0,,3.0
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,4.0,0.0,0.0,0.0,0.0,,0.0,28.1068,0.94599997997284,4.58359575271606,,0.49046778678894,0.0,,0.0,0.0,0.0,0.377281457185745,2.68030786514282,20.5012626647949,0.0,0.0,0.0,0.104978062212467,6.0,0.0,,0.0,,15.9949159622192,0.086066298186779,6.71390008926392,0.0745356008410454,6.0,-0.360415607690811,0.0,,0.0573775321245193,0.0,0.25,20.23,110.788276672363,0.0,11.8500003814697,6.0,-67.0573348999023,4.59418439865112,0.188570722937584,0.0,1.35965597629547,5.11288404464722,-16.2345237731934,0.49190679192543,7.0,,3.3938467502594,,2.74318218231201,127.01000213623,1.89384686946869,30.0,6.08364343643188,1.30671286582947,45.0,191.392044067383,0.0,3.04182171821594,0.901047587394714,115.844749450684,1.0,0.0,0.20412415266037,1.57690260849108e-09,5.0,,6.559241771698,18.1065578460693,0.0,1.0,0.333333343267441,,3.0,,,0.0745356008410454,0.706104099750519,0.840300023555756,0.0,1.3922,,0.0,,33.4780349731445,0.0,0.0,0.0,0.0,0.0,0.0,42.0,5.14285714285714,0.0,-20.26340675354,2.34375,0.0,-4.90575361251831,5.14285707473755,,1.5,6.0,0.0320750139653683,2.34375,72.5693588256836,5.0,0.0143443830311298,1.5,3.83396482467651,2.13429045677185,15.3627576828003,0.0,,3.80735492706299,0.415239036083221,0.240152508020401,7.0,1.33554911613464,,0.633370339870453,0.756193578243256,7.77446889877319,0.383363008499146,0.427994102239609,7.33209180831909,0.0,0.0599197149276733,0.242140486836433,0.0,8.66418361663818,0.40824830532074,7.0,0.0286887660622597,,5.66418409347534,229.610961914062,0.0,0.433012694120407,0.0,1.33209192752838,270.770050048828,0.0,0.0,0.40824830532074,0.35981348156929,280.435668945312,,0.0,0.288675129413605,0.0,0.759847521781921,309.035888671875,0.0,0.0,1.0,1.0,183.180419921875,13.0,0.0,20.2299995422363,30.0,9.68499279022217,,1.0,80.6037673950195,28.9534301757812,2.00999999046326,0.0,0.0,0.0,0.0,182.902084350586,5.10139751434326,0.0,0.0549920089542866,1.0,34.3410835266113,0.36662968993187,0.0,0.0,-0.0175801925361156,1.0,0.0,-0.221911653876305,0.0,0.456960737705231,0.102062076330185,-0.00918847601860762,-0.0537246242165565,0.102062076330185,-0.000699272553902119,0.0,0.0,-2.80631793430075e-05,0.0,0.0,,7.0,13.7227153778076,0.0,0.0,,57.8349075317383,35.0060043334961,7.0,5.47144556045532,88.0649976730347,0.595431268215179,0.0,0.0,1.90328788757324,,0.0,0.0,0.0,32.5612983703613,0.0,7.22788406903874e-09,0.0
-InChI%3D1S%2FCBrN%2Fc2-1-3,2.0,0.0,0.0,0.0,3.0,0.0,0.0,14.54,0.602999985218048,1.47376239299774,0.0,0.666667103767395,1.0,0.0,0.0,0.0,0.0,21649088839680.0,1.47376239299774,78.4023742675781,0.0,0.0,0.0,0.282771736383438,0.0,0.0,0.0,0.0,1.0,78.9185180664062,0.0,5.89036512374878,0.0,0.0,-0.240711137652397,0.0,0.0,0.0,0.0,0.5,23.79,78.4023742675781,0.0,11.9998188018799,0.0,-18.8719444274902,4.11899852752686,0.5,0.0,21649088839680.0,2.70710682868958,-18.8719444274902,0.666666686534882,3.0,0.0,1.41421353816986,0.0,0.70710676908493,2.01999998092651,0.0,6.0,0.0,0.0,6.0,207.76448059082,0.0,0.0,0.0,50.0102233886719,0.0,0.0,0.0,-2.1663964467521e-17,0.0,1.0,1.95000004768372,17.1267623901367,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.532170236110687,0.729499995708466,0.0,0.86238,0.0,0.0,0.0,22.4361610412598,0.0,0.0,0.0,0.0,0.0,0.0,4.0,3.0,0.0,-5.40052509307861,2.0,0.0,-5.40052509307861,3.0,0.0,0.0,0.0,0.0,2.0,149.319076538086,0.0,0.0,0.0,2.91117453575134,1.20558726787567,5.90999984741211,0.0,0.0,2.58496260643005,2.58246007911467e-10,0.521790266036987,2.0,0.439155042171478,0.0,0.726025700569153,0.0,46.6180801391602,0.174758955836296,0.0,7.81886053085327,0.0,0.0598488673567772,0.0,1.0,7.75825214385986,0.0,2.0,0.0,0.0,0.0,136.847778320312,0.0,0.0,0.0,0.0,73.8623504638672,0.0,0.0,0.0,0.996429562568665,51.1632652282715,0.0,0.0,0.0,0.0,0.478209733963013,20.2006053924561,0.0,0.0,0.0,1.0,0.0,3.0,0.0,23.7900009155273,6.0,1.47376239299774,0.0,1.0,129.362106323242,0.0,1.35000002384186,0.0,0.0,0.0,0.0,68.8821640014648,5.60903989921258e-10,0.0,0.11546678841114,0.0,35.998706817627,0.27397432923317,0.0,0.0,-0.0575265251100063,0.0,0.0,-0.0659473463892937,0.0,0.642983555793762,0.0,-0.000206869022804312,-0.0659473463892937,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,70.6635055541992,1.0,0.0,0.0,59.4553108215332,14.3112678527832,2.0,4.9011116027832,105.921998977661,1.0,0.0,0.0,3.80593251358974e-10,0.0,0.0,0.0,0.0,15.3908004760742,0.0,-3.19275371356565e-17,0.0
-InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,16.0,2.51648926734924,0.0,7.40534687042236,9.0,0.0,1.52960360050201,98.7075,5.46500015258789,21.7106666564941,0.0,0.472939908504486,4.0,0.0,1.0,0.0,2.0,0.340234488248825,12.1542463302612,1.20205998420715,0.0,0.0,2.0,,12.0,0.0,0.0,10.0,0.0,,1.33146333694458,,1.50493860244751,12.0,,0.0,4.0,1.65050780773163,0.0,0.5,107.65,404.617126464844,0.0,,10.0,-1026.7177734375,,0.169871240854263,0.0,1.3422224521637,22.4743270874023,-62.5032196044922,0.529048025608063,30.0,0.0,14.0230941772461,0.0,13.5483522415161,1066.11999511719,9.75496673583984,150.0,5.83003234863281,7.43822765350342,737.0,331.417633056641,0.0,17.3613338470459,5.98611402511597,840.973754882812,0.0,1.48112416267395,3.86503672599792,0.0330184996128082,46.0,0.0,27.1606903076172,20.5089626312256,2.7624499797821,6.0,1.0,0.0,15.0,1.0,3.0,0.782682538032532,2.59338808059692,1.61039996147156,0.0134987309575081,5.3024,0.0,0.0,3.0,297.812286376953,2.0,0.115710437297821,0.0,0.0,4.0,0.00449957698583603,2719.0,26.2539021852237,0.0,-755.700012207031,11.7438016528926,0.0,-46.0045433044434,26.2539024353027,0.0,7.82840236686391,12.0,0.0481125228106976,11.7438020706177,88.2849502563477,6.0,0.0817336365580559,7.82840251922607,15.9510536193848,8.56147193908691,50.9133071899414,0.0,0.0,5.90689039230347,0.407153159379959,0.119946703314781,19.0,5.96944141387939,0.0,0.450274437665939,3.79345273971558,48.0001564025879,1.14257335662842,2.41224527359009,38.6269454956055,2.0,0.027864120900631,1.51451098918915,0.0,60.7958450317383,5.52587032318115,31.0,0.757214725017548,0.0,63.0229530334473,647.749816894531,0.0,7.19236278533936,0.423099100589752,60.5966949462891,1492.07922363281,0.0,1.14099156856537,9.98253154754639,0.164221227169037,1724.41589355469,0.0,0.0,3.24673223495483,1.00009059906006,0.880053281784058,2355.9091796875,0.288675129413605,0.0666666701436043,0.0,7.0,2448.91479492188,43.0,0.838727176189423,95.9700012207031,150.0,221.215957641602,0.0,5.0,-73.1995010375977,2200.4296875,2.11999988555908,0.608220219612122,0.144337564706802,0.0,0.0,1867.69152832031,122.487770080566,0.0,1.05155885219574,0.0,83.0121841430664,0.549725592136383,0.0,0.0,-0.558466255664825,0.0,1.0,-1.39493107795715,0.0,0.557071089744568,0.136082768440247,0.0591758377850056,-0.0849188417196274,0.276854544878006,0.220341101288795,0.0,1.0,-0.616881966590881,0.0,0.0,0.0,31.0,0.0,4.0,0.0,0.0,243.934906005859,618.985900878906,31.0,15.0953092575073,434.644988059998,0.123779602348804,2.0,0.0,8.83956718444824,1.0,0.0,0.32258064516129,0.0,43.6910018920898,10.0,0.716853618621826,1.19526600837708
-InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,16.0,0.0,0.0,2.21892499923706,5.0,0.0,0.0,92.78,2.64100003242493,21.2461471557617,0.0,0.511664748191833,0.0,0.0,0.0,0.0,1.0,0.337031900882721,15.3922548294067,3.16988563537598,0.0,0.0,0.0,0.16755498945713,18.0,0.0,0.0,7.0,0.0,15.9969310760498,0.594517946243286,8.51905822753906,0.725646257400513,18.0,-0.342916786670685,0.0,0.0,0.755476355552673,0.0,0.5,40.58,228.796432495117,1.0,11.9882841110229,15.0,-392.469146728516,6.00899076461792,0.293354570865631,1.0,1.41006052494049,16.614673614502,-21.694803237915,0.561363935470581,24.0,0.0,11.7928266525269,0.0,10.0487499237061,1473.0400390625,7.8858995437622,118.0,16.9528312683105,6.28005695343018,638.0,487.399017333984,0.0,15.897159576416,5.14185523986816,836.066711425781,0.0,0.0,2.82764840126038,0.0708226189017296,30.0,0.0,27.8389339447021,29.2770919799805,1.98469686508179,4.0,1.0,0.0,15.0,0.0,0.0,0.423495441675186,0.981288373470306,0.990599989891052,0.0,4.7202,0.0,0.0,3.0,163.86296081543,2.0,0.0,0.0,0.0,2.0,0.0,1693.0,18.7810650887574,0.0,-281.084594726562,10.2222222222222,0.0,-15.5377187728882,18.7810649871826,0.0,6.68244575936884,18.0,0.0846979916095734,10.222222328186,45.2935447692871,13.0,0.0459180399775505,6.68244552612305,13.4619693756104,7.82900428771973,51.3750686645508,0.0,0.0,5.58496236801147,0.204704612493515,0.0632418766617775,14.0,5.29396677017212,0.0,0.680539131164551,3.24703359603882,26.6833953857422,1.16737222671509,2.09905982017517,28.3249225616455,0.0,0.0408786348998547,1.38088130950928,0.0,37.2067565917969,2.02338242530823,26.0,0.580627024173737,0.0,34.0956687927246,670.901916503906,0.0,2.94320964813232,0.335092395544052,27.3249225616455,1299.77062988281,0.0,2.22053337097168,3.75519585609436,0.0975745990872383,1444.0517578125,0.0,0.0,1.10517168045044,1.32820665836334,0.936758100986481,1817.96533203125,0.0,0.0,0.0,4.0,1673.28503417969,43.0,0.0,40.5800018310547,118.0,218.625778198242,0.0,4.0,258.602600097656,1398.55725097656,3.22000002861023,0.608220219612122,0.0,0.0,0.0,1228.53588867188,96.6488494873047,0.0,0.483245104551315,0.0,50.9718933105469,0.319460868835449,0.0,0.0,-0.255950272083282,0.0,0.0,-0.547991633415222,0.0,0.719386041164398,0.287457466125488,-0.0325442887842655,-0.030291736125946,0.262188702821732,0.085862934589386,0.0,1.0,-0.147970616817474,0.0,0.0,0.0,26.0,0.589169204235077,1.0,1.0,1.0,349.072967529297,598.787170410156,26.0,20.9681205749512,302.223992347717,0.199832320213318,3.0,0.0,4.34918403625488,0.0,0.0,0.269230769230769,0.0,104.525802612305,7.0,1.50470781326294,0.0
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,14.0,1.26491105556488,0.0,4.32963848114014,7.0,0.0,0.0,87.194,3.38800001144409,22.5980987548828,0.0,0.296913594007492,0.0,0.0,0.0,0.0,4.0,0.457834511995316,17.7141895294189,2.65087604522705,0.0,0.0,3.0,0.295319974422455,12.0,0.0,0.0,9.0,0.0,15.9979333877563,0.689586639404297,9.72765064239502,0.850783288478851,12.0,-0.312027782201767,0.0,2.0,0.878518044948578,0.0,0.5,52.6,215.72248840332,0.0,11.8500003814697,9.0,-393.784271240234,4.92710399627686,0.337909758090973,2.0,1.25062811374664,16.4933528900146,-31.8177509307861,0.495880007743835,23.0,0.0,11.2195453643799,0.0,9.14390182495117,1430.0400390625,7.35468292236328,108.0,16.0009994506836,5.72011423110962,492.0,504.479919433594,0.0,16.7202339172363,4.47736597061157,920.888061523438,0.0,0.0,2.55774283409119,0.06577068567276,31.0,0.0,27.6121406555176,35.265754699707,1.6691118478775,3.0,1.0,0.0,13.0,0.0,0.0,0.34552201628685,2.36021757125854,1.53629994392395,0.0,4.0005,0.0,0.0,2.0,155.363845825195,2.0,0.0448895953595638,0.0,0.0,3.0,0.0,1340.0,19.3263888888889,0.0,-283.604370117188,10.78,0.0,-22.9152202606201,19.3263893127441,0.0,6.42804967129291,12.0,0.0598527938127518,10.7799997329712,133.641510009766,9.0,0.050458237528801,6.42804956436157,13.1575727462769,7.69254112243652,49.9838600158691,0.0,0.0,5.52356195449829,0.150349617004395,0.185561031103134,12.0,5.09678745269775,0.0,0.700469672679901,3.31069374084473,26.0978755950928,1.27865171432495,2.02693772315979,25.9925518035889,2.0,0.0489664487540722,1.26641654968262,0.0,33.5414886474609,2.37849545478821,24.0,0.595686554908752,0.0,35.317195892334,586.560913085938,0.0,3.67015910148621,0.328884333372116,34.645565032959,1245.00085449219,0.0,1.88038718700409,5.07293701171875,0.161237567663193,1384.1923828125,0.0,0.0,0.947694182395935,0.70085734128952,0.814438939094543,1746.57409667969,0.0,0.0,0.0,4.0,1744.67468261719,43.0,0.248005643486977,52.5999984741211,108.0,203.616424560547,0.0,4.0,288.757446289062,1535.60217285156,3.10999989509583,0.200000002980232,0.0,0.0,0.0,1314.67236328125,91.564323425293,0.0,0.550307333469391,0.0,67.0835037231445,0.299530357122421,0.0,0.0,-0.373200178146362,0.0,0.0,-0.5467689037323,0.0,0.907110452651978,0.185395404696465,0.20719438791275,-0.0441788993775845,0.168393835425377,-0.0427294597029686,0.0,1.0,-0.318189740180969,2.0,0.0,0.0,24.0,1.81531202793121,4.0,0.0,0.0,363.327667236328,663.225769042969,24.0,25.3984813690186,292.204992294312,0.170793071389198,4.0,0.0,3.39761543273926,0.0,0.0,0.375,0.0,91.9810028076172,9.0,1.48629236221313,0.200000002980232
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,5.0,0.0,0.0,0.0,2.0,,0.0,35.82,2.93799996376038,6.27086448669434,,0.432934492826462,0.0,,0.0,0.0,1.0,0.342279940843582,4.29992771148682,4.71219968795776,0.0,0.0,1.0,0.0900528952479362,6.0,0.0,,1.0,,12.1500825881958,0.253933906555176,8.12963104248047,0.253933906555176,6.0,-0.210048526525497,0.0,,0.169289261102676,0.0,0.400000005960464,0.0,90.0374908447266,0.0,11.8500003814697,5.0,-39.7346878051758,5.44758939743042,0.264274507761002,1.0,1.34396553039551,5.81999111175537,-5.38462972640991,0.568751096725464,8.0,,3.9318516254425,,2.91228413581848,268.0,2.30209517478943,34.0,7.73231601715088,1.59538793563843,60.0,239.758758544922,0.0,3.96540641784668,1.10517168045044,105.808586120605,0.0,0.0,0.348461717367172,0.0708043053746223,7.0,,10.9320697784424,10.6135520935059,0.144337564706802,1.0,0.666666686534882,,4.0,,,0.117851130664349,2.2943160533905,1.51470005512238,0.0,2.249,,0.0,,29.6940269470215,0.0,0.0,0.0,0.0,1.0,0.0,64.0,6.125,0.0,-13.1043510437012,3.11111111111111,0.0,-1.77583074569702,6.125,,1.8,6.0,0.0320750139653683,3.11111116409302,0.0,5.0,0.0226804614067078,1.79999995231628,5.09385824203491,2.97134375572205,20.7479305267334,0.0,,4.0,0.243496358394623,0.0,6.0,1.83915197849274,,0.726990580558777,1.25107300281525,8.0,0.320830166339874,0.713712811470032,8.0,0.0,0.0321821495890617,0.407100260257721,0.0,9.0,0.492799282073975,8.0,0.123928338289261,,7.0,329.796234130859,0.0,0.594861328601837,0.0453609228134155,3.0,380.579162597656,0.0,2.00414514541626,0.492799282073975,0.140554934740067,395.764465332031,,0.0,0.20412415266037,0.5,1.0,444.308013916016,0.0,0.0,0.0,0.0,321.839263916016,18.0,0.0,0.0,34.0,18.3389129638672,,0.0,149.721267700195,118.681030273438,2.33999991416931,0.0,0.0,0.0,,145.543273925781,9.15285110473633,0.0,0.00121357454918325,0.0,15.9981813430786,0.273009449243546,0.0,0.0,-0.000279268540907651,0.0,0.0,-0.120482534170151,0.0,0.843566119670868,0.102062076330185,-0.000278649618849158,-0.016327140852809,0.0721687823534012,-4.63812102680095e-05,0.0,1.0,-2.44767352342024e-06,0.0,0.0,,8.0,2.75489544868469,0.0,0.0,,79.0715408325195,34.8952751159668,8.0,3.50030946731567,96.0879974365234,0.139904662966728,2.0,0.0,1.52693271636963,,0.0,0.125,0.0,40.0862007141113,1.0,0.444004207849503,0.0
-InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,10.0,0.970983564853668,0.0,6.89726161956787,0.0,0.0,0.0,86.6789,3.23600006103516,14.0591697692871,0.0,0.487328439950943,0.0,0.0,0.0,0.0,8.0,0.440768897533417,7.73439693450928,5.55306959152222,0.0,0.0,2.0,0.312511026859283,6.0,0.0,0.0,0.0,0.0,15.9997510910034,1.04144847393036,10.170352935791,1.39559316635132,6.0,-0.392585426568985,0.0,1.0,1.48693943023682,0.0,0.300000011920929,86.99,154.516891479492,2.0,11.9966630935669,4.0,-322.206726074219,5.11224126815796,0.162598893046379,10.0,1.33539569377899,16.8196258544922,-40.4753303527832,0.407298356294632,23.0,0.0,10.9692344665527,0.0,9.8835334777832,1994.05004882812,7.27757406234741,112.0,12.6762380599976,6.30724716186523,392.0,397.626190185547,0.0,19.0980911254883,4.09960126876831,829.151000976562,3.0,0.0,3.33329963684082,0.0566149801015854,35.0,0.0,31.2973823547363,24.8868083953857,1.81424129009247,4.0,0.428571432828903,0.0,9.0,0.0,0.0,0.64108020067215,7.12089204788208,-2.66849994659424,0.0,3.2908,0.0,0.0,1.0,85.3154296875,1.0,0.052069615572691,0.0,0.0,1.0,0.0,1150.0,19.3263888888889,0.0,-177.904205322266,9.474609375,0.0,-22.3481712341309,19.3263893127441,0.0,6.09418282548476,6.0,0.020833333954215,9.474609375,170.500106811523,2.0,0.0437819585204124,6.09418296813965,13.6243925094604,8.40971183776855,53.0266189575195,0.0,0.0,5.52356195449829,0.393253177404404,0.308796972036362,11.0,6.39900779724121,0.0,0.720150649547577,4.32777738571167,26.8723449707031,1.50169587135315,3.05996179580688,25.9925518035889,1.0,0.0450731180608273,1.96998369693756,0.0,36.0953903198242,2.87188720703125,24.0,1.34899568557739,3.0,39.317195892334,381.642974853516,0.0,5.10298681259155,0.786048769950867,45.3047866821289,1420.81787109375,0.0,1.95609426498413,6.22625827789307,0.142104625701904,1595.26159667969,0.0,0.0,1.61520767211914,1.86484360694885,0.691203057765961,2066.02978515625,0.0,0.0,2.0,5.0,2217.919921875,49.0,0.212690398097038,,112.0,101.415031433105,0.0,5.0,243.109298706055,2230.19287109375,2.89000010490417,0.0,0.0,0.0,0.0,1151.35766601562,53.3190116882324,0.0,0.460017919540405,3.0,65.3621368408203,0.279849380254745,0.0,0.0,-0.217294499278069,3.0,0.0,-0.583556592464447,0.0,0.753469526767731,0.0555555559694767,0.0593535155057907,-0.0733058750629425,0.182469829916954,-0.117039069533348,0.0,1.0,0.107999637722969,3.0,1.0,0.0,24.0,0.0,3.0,1.0,0.0,219.546539306641,457.809967041016,24.0,13.7410793304443,296.192992210388,0.1882134526968,0.0,0.0,5.52881288528442,0.0,0.0,0.0,0.0,78.5240020751953,0.0,0.79595959186554,0.92028933763504
-InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,14.0,0.0,0.0,3.27389073371887,6.0,2.0,0.0,95.899,3.0550000667572,17.4261169433594,0.0,0.475397884845734,0.0,0.0,0.0,0.0,0.0,0.335523903369904,10.0183095932007,2.63805937767029,0.0,0.0,4.0,0.111675068736076,12.0,0.0,0.0,4.0,0.0,14.0051031112671,1.28525996208191,9.37973117828369,1.47128522396088,12.0,-0.244727745652199,0.0,0.0,1.49078774452209,0.0,0.5,27.96,181.096282958984,0.0,11.8500003814697,8.0,-238.504455566406,6.07121133804321,0.181176513433456,0.0,1.42359638214111,16.1125202178955,-12.3155908584595,0.612674534320831,22.0,0.0,10.4523973464966,0.0,9.57104778289795,1654.03002929688,7.27881050109863,108.0,6.14065170288086,5.45541572570801,493.0,521.769226074219,0.0,12.7102041244507,4.05596828460693,687.171936035156,0.0,0.0,2.72839641571045,0.0967475771903992,30.0,0.0,29.7637615203857,21.7150859832764,1.20028328895569,6.0,1.0,0.0,13.0,0.0,0.0,0.900179088115692,10.3774175643921,3.22140002250671,0.0,4.8718,0.0,0.0,0.0,127.286338806152,0.0,0.0745356008410454,1.0,0.0,4.0,0.0,1261.0,18.3402646502836,0.0,-167.63655090332,8.74089490114464,0.0,-8.65620422363281,18.3402652740479,0.0,5.8641975308642,12.0,0.0481125228106976,8.74089527130127,27.1551418304443,6.0,0.117741622030735,5.86419773101807,13.9604425430298,7.40329027175903,52.0762405395508,0.0,0.0,5.45943164825439,0.328350394964218,0.0386349037289619,17.0,5.73448991775513,0.0,0.742345750331879,3.46250462532043,23.079963684082,0.97767198085785,2.23682713508606,24.1632976531982,0.0,0.0308950785547495,1.2901850938797,0.0,32.3847160339355,3.12910223007202,23.0,0.725323855876923,0.0,31.9942226409912,675.710388183594,1.29685282707214,4.07780075073242,0.209164381027222,24.3570995330811,1387.87707519531,0.25,7.77146196365356,5.09798383712769,0.0738453194499016,1542.56420898438,1.0,1.0,1.67076325416565,6.40648508071899,0.961365103721619,2000.84338378906,0.0,0.0,0.0,3.0,1882.27136230469,45.0,0.235702261328697,27.9599990844727,108.0,197.93017578125,0.0,3.0,340.672943115234,1428.86767578125,3.22000002861023,0.0,0.0,0.0,0.0,925.676391601562,83.8604049682617,0.0,0.221172869205475,0.0,34.0306777954102,0.257654249668121,0.0,0.0,-0.186606049537659,0.0,0.0,-0.339331567287445,2.0,0.687974810600281,0.136082768440247,0.165028631687164,-0.0175219736993313,0.368390560150146,-0.158543229103088,0.0,5.0,0.112170286476612,0.0,0.0,0.0,23.0,1.54376125335693,3.0,0.0,0.0,366.733581542969,482.989440917969,23.0,15.2627849578857,270.22999382019,0.18506233394146,0.0,0.0,5.72187232971191,0.0,0.0,0.173913043478261,0.0,100.993698120117,4.0,1.68593454360962,0.0
-InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,13.0,0.471404522657394,0.0,10.0921936035156,8.0,0.0,0.0,88.76,3.07100009918213,16.6220397949219,0.0,0.426818609237671,5.0,0.0,0.0,0.0,2.0,0.275865077972412,10.4787263870239,2.18699550628662,0.0,0.0,1.0,0.371390044689178,6.0,0.0,1.0,7.0,0.0,34.969856262207,1.94238328933716,10.9009342193604,2.34762477874756,6.0,-0.329440176486969,0.0,2.0,2.77377724647522,0.0,0.461538463830948,66.12,335.078155517578,3.0,11.9884796142578,5.0,-787.767578125,3.71550059318542,0.222808673977852,2.0,1.2688330411911,19.5934944152832,-61.6231346130371,0.566149353981018,26.0,0.0,12.1668100357056,0.0,11.386176109314,1199.10998535156,9.14730930328369,132.0,1.57780849933624,7.57652282714844,526.0,386.445617675781,0.5,11.0652961730957,5.15545129776001,908.532287597656,1.0,0.0,3.44541645050049,0.0398245751857758,43.0,0.0,29.0723114013672,26.9526519775391,2.49416971206665,4.0,0.857142865657806,0.0,12.0,0.0,3.0,1.00164437294006,5.29046010971069,2.30010008811951,0.0,3.243,0.0,0.0,1.0,241.766860961914,1.0,0.207344710826874,0.0,0.0,4.0,0.0,1687.0,22.2908093278464,0.0,-568.393005371094,9.46745562130178,0.0288675129413605,-44.4625549316406,22.2908096313477,0.0,5.09342560553633,11.0,0.0925863832235336,9.46745586395264,149.13151550293,2.0,0.147609978914261,5.09342575073242,15.3218173980713,8.43720054626465,48.8056869506836,0.0,0.0,5.70043992996216,0.329763859510422,0.206689670681953,11.0,6.36074876785278,0.0,0.535596489906311,4.33819580078125,49.3350105285645,1.25918555259705,2.88491129875183,35.3342971801758,2.0,0.0373551845550537,1.86367797851562,0.0,55.9228210449219,5.29610776901245,27.0,0.98779582977295,0.0,64.8817825317383,572.392272949219,0.0833333358168602,8.33028793334961,0.587563931941986,67.1819458007812,1594.91943359375,0.0,1.50225532054901,11.1513414382935,0.128960177302361,1875.72497558594,2.0,1.41421353816986,2.25423812866211,3.23540425300598,0.793310344219208,2650.70825195312,0.0,0.0,0.0,4.0,2735.28344726562,42.0,0.768694400787354,,132.0,122.646293640137,0.0,6.0,51.3674545288086,2494.30322265625,1.89999997615814,0.0,0.0,0.0,0.0,1696.2998046875,68.002571105957,0.0,0.886712074279785,0.0,88.5757904052734,0.464403480291367,0.078567422926426,0.0,-0.559253811836243,0.0,0.0,-1.09181094169617,0.0,0.744076907634735,0.303412228822708,0.29700893163681,-0.0854069367051125,0.617656052112579,-0.28104293346405,0.0,2.0,0.130621001124382,0.0,0.0,0.0,27.0,0.121668711304665,6.0,1.0,0.0,278.829681396484,655.527648925781,27.0,19.4469795227051,398.082989692688,0.133786827325821,3.0,0.0,5.48134803771973,2.0,0.0,0.259259259259259,0.0,91.394302368164,7.0,0.661965668201447,0.111111111938953
-InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,18.0,0.543690204620361,0.0,4.62200021743774,7.0,1.0,1.00445079803467,118.4545,3.57399988174438,21.749532699585,0.0,0.369014889001846,0.0,0.0,1.0,0.0,1.0,0.339447975158691,14.0623826980591,0.537149548530579,0.0,0.0,2.0,0.293820798397064,12.0,2.0,1.0,9.0,0.0,15.9979448318481,1.81360375881195,10.2907934188843,2.34572005271912,12.0,-0.324989348649979,0.0,1.0,2.44044899940491,0.0,0.5,74.94,215.225799560547,3.0,11.8900003433228,10.0,-511.516967773438,4.8949818611145,0.234920158982277,1.0,1.20528411865234,22.4325103759766,-24.1264781951904,0.496821284294128,31.0,0.0,14.7261657714844,0.0,14.0650482177734,3166.07006835938,10.1158876419067,158.0,11.0891923904419,8.48501682281494,924.0,537.547180175781,0.0,16.3088397979736,6.22382640838623,1277.56298828125,1.0,1.23731684684753,3.89522290229797,0.062380712479353,43.0,0.0,41.9154167175293,25.7858142852783,2.68826079368591,3.0,1.0,0.0,17.0,0.0,0.0,1.89100027084351,5.12569618225098,2.26399993896484,0.20412415266037,5.02680000000001,0.0,0.0,3.0,162.016174316406,2.0,0.12015949934721,0.0,0.0,6.0,0.0,3340.0,25.6198347107438,0.0,-385.05615234375,11.9234404536862,0.0430331490933895,-18.1617603302002,25.6198348999023,0.0,8.06584362139918,17.0,0.188332498073578,11.9234399795532,65.8776245117188,9.0,0.204523503780365,8.06584358215332,18.7400798797607,10.412296295166,69.418586730957,0.0,0.0,5.95419645309448,0.291059076786041,0.0875132754445076,9.0,8.65423011779785,0.0,0.714089393615723,4.82290697097778,35.1778411865234,1.6971423625946,3.28390169143677,36.5707473754883,1.0,0.0342544354498386,2.03958749771118,0.0,51.9783363342285,4.28997325897217,33.0,0.955175757408142,0.0,49.0339584350586,686.895385742188,1.42173683643341,6.93486785888672,0.522760212421417,46.5877494812012,1874.20678710938,0.25,6.40968894958496,8.57505989074707,0.123581647872925,2135.89038085938,1.0,1.0,3.11484742164612,5.37931966781616,0.912486732006073,2886.197265625,0.353553384542465,1.76585781574249,0.0,6.0,2660.28442382812,62.0,0.365856766700745,,158.0,259.216644287109,0.0,7.0,322.321380615234,2360.06176757812,3.32999992370605,0.400594353675842,0.0,0.0,0.0,1789.07995605469,116.688430786133,0.0,0.625993251800537,0.0,49.9122924804688,0.2859106361866,0.078567422926426,0.0,-0.283996939659119,0.0,0.0,-0.679510235786438,1.0,0.975184500217438,0.453641355037689,-0.0151806613430381,-0.0320501364767551,0.590638935565948,-0.102268852293491,0.0,5.0,0.0556135140359402,0.0,0.0,0.0,33.0,0.0932754278182983,4.0,1.0,0.0,404.651000976562,961.71484375,33.0,19.4108638763428,394.280990600586,0.136676371097565,0.0,0.0,6.33039903640747,0.0,0.0,0.272727272727273,0.0,128.083099365234,9.0,1.35675144195557,0.0
-InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,9.0,0.0,0.0,4.32963848114014,8.0,1.0,1.04397451877594,69.9555,1.62600004673004,12.2183637619019,0.0,0.597365438938141,3.0,1.0,1.0,0.0,0.0,0.483804643154144,7.13328742980957,6.49561595916748,0.0,2.0,2.0,0.511812686920166,6.0,0.0,1.0,4.0,0.0,31.9720726013184,1.5284651517868,10.7926979064941,1.51105725765228,6.0,-0.348256319761276,0.0,2.0,1.87703907489777,0.0,0.444444447755814,87.14,277.126708984375,0.0,11.8900003433228,4.0,-505.970367431641,4.48444938659668,0.187862679362297,0.0,1.69257426261902,15.7151784896851,-49.4443321228027,0.611404120922089,20.0,0.0,8.93735885620117,0.0,9.91368865966797,709.090026855469,6.53552770614624,102.0,0.333333343267441,4.00502729415894,280.0,300.838195800781,0.0,5.9111213684082,3.41095876693726,549.262145996094,2.0,0.447213590145111,2.04468035697937,0.0791168436408043,31.0,0.0,26.2766914367676,27.5202102661133,1.35135185718536,4.0,0.800000011920929,0.0,8.0,0.0,3.0,1.05971682071686,6.93268918991089,2.63299989700317,0.0595393516123295,4.2536,0.0,0.0,0.0,160.169525146484,1.0,0.185758993029594,0.0,0.0,3.0,0.0289427321404219,804.0,18.05,0.0,-292.433135986328,6.40582726326743,0.0,-28.5770893096924,18.0499992370605,0.0,4.76470588235294,6.0,0.020833333954215,6.40582704544067,187.179321289062,2.0,0.0614002831280231,4.76470565795898,11.3666276931763,6.21756982803345,37.2053108215332,0.0,0.0,5.32192802429199,0.337066262960434,0.323859304189682,13.0,5.10458946228027,0.0,0.520512878894806,2.9913158416748,33.6772689819336,0.950338184833527,1.79952001571655,31.4720516204834,1.0,0.0476157106459141,1.24403214454651,0.0,51.273250579834,6.36481714248657,20.0,0.64859277009964,1.0,45.5094223022461,390.785583496094,0.577757060527802,5.76384973526001,0.346795320510864,34.4396209716797,1220.27478027344,0.25,2.00414514541626,7.62014389038086,0.280305474996567,1399.18811035156,0.0,0.0,3.42009282112122,5.36573028564453,0.676140666007996,1991.07641601562,0.426776707172394,0.458566069602966,0.0,5.0,1965.10925292969,33.0,2.04636240005493,87.1399993896484,102.0,80.8716506958008,0.0,5.0,23.7114734649658,1605.30102539062,1.67999994754791,0.0,1.13388347625732,0.0,0.0,1055.23254394531,40.2544784545898,0.0,0.669961452484131,2.0,76.9645462036133,0.479487091302872,0.0,0.0,-0.306460589170456,2.0,0.0,-0.875434398651123,0.0,0.691609859466553,0.0555555559694767,-0.213711097836494,-0.0855490192770958,0.189678534865379,0.20729586482048,0.0,3.0,0.0475256852805614,0.0,1.0,0.0,20.0,0.687587916851044,5.0,0.0,0.0,173.873916625977,317.454254150391,20.0,15.9057159423828,297.192994117737,0.190706938505173,2.0,0.0,4.11839818954468,0.0,0.0,0.2,0.0,70.0252990722656,4.0,0.966678380966187,0.595275402069092
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,4.0,0.0,0.0,0.0,7.0,0.0,0.0,29.7478,0.763000011444092,5.09027242660522,0.0,0.45747983455658,0.0,0.0,1.0,0.0,1.0,0.305945545434952,3.0196418762207,15.882960319519,0.0,0.0,0.0,0.216669589281082,0.0,1.0,0.0,1.0,0.0,15.9949159622192,0.626202881336212,7.85450315475464,0.272406101226807,0.0,-0.405012279748917,0.0,0.0,0.0,1.0,0.5,20.23,128.964462280273,0.0,11.6899995803833,0.0,-86.1340255737305,4.61046981811523,0.194913595914841,1.0,1.12117719650269,5.91421365737915,-19.9523792266846,0.357751816511154,7.0,0.0,3.12132024765015,0.0,2.87132024765015,214.009994506836,1.91421353816986,28.0,0.5,0.25,34.0,209.252456665039,0.0,0.0,0.0,139.757537841797,1.0,2.0,0.0,0.142614424228668,6.0,0.0,10.9320697784424,10.3559894561768,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.525750935077667,0.0495062507688999,0.222499996423721,0.079056940972805,0.7806,0.0,1.0,0.0,43.6179656982422,0.0,0.0,0.0,0.0,2.0,0.0,44.0,7.0,0.0,-29.1319847106934,2.34375,0.0,-6.74823236465454,7.0,0.0,2.66666666666667,0.0,0.0,2.34375,38.9705657958984,0.0,0.0,2.66666674613953,4.73167085647583,2.32294201850891,18.0299301147461,0.0,0.0,3.80735492706299,0.264167457818985,0.115223579108715,2.0,1.77174508571625,0.0,0.618693053722382,0.999393343925476,7.77446889877319,0.413218647241592,0.102062076330185,6.33209180831909,0.0,0.0306193716824055,0.0,1.0,8.99627590179443,1.70710682868958,6.0,0.0,1.0,6.66418409347534,299.246368408203,0.908560276031494,1.0,0.0,1.0,256.9697265625,0.0,3.30192732810974,0.0,0.317084610462189,253.423736572266,0.0,0.0,1.20710682868958,0.0,0.884776413440704,292.965393066406,0.25,1.88988161087036,0.0,1.0,174.417388916016,17.0,0.0,20.2299995422363,28.0,15.2666826248169,0.0,1.0,80.2879867553711,24.9295864105225,2.00999999046326,0.0,0.0,0.0,0.0,225.891555786133,7.22873115539551,0.0,0.0844352319836617,1.0,30.3083686828613,0.381306946277618,0.0,0.0,-0.0301410686224699,1.0,0.0,-0.254670947790146,0.0,0.768234312534332,0.0,-0.0126671520993114,-0.0589928515255451,0.0,0.000635935924947262,1.0,2.0,-4.53322791145183e-05,1.0,1.0,0.0,6.0,3.44414949417114,1.0,0.0,0.0,70.7727203369141,47.2683639526367,6.0,3.50257086753845,88.0649976730347,0.565056145191193,5.0,0.0,1.34468424320221,0.0,0.0,0.166666666666667,0.0,27.1746006011963,1.0,0.725946247577667,0.0
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,7.0,0.0,0.0,1.65096366405487,4.0,0.0,1.5,56.9234,1.3860000371933,8.61852931976318,0.0,0.506475985050201,0.0,0.0,1.0,0.0,0.0,0.546272993087769,4.92982149124146,4.23571491241455,0.0,0.0,0.0,0.237080544233322,0.0,0.0,2.0,2.0,0.0,31.972677230835,1.90344846248627,10.7887268066406,2.20140957832336,0.0,-0.277196317911148,1.0,1.0,2.22962236404419,0.0,0.428571432828903,99.1,127.082664489746,2.0,11.9984741210938,0.0,-189.626037597656,5.5661506652832,0.179001972079277,1.0,1.67384541034698,10.930721282959,-23.6758441925049,0.62109649181366,14.0,0.0,6.37522745132446,0.0,6.43642997741699,842.059997558594,4.69280290603638,70.0,0.0,3.51274609565735,144.0,295.546691894531,0.0,0.0,2.06527900695801,440.999145507812,3.0,0.0,1.25112187862396,0.189443141222,22.0,0.0,22.9157257080078,17.4731960296631,0.874857902526855,0.0,0.75,0.0,6.0,0.0,0.0,1.72354829311371,0.546564519405365,0.739300012588501,0.288675129413605,0.3715,0.0,0.0,0.0,53.7088661193848,1.0,0.292894273996353,0.0,0.0,3.0,0.0721687823534012,284.0,12.0714285714286,0.0,-80.1415328979492,4.24489795918367,0.0,-10.0061073303223,12.0714282989502,1.0,2.5344,6.0,0.0186339002102613,4.24489784240723,69.4367294311523,0.0,0.0505042672157288,2.53439998626709,9.81225776672363,5.78068113327026,34.1842727661133,0.0,0.0,4.80735492706299,0.23855422437191,0.164296984672546,4.0,5.33920860290527,0.0,0.699304699897766,2.98600840568542,22.3421745300293,1.04346549510956,1.82686865329742,19.0563793182373,1.0,0.04134401679039,1.01926302909851,0.0,27.6357707977295,3.39415693283081,14.0,0.72777646780014,0.0,31.883472442627,353.192626953125,1.60356748104095,5.17769384384155,0.466049015522003,25.6315822601318,1007.70196533203,1.0,0.0,6.40128183364868,0.158848136663437,1140.0166015625,1.0,0.81649661064148,2.03544330596924,3.77047395706177,0.835703015327454,1578.50500488281,0.288675129413605,2.55577230453491,0.0,5.0,1519.49462890625,32.0,0.628930926322937,,70.0,46.7087440490723,0.0,6.0,168.46403503418,1103.51623535156,1.67999994754791,0.0,0.117851130664349,0.0,1.0,630.625183105469,21.541524887085,0.0,0.268598765134811,1.0,41.149040222168,0.300695300102234,0.0,0.0,-0.130628883838654,0.0,0.0,-0.448681622743607,0.0,0.584425568580627,0.0555555559694767,-0.0144954202696681,-0.0560203455388546,0.17817260324955,-0.0335677973926067,0.0,4.0,0.0521466694772243,0.0,0.0,0.0,14.0,0.299733579158783,5.0,1.0,0.0,124.906715393066,186.379196166992,14.0,7.38468599319458,200.181998252869,0.185682743787766,3.0,0.0,2.05598664283752,0.0,0.577350258827209,0.142857142857143,1.0,58.6533012390137,2.0,1.63272130489349,0.0
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,10.0,1.41714465618134,0.0,15.1241436004639,0.0,0.0,0.0,76.244,0.0280000008642673,,0.0,,0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,0.0,0.256984502077103,12.0,2.0,0.0,1.0,0.0,16.0068874359131,1.31305491924286,10.0207033157349,1.70420050621033,12.0,-0.386504948139191,0.0,1.0,2.05662989616394,0.0,0.5,131.36,,2.0,11.9884796142578,1.0,,4.92051410675049,,12.0,,16.0161437988281,,,22.0,0.0,10.3799180984497,0.0,10.0367803573608,834.070007324219,8.61163425445557,120.0,2.60102272033691,7.13195848464966,368.0,,0.0,15.9185342788696,5.547278881073,,5.0,0.0,4.11344289779663,,40.0,0.0,15.9924840927124,,2.80223941802979,7.0,1.0,0.0,9.0,0.0,0.0,0.687337934970856,8.56674385070801,-2.92689990997314,0.0,1.988,0.0,0.0,1.0,,0.0,0.115376368165016,0.0,0.0,0.0,0.0,986.0,16.84375,0.0,,6.48148148148148,0.0,,16.84375,0.0,3.16534777176177,17.0,0.0618999414145947,6.48148155212402,,5.0,0.11434417963028,3.16534781455994,11.0940160751343,6.34999465942383,40.0155143737793,0.0,0.0,5.45943164825439,,,11.0,4.93372344970703,0.0,,3.44985365867615,27.4212837219238,,2.38159418106079,26.6567363739014,1.0,,1.62139940261841,0.0,41.3134727478027,4.74640226364136,24.0,0.926616668701172,5.0,48.6331558227539,,0.0,7.5570855140686,0.529114484786987,44.1858177185059,1322.07177734375,0.0,0.0,11.1309700012207,,1593.6826171875,0.0,0.0,1.96120929718018,0.0,,2329.41552734375,0.0,0.0,5.0,6.0,2463.5390625,34.0,0.62265956401825,127.449996948242,120.0,,0.0,7.0,,2039.6943359375,2.33999991416931,0.0,0.0,0.0,0.0,,,0.0,0.730861186981201,5.0,,,0.0,0.0,-0.126953318715096,5.0,0.0,,0.0,,0.168957859277725,-0.251307457685471,,0.533011436462402,-0.146527543663979,0.0,0.0,0.230812728404999,0.0,0.0,0.0,24.0,,2.0,1.0,0.0,,,24.0,,292.157992362976,,0.0,0.0,,0.0,0.0,0.0416666666666667,0.0,26.5088005065918,1.0,,2.4663667678833
-InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,6.0,0.0,0.0,5.45069169998169,2.0,0.0,0.0,58.2805,2.32500004768372,8.90246391296387,0.0,0.557886481285095,0.0,0.0,0.0,0.0,0.0,0.32818740606308,4.7703070640564,7.52484512329102,0.0,0.0,2.0,,6.0,0.0,0.0,3.0,0.0,,0.9360431432724,,1.07178688049316,6.0,,0.0,4.0,1.15734958648682,0.0,0.333333343267441,135.72,260.895812988281,0.0,,4.0,-311.726806640625,,0.15188093483448,0.0,1.43896877765656,12.4556655883789,-40.1343765258789,0.552894830703735,16.0,0.0,7.34111166000366,0.0,7.15036106109619,289.079986572266,5.15594100952148,78.0,0.5,3.84511208534241,158.0,146.287307739258,0.25,5.67623996734619,2.87405204772949,174.788833618164,2.0,0.0,2.1725332736969,0.0426235944032669,25.0,0.0,10.1644487380981,14.6578674316406,0.786863386631012,4.0,0.5,0.0,5.0,2.0,0.0,0.46669140458107,0.218275845050812,0.467200011014938,0.0,2.7412,0.0,0.0,0.0,106.232368469238,1.0,0.107677571475506,0.0,0.0,1.0,0.0,408.0,14.0625,0.0,-126.929893493652,5.55765595463138,0.0,-16.342041015625,14.0625,0.0,3.25,6.0,0.020833333954215,5.55765581130981,79.5109939575195,2.0,0.0498838983476162,3.25,8.12933444976807,4.05581760406494,26.0575504302979,0.0,0.0,5.0,0.421535164117813,0.195270851254463,15.0,3.00028252601624,1.0,0.359266638755798,2.02767515182495,20.9523086547852,0.429263472557068,1.22511601448059,19.0445117950439,1.0,0.0359982177615166,0.715298771858215,0.0,27.5937900543213,3.47864675521851,16.0,0.334464758634567,1.0,29.4842166900635,327.672119140625,0.0,4.55761384963989,0.112344652414322,28.8404808044434,737.714416503906,0.0,0.666666686534882,6.33161878585815,0.183672919869423,857.123779296875,0.0,0.0,1.63128232955933,2.30526971817017,0.804729163646698,1187.60485839844,0.0,0.0,0.0,6.0,1204.37585449219,23.0,0.595967054367065,112.360000610352,78.0,36.8309288024902,0.0,2.0,-114.608497619629,920.047607421875,1.46000003814697,0.0,0.0,0.0,0.0,486.515625,21.1356372833252,0.0,0.214048847556114,2.0,54.7922439575195,0.640733361244202,0.0,0.0,-0.0482692793011665,2.0,2.0,-0.765569031238556,0.0,0.611343741416931,0.0555555559694767,0.0228537023067474,-0.0985659137368202,0.151780605316162,0.0647455826401711,0.0,1.0,-0.147315219044685,0.0,1.0,0.0,16.0,4.27857208251953,2.0,0.0,0.0,59.5657234191895,71.1710662841797,16.0,5.9684362411499,218.103995323181,0.288455873727798,0.0,0.0,3.75270128250122,0.0,0.0,0.1875,0.400000005960464,19.7500991821289,3.0,0.379455000162125,2.07621812820435
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,8.0,0.5,0.0,0.25,15.0,0.0,0.0,73.9205,3.22099995613098,16.6768665313721,0.0,0.464079976081848,0.0,0.0,0.0,0.0,3.0,0.442905098199844,11.957911491394,2.93743181228638,0.0,0.0,0.0,0.301960587501526,0.0,0.0,0.0,8.0,0.0,31.9730739593506,3.26287221908569,11.8770046234131,5.44970560073853,0.0,-0.310667276382446,0.0,1.0,6.20048666000366,0.0,0.5,86.71,106.16397857666,2.0,11.8900003433228,0.0,-110.936180114746,5.26753902435303,0.28777688741684,4.0,1.5726490020752,11.8973407745361,-15.4790639877319,0.66566389799118,15.0,0.0,6.9696741104126,0.0,5.99574851989746,1159.05004882812,3.92992234230042,64.0,0.56462162733078,2.86220788955688,164.0,425.840362548828,0.0,2.21041893959045,1.53402709960938,444.982391357422,0.0,0.0,0.853501558303833,0.0867624953389168,18.0,0.0,35.4977607727051,11.8619003295898,0.34552201628685,0.0,1.0,0.0,7.0,0.0,0.0,2.09599328041077,0.807841420173645,0.898800015449524,0.16778901219368,5.1944,0.0,0.0,1.0,56.4796981811523,0.0,0.0,0.0,0.0,6.0,0.0,386.0,15.0,0.0,-59.0185279846191,7.30246913580247,0.0,-8.23492908477783,15.0,2.0,6.22222222222222,0.0,0.0,7.30246925354004,45.1165657043457,0.0,0.0,6.22222232818604,12.2131633758545,7.98739242553711,43.9702377319336,0.0,0.0,4.90689039230347,0.196201652288437,0.0848048850893974,3.0,7.9396915435791,0.0,0.800445258617401,6.1216926574707,34.4548568725586,0.836426258087158,5.14186000823975,34.3120613098145,0.0,0.0222966242581606,3.25746941566467,0.0,46.8755722045898,2.12605309486389,14.0,2.11401557922363,0.0,37.5733680725098,486.887756347656,1.74896919727325,3.61805701255798,1.00390303134918,36.1652183532715,1027.95495605469,0.0,4.15736055374146,3.96677088737488,0.288928955793381,1107.3515625,0.0,0.0,1.50412690639496,3.19577169418335,0.915195107460022,1335.33129882812,0.176776692271233,0.0,0.0,4.0,1297.45678710938,38.0,0.0,86.7099990844727,64.0,134.453475952148,1.0,4.0,319.676361083984,1253.4677734375,2.00999999046326,0.0,0.0,0.0,0.0,555.918579101562,61.1632385253906,0.0,0.284359306097031,0.0,27.3409652709961,0.199554726481438,0.0,0.0,-0.241308927536011,0.0,0.0,-0.208524957299232,0.0,0.716332018375397,0.0,0.20266580581665,-0.0290957484394312,0.0,-0.098823457956314,0.0,5.0,-0.0204157624393702,2.0,0.0,0.0,14.0,0.190999314188957,2.0,0.0,0.0,226.548904418945,236.732559204102,14.0,6.31058263778687,247.215999603271,0.297245770692825,4.0,0.0,3.27202892303467,0.0,0.0,0.571428571428571,0.0,70.0996017456055,8.0,1.44692659378052,0.0
-InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,12.0,0.0,2.0,5.63006162643433,3.0,2.0,0.0,84.2382,1.35500001907349,20.0939254760742,0.0,0.473657459020615,0.0,1.0,0.0,0.0,0.0,0.0965500921010971,16.0040245056152,7.01060819625854,0.0,2.0,2.0,0.315196573734283,16.0,0.0,0.0,3.0,0.0,31.9728298187256,1.33779466152191,11.0587959289551,1.52228581905365,17.0,-0.358193814754486,0.0,2.0,1.74407553672791,0.0,0.5,110.53,341.458099365234,0.0,11.9989995956421,14.0,-612.482543945312,5.51810741424561,0.347345590591431,0.0,1.11377239227295,16.4493827819824,-46.3676643371582,0.543564856052399,23.0,0.0,10.9485082626343,0.0,10.5998106002808,863.070007324219,8.17261028289795,122.0,10.8801965713501,6.48517751693726,453.0,304.77490234375,0.0,17.2312812805176,5.40375137329102,546.682922363281,2.0,0.0,3.66796112060547,0.00907851289957762,36.0,0.0,20.9144840240479,28.1945190429688,2.82216215133667,4.0,1.0,0.0,11.0,0.0,0.0,0.790209114551544,0.821198463439941,0.906199991703033,0.0323152802884579,4.9457,0.0,0.0,0.0,220.661483764648,0.0,0.131484463810921,0.0,0.0,0.0,0.0107717597857118,1236.0,17.8112,0.0,-395.806457519531,7.48611111111111,0.0,-29.9643135070801,17.8111991882324,0.0,4.34567901234568,17.0,0.0769646093249321,7.48611116409302,110.436531066895,10.0,0.103810988366604,4.34567880630493,12.245964050293,7.45955228805542,44.4695167541504,1.0,0.0,5.52356195449829,0.194460690021515,0.170892745256424,23.0,5.62574052810669,0.0,0.471617668867111,3.73855066299438,32.9456062316895,0.845953285694122,2.43786215782166,35.3634338378906,0.0,0.0436290316283703,1.69425964355469,0.0,44.3205490112305,4.14052724838257,25.0,0.939475119113922,2.0,44.0454406738281,535.796447753906,0.0,5.68380975723267,0.576150417327881,38.0454406738281,1611.57250976562,1.0,0.0,7.66769027709961,0.164366856217384,1881.17858886719,0.0,0.0,2.38902163505554,0.0,0.829107284545898,2662.93310546875,0.288675129413605,0.0,1.0,5.0,2637.3544921875,35.0,0.652834713459015,107.699996948242,122.0,97.6695175170898,0.0,6.0,-36.6831893920898,2147.30981445312,2.45000004768372,0.0,0.144337564706802,0.0,0.0,1159.16552734375,66.1677017211914,0.0,0.330427646636963,1.0,74.5621795654297,0.528382301330566,0.0,0.0,-0.121894910931587,2.0,0.0,-0.947773575782776,0.0,0.821185827255249,0.225659012794495,-0.0595823004841805,-0.0717506855726242,0.366992384195328,-0.00379008566960692,0.0,0.0,0.0678284093737602,0.0,0.0,0.0,25.0,0.396575003862381,5.0,0.0,0.0,196.955596923828,353.284545898438,25.0,18.2202281951904,316.252994537354,0.199650287628174,0.0,0.0,3.90747880935669,0.0,0.0,0.12,0.0,90.6166000366211,3.0,0.182422980666161,1.5
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,7.0,0.400000005960464,0.0,0.0,12.0,1.0,0.0,56.9748,1.48300004005432,11.0422859191895,0.0,0.539100646972656,0.0,0.0,0.0,0.0,1.0,0.401387125253677,7.3207893371582,12.3754787445068,0.0,0.0,0.0,0.218441024422646,0.0,0.0,0.0,5.0,0.0,31.9730739593506,4.25147008895874,11.0997219085693,3.88547134399414,0.0,-0.355053573846817,0.0,0.0,1.85276019573212,0.0,0.428571432828903,118.25,118.014739990234,0.0,11.9964008331299,0.0,-157.101181030273,5.1856746673584,0.247233256697655,0.0,1.56926357746124,9.61288452148438,-32.5543365478516,0.628775775432587,12.0,0.0,5.57582759857178,1.0,4.5698618888855,397.070007324219,3.64472055435181,50.0,0.0,1.40253889560699,120.0,331.362976074219,0.0,1.0,0.901047587394714,441.110260009766,1.0,0.0,0.594861328601837,0.0933939591050148,14.0,0.0,24.6104831695557,19.1333904266357,0.144337564706802,0.0,0.75,0.0,6.0,0.0,0.0,2.26160097122192,1.09369766712189,1.04579997062683,0.335410207509995,2.4738,0.0,0.0,2.0,53.0331916809082,1.0,0.0,0.0,0.0,1.0,0.0,218.0,12.0,0.0,-70.5977630615234,5.61224489795918,0.0,-14.6291942596436,12.0,1.0,4.59183673469388,0.0,0.0,5.61224508285522,122.10311126709,0.0,0.0,4.59183692932129,9.70916080474854,7.31228303909302,29.7375164031982,0.0,0.0,4.58496236801147,0.243628367781639,0.271715998649597,4.0,8.24953651428223,0.0,0.737381875514984,6.72856330871582,32.5893135070801,0.981602430343628,3.07140851020813,30.6388301849365,1.0,0.0425775237381458,1.79480946063995,0.0,38.5858688354492,2.32490611076355,11.0,0.954594135284424,1.0,30.2580890655518,327.274597167969,0.516459047794342,2.09136271476746,0.212132036685944,17.4464111328125,666.173950195312,0.0,0.825481832027435,1.24075376987457,0.164815425872803,704.431762695312,0.0,0.0,1.215451836586,0.814325273036957,0.728284001350403,833.663330078125,0.176776692271233,0.0,0.0,6.0,724.608337402344,24.0,0.0,118.25,50.0,61.3715400695801,1.0,6.0,213.348236083984,475.894866943359,1.24000000953674,0.5,0.0,0.0,0.0,598.21142578125,30.0186653137207,0.0,0.478371769189835,1.0,51.6877288818359,0.262618154287338,0.0,0.0,-0.358653157949448,1.0,0.0,-0.349597156047821,0.0,0.737047791481018,0.0,0.239044800400734,-0.0724431499838829,0.0,-0.154271006584167,0.0,3.0,-0.135061085224152,0.0,1.0,0.0,11.0,3.96326160430908,4.0,0.0,0.0,148.907135009766,198.225112915039,11.0,8.59811878204346,217.167000770569,0.261304616928101,2.0,0.0,2.69021415710449,0.0,0.0,0.454545454545455,0.0,55.2911987304688,5.0,1.03128278255463,0.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,3.0,0.0,0.0,0.0,0.0,1.0,0.0,23.9281,0.122000001370907,4.20968723297119,0.0,0.564611792564392,0.0,0.0,0.0,0.0,2.0,0.358141154050827,2.73532176017761,4.94070672988892,0.0,0.0,0.0,0.174878552556038,0.0,0.0,1.0,0.0,0.0,31.972677230835,0.212132036685944,8.60701370239258,0.224999994039536,0.0,-0.266930758953094,0.0,0.0,0.0,0.0,0.333333343267441,63.19,94.2784118652344,0.0,11.9985771179199,0.0,-60.6985855102539,6.56010770797729,0.237326338887215,0.0,1.33783268928528,4.40577745437622,-15.9693803787231,0.415079712867737,6.0,0.0,2.8938467502594,0.0,2.38962864875793,114.029998779297,1.64384686946869,26.0,1.0,1.12993609905243,29.0,189.115798950195,0.0,1.0,0.288675129413605,121.757049560547,1.0,0.0,0.0,0.0656647533178329,2.0,0.0,10.8192415237427,12.7240257263184,0.0,0.0,0.5,1.0,2.0,0.0,0.0,0.150000005960464,0.123763240873814,0.351799994707108,0.0,-0.3602,0.0,0.0,0.0,26.7179546356201,0.0,0.0,1.0,0.0,2.0,0.0,26.0,4.16666666666667,0.0,-17.2016277313232,1.63265306122449,0.0559016987681389,-4.52562999725342,4.16666650772095,0.0,0.979591836734694,0.0,0.0750000029802322,1.63265311717987,35.166202545166,0.0,0.0,0.979591846466064,4.20306777954102,2.31420826911926,14.3807582855225,0.0,0.0,3.58496260643005,0.284566789865494,0.124089352786541,3.0,1.55571103096008,0.0,0.667324125766754,0.956023514270782,12.847728729248,0.429638475179672,0.597213566303253,8.33452606201172,1.0,0.0448986813426018,0.150000005960464,0.0,11.9192867279053,0.40824830532074,6.0,0.0,0.0,5.33957052230835,248.227996826172,0.0,0.433012694120407,0.0,0.0,306.804779052734,0.5,0.0,0.0,0.206047922372818,315.960357666016,0.0,0.0,0.288675129413605,0.0,0.875910639762878,352.726928710938,0.0,0.0,0.0,3.0,90.0037307739258,12.0,0.0,63.189998626709,26.0,9.47947788238525,0.0,3.0,94.837387084961,0.0,1.46000003814697,0.0,0.0,0.0,0.0,182.455642700195,4.36400699615479,0.0,0.155081227421761,2.0,28.6934070587158,0.332675844430923,0.144337564706802,0.0,-0.111370421946049,2.0,0.0,-0.214184284210205,0.0,0.734724938869476,0.144337564706802,0.0383092723786831,-0.0563504137098789,0.0,-0.00447946460917592,0.0,0.0,0.0,0.0,0.0,0.0,6.0,1.42558443546295,2.0,1.0,0.0,53.5943183898926,34.505241394043,6.0,3.60591506958008,96.1140003204346,0.413182497024536,0.0,0.0,1.19793713092804,0.0,0.0,0.0,0.0,26.6289005279541,0.0,0.276428073644638,0.0
-InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,10.0,0.0,0.0,0.825481832027435,9.0,0.0,0.0,60.9252,1.66700005531311,12.3136196136475,0.0,0.540472388267517,0.0,0.0,0.0,0.0,2.0,0.467350423336029,9.1892728805542,4.52624797821045,0.0,0.0,1.0,0.15174189209938,6.0,0.0,2.0,6.0,0.0,14.0070991516113,0.330944657325745,8.77326965332031,0.378841519355774,6.0,-0.279642194509506,0.0,0.0,0.292058408260345,0.0,0.5,97.78,158.60710144043,0.0,11.8500003814697,5.0,-264.937652587891,5.097008228302,0.30970174074173,1.0,1.59969282150269,11.0960121154785,-28.3753986358643,0.591869950294495,15.0,0.0,7.18154048919678,0.0,6.1696605682373,690.049987792969,3.90781426429749,66.0,9.56307411193848,3.15339183807373,235.0,314.257934570312,0.0,5.81609010696411,1.91163158416748,524.937133789062,5.0,0.0,1.05016076564789,0.0710946023464203,15.0,0.0,17.05810546875,30.7105770111084,0.652908384799957,1.0,1.0,0.0,9.0,0.0,0.0,0.252519905567169,1.09683728218079,1.04729998111725,0.0,0.2366,0.0,0.0,0.0,74.9997482299805,0.0,0.0,3.0,0.0,1.0,0.0,450.0,13.0666666666667,0.0,-125.279754638672,7.30246913580247,0.0,-13.4177331924438,13.0666666030884,0.0,6.22222222222222,6.0,0.0320750139653683,7.30246925354004,88.9168930053711,5.0,0.0226804614067078,6.22222232818604,8.37831497192383,4.65646553039551,33.1018943786621,0.0,0.0,4.90689039230347,0.182636395096779,0.188038617372513,7.0,3.07605028152466,2.0,0.6645827293396,1.8179452419281,16.7999401092529,1.11012041568756,1.15537774562836,16.1632976531982,2.0,0.0649457573890686,0.664107263088226,0.0,20.3261127471924,1.03950572013855,15.0,0.312156647443771,0.0,16.1632976531982,383.948150634766,0.0,1.61026334762573,0.160451516509056,15.1046934127808,780.186218261719,0.5,0.0,1.32316255569458,0.113383643329144,824.640808105469,0.0,0.0,0.901047587394714,0.0,0.811961352825165,956.5380859375,0.0,0.0,0.0,5.0,815.356872558594,30.0,0.0,97.7799987792969,66.0,61.0844459533691,0.0,5.0,155.650833129883,658.674743652344,2.00999999046326,0.0,0.0,0.0,1.0,789.874816894531,30.6792469024658,0.0,0.183363944292068,5.0,59.0859756469727,0.3354172706604,0.0,0.0,-0.162602126598358,4.0,0.0,-0.560281753540039,0.0,0.800018429756165,0.102062076330185,0.137566208839417,-0.0600073933601379,0.0721687823534012,-0.115240670740604,0.0,0.0,0.06144829839468,0.0,0.0,0.0,15.0,2.72900700569153,5.0,0.0,0.0,148.601593017578,248.224426269531,15.0,14.5219583511353,190.144996643066,0.166862040758133,2.0,0.94494080543518,2.24891495704651,0.0,2.38110160827637,0.4,0.0,58.7990989685059,6.0,0.875431835651398,0.0
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,19.0,1.06904494762421,0.0,1.06664621829987,26.0,0.0,0.0,106.998,7.35599994659424,15.0383167266846,0.0,0.504337310791016,0.0,0.0,0.0,0.0,14.0,0.366188198328018,7.58184146881104,0.599798440933228,2.0,0.0,0.0,0.262632638216019,0.0,2.0,0.0,19.0,0.0,15.9979372024536,1.03025674819946,9.01786708831787,1.02661406993866,0.0,-0.316324681043625,0.0,2.0,0.912182211875916,0.0,0.473684221506119,52.6,114.712501525879,2.0,11.8900003433228,0.0,-224.986953735352,4.45367765426636,0.128126159310341,12.0,1.28965997695923,19.6231098175049,-21.9763584136963,0.419134527444839,26.0,0.0,12.5656108856201,0.0,9.48250579833984,3839.0400390625,6.8658275604248,106.0,16.182544708252,4.40548419952393,720.0,550.461364746094,0.0,12.4563493728638,3.22417974472046,1079.62622070312,0.0,0.0,2.0799458026886,0.168879434466362,29.0,0.0,51.6626930236816,18.8753852844238,1.09640455245972,0.0,0.899999976158142,0.0,18.0,0.0,0.0,0.526099443435669,5.24043655395508,-2.28920006752014,0.0,6.06600000000001,0.0,0.0,2.0,76.3037567138672,2.0,0.0,0.0,0.0,6.0,0.0,2351.0,26.0,0.0,-149.65544128418,18.3673469387755,0.0,-14.6181001663208,26.0,0.0,15.7526753864447,0.0,0.0,18.3673477172852,81.7543106079102,0.0,0.0,15.7526750564575,17.6871891021729,10.8788709640503,69.9333038330078,0.0,0.0,5.70043992996216,0.326952368021011,0.122906677424908,3.0,7.40613651275635,0.0,0.82754510641098,5.05840015411377,29.0978755950928,1.62307369709015,2.90082335472107,26.9925518035889,2.0,0.0283766184002161,1.89997231960297,0.0,31.5414905548096,1.80209517478943,25.0,1.04085147380829,0.0,32.3209190368652,583.419555664062,0.500584125518799,1.96531772613525,0.427991777658463,31.3209190368652,1303.87524414062,0.0,8.03979301452637,2.02986979484558,0.13330814242363,1337.68701171875,0.0,0.0,0.98559856414795,2.24943399429321,0.877093315124512,1472.62731933594,0.0,0.0,0.0,4.0,1475.82543945312,68.0,0.0,52.5999984741211,106.0,178.733978271484,0.0,4.0,435.748901367188,1392.97229003906,3.44000005722046,0.142857149243355,0.0,0.0,0.0,1304.61315917969,69.0208587646484,0.0,0.536209285259247,0.0,40.8517456054688,0.172454908490181,0.0,0.0,-0.334569275379181,0.0,0.0,-0.338237792253494,0.0,0.894692957401276,0.0,0.124197535216808,-0.0330385193228722,0.0,-0.0349373295903206,0.0,4.0,0.0354279801249504,14.0,0.0,0.0,25.0,0.700124323368073,4.0,0.0,0.0,366.152557373047,718.139221191406,25.0,12.5554132461548,328.237991333008,0.160772353410721,7.0,0.0,4.91681337356567,0.0,0.0,0.76,0.0,92.5029983520508,19.0,2.53966236114502,0.142857149243355
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,6.0,0.0,0.0,9.1254653930664,3.0,0.0,0.0,60.314,3.16300010681152,6.48403644561768,0.0,0.422274947166443,5.0,0.0,0.0,0.0,0.0,0.151979625225067,3.86552453041077,5.79693746566772,0.0,0.0,0.0,0.213407382369041,6.0,0.0,0.0,1.0,0.0,34.9729766845703,2.38675689697266,11.2744207382202,3.18857359886169,6.0,-0.192789793014526,0.0,2.0,4.06783056259155,0.0,0.333333343267441,45.82,381.776824951172,0.0,11.9985628128052,6.0,-336.880310058594,4.28521871566772,0.197120174765587,0.0,1.08291602134705,11.0414514541626,-48.1077346801758,0.508661389350891,14.0,0.0,6.37478542327881,0.0,6.11695098876953,14.0799999237061,5.3014235496521,70.0,0.0,3.83057880401611,128.0,67.5440444946289,0.0,0.0,2.21158576011658,59.600944519043,0.0,0.0,1.1485595703125,0.0132972160354257,25.0,0.0,3.35599994659424,7.64355134963989,0.42459636926651,6.0,0.5,0.0,5.0,1.0,0.0,0.801852881908417,13.5048904418945,3.67490005493164,0.0,5.385,0.0,0.0,0.0,171.540283203125,0.0,0.394132077693939,0.0,0.0,0.0,0.0,268.0,12.0714285714286,0.0,-151.36735534668,4.24489795918367,0.0,-21.6158084869385,12.0714282989502,0.0,2.02040816326531,6.0,0.015625,4.24489784240723,0.0,0.0,0.0955731347203255,2.02040815353394,9.93317699432373,4.92348861694336,24.1639995574951,0.0,0.0,4.80735492706299,0.390542566776276,0.0,9.0,4.0654501914978,0.0,0.150324746966362,3.62600493431091,54.4726943969727,0.13264673948288,2.02002215385437,25.0318050384521,0.0,0.0170113425701857,1.01001107692719,0.0,42.2883987426758,3.83057880401611,14.0,0.458130538463593,0.0,81.9136734008789,449.320861816406,0.0,6.0276346206665,0.13349212706089,78.7167434692383,1083.04675292969,0.0,0.0,8.44773578643799,0.203607723116875,1269.25231933594,0.0,0.0,1.4066948890686,0.0,1.0,1798.45141601562,0.0,0.0,0.0,2.0,1833.33618164062,14.0,0.683855593204498,34.1399993896484,70.0,17.6682624816895,0.0,0.0,-314.232788085938,1116.6455078125,1.24000000953674,0.0,0.0,0.0,0.0,396.481262207031,10.3402547836304,0.0,0.229722589254379,0.0,55.7512855529785,0.849675238132477,0.0,0.0,0.0272514652460814,0.0,1.0,-0.749754428863525,0.0,0.488642752170563,0.0370370373129845,-0.0752719342708588,-0.107067659497261,0.206568524241447,-0.122439339756966,0.0,0.0,-0.0322349928319454,0.0,0.0,0.0,14.0,1.10134840011597,0.0,0.0,0.0,30.348949432373,26.7799472808838,14.0,3.43440723419189,295.33599281311,0.143447697162628,0.0,0.0,2.53229212760925,5.0,0.0,0.0714285714285714,0.0,30.9638004302979,1.0,0.0862196311354637,0.5
-InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,13.0,0.5,0.0,4.70796251296997,5.0,1.0,0.0,83.3915,2.98200011253357,20.7053966522217,0.0,0.423054158687592,0.0,0.0,0.0,0.0,0.0,0.470694035291672,17.3735618591309,6.70831060409546,0.0,0.0,0.0,0.280914157629013,12.0,0.0,2.0,4.0,0.0,31.9720726013184,1.13754570484161,11.4692869186401,1.55003809928894,12.0,-0.325779736042023,0.0,0.0,1.71054637432098,0.0,0.461538463830948,95.8,234.86946105957,1.0,11.8500003814697,12.0,-430.859527587891,4.54599714279175,0.379312813282013,0.0,1.44980549812317,14.6564893722534,-35.0060539245605,0.556057214736938,21.0,0.0,10.2415151596069,0.0,9.02552795410156,1024.06005859375,7.34465789794922,108.0,9.22886180877686,6.01191520690918,442.0,377.735198974609,0.0,12.3759098052979,4.795569896698,692.941528320312,3.0,0.0,3.18878483772278,0.0397075675427914,28.0,0.0,23.2341041564941,30.5089435577393,2.48748064041138,4.0,0.857142865657806,0.0,12.0,0.0,0.0,0.657960414886475,4.39489316940308,2.09640002250671,0.0,3.906,0.0,0.0,1.0,143.882125854492,0.0,0.020833333954215,0.0,0.0,0.0,0.0,1035.0,15.8790170132325,0.0,-263.946533203125,7.51300728407908,0.0360843911767006,-21.4448699951172,15.8790168762207,1.0,4.2603550295858,16.0,0.113935373723507,7.51300716400146,121.238708496094,8.0,0.153978303074837,4.26035499572754,12.2235727310181,7.26859760284424,44.2058944702148,0.0,0.0,5.39231729507446,0.121208682656288,0.197906941175461,8.0,5.57644748687744,0.0,0.616605162620544,3.97399973869324,29.7566547393799,1.13113987445831,2.89336085319519,28.3329582214355,1.0,0.0498020127415657,2.03223919868469,0.0,41.305248260498,2.47339200973511,23.0,1.24576437473297,1.0,37.171085357666,491.365936279297,0.0,3.8482882976532,0.816305100917816,32.3316383361816,1506.81665039062,1.5,0.811975300312042,4.91855812072754,0.153090953826904,1748.44152832031,0.0,0.0,1.23438096046448,1.12478840351105,0.802093088626862,2365.98657226562,0.0,0.0,0.0,5.0,2143.92236328125,36.0,0.0833333358168602,,108.0,116.502433776855,0.0,5.0,142.86572265625,1800.95959472656,2.45000004768372,0.0,0.0,0.0,0.0,1123.80102539062,59.9491958618164,0.0,0.412265479564667,2.0,65.5149993896484,0.383394837379456,0.096225045621395,0.0,-0.400818735361099,2.0,0.0,-0.70332396030426,0.0,0.831657648086548,0.374227613210678,0.360644429922104,-0.0571429766714573,0.487523853778839,-0.303841650485992,0.0,1.0,0.231905117630959,0.0,1.0,0.0,23.0,1.09770691394806,5.0,1.0,0.0,231.402328491211,424.499206542969,23.0,18.689920425415,286.250995635986,0.177508667111397,0.0,0.0,2.50967383384705,0.0,0.0,0.173913043478261,0.0,91.6961975097656,4.0,0.822160959243774,0.0
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,7.0,0.0,0.0,1.5,5.0,0.0,2.02581882476807,68.999,3.40700006484985,8.75521564483643,0.0,0.424655705690384,5.0,0.0,2.0,0.0,2.0,0.332411736249924,5.78126525878906,8.9568862915039,0.0,0.0,1.0,0.270444065332413,6.0,1.0,0.0,3.0,0.0,34.9729766845703,1.85770428180695,11.6128044128418,3.40512537956238,6.0,-0.363728672266006,0.0,0.0,4.19068765640259,0.0,0.428571432828903,12.53,340.024505615234,0.0,11.9985313415527,5.0,-359.769470214844,6.57702541351318,0.245241835713387,1.0,1.27563619613647,11.9746913909912,-45.553337097168,0.518568754196167,16.0,0.0,7.30707883834839,0.0,8.21418285369873,336.059997558594,4.56915760040283,88.0,3.5395290851593,4.23251533508301,187.0,158.170318603516,0.0,7.58543252944946,3.02530527114868,167.35514831543,0.0,4.30178546905518,1.53140902519226,0.133929297327995,21.0,0.0,11.6684494018555,9.7846326828003,0.905484139919281,3.0,0.75,0.0,6.0,0.0,0.0,2.92533493041992,8.514723777771,2.91799998283386,0.56646341085434,4.9792,0.0,0.0,1.0,169.398452758789,0.0,0.0897791907191277,0.0,0.144337564706802,2.0,0.0170103460550308,422.0,12.4567474048443,0.174230858683586,-179.235290527344,4.03292181069959,0.0,-22.6944370269775,12.4567470550537,0.0,2.65140478668054,6.0,0.239314198493958,4.03292179107666,26.0581607818604,3.0,0.358774691820145,3.02972650527954,11.7239799499512,6.37024402618408,33.9695510864258,0.0,0.0,5.0,0.20574826002121,0.0523051619529724,6.0,7.12198448181152,0.0,0.317486882209778,3.06044721603394,55.3382377624512,0.335923075675964,2.68509030342102,27.4228706359863,0.0,0.0196401719003916,1.65385806560516,0.0,61.4646072387695,2.71907210350037,17.0,0.713439524173737,0.0,35.6584358215332,472.136688232422,0.0,5.12033081054688,0.465789467096329,59.6902694702148,1275.19543457031,0.0,0.0,7.11767816543579,0.255542010068893,1500.52685546875,0.0,0.0,2.89213728904724,0.0,0.947694838047028,1943.4736328125,0.45561546087265,0.0,0.0,1.0,1755.93395996094,23.0,0.216506347060204,,88.0,40.2721405029297,0.0,1.0,-181.854187011719,1671.271484375,1.89999997615814,0.0,0.0510310381650925,0.25,0.0,527.124633789062,19.3054447174072,0.321114271879196,0.352139979600906,0.0,55.3379707336426,0.682513117790222,0.0,0.5,-0.152213901281357,0.0,0.0,-0.722146093845367,0.0,0.756635546684265,0.451057553291321,0.0288239698857069,-0.0914367958903313,0.719786286354065,-0.0950807183980942,0.0,0.0,0.0345759019255638,0.0,0.0,0.0,17.0,0.0,1.0,1.0,0.0,78.7996368408203,83.3754653930664,17.0,4.87465333938599,313.373991966248,0.343726724386215,2.0,0.0,1.80137038230896,5.0,0.0,0.176470588235294,0.0,71.6529998779297,3.0,1.17257976531982,0.0
-InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,10.0,1.0,0.0,1.89484846591949,10.0,0.0,0.0,81.0922,2.33400011062622,16.7188243865967,0.0,0.333841025829315,0.0,0.0,0.0,0.0,1.0,0.472279101610184,11.4865694046021,1.36883163452148,0.0,0.0,1.0,0.393017053604126,6.0,0.0,1.0,7.0,0.0,31.9726791381836,1.48969662189484,10.6981039047241,2.05764985084534,6.0,-0.293629437685013,0.0,1.0,1.73209011554718,0.0,0.5,82.67,153.299697875977,1.0,11.9984483718872,5.0,-223.751327514648,4.04144954681396,0.265283048152924,1.0,1.31367003917694,14.4662551879883,-16.9054985046387,0.50754988193512,19.0,0.0,8.8979959487915,0.0,8.18744468688965,1339.06005859375,5.51601457595825,90.0,1.93097877502441,4.93580198287964,289.0,469.733612060547,0.0,6.11400985717773,2.7502920627594,685.608154296875,1.0,0.0,2.05519866943359,0.109349355101585,26.0,0.0,39.260555267334,19.2492618560791,1.06612694263458,3.0,1.0,0.0,9.0,0.0,0.0,0.891286194324493,1.99261450767517,1.41159999370575,0.0228331927210093,4.2383,0.0,0.0,2.0,95.5108108520508,0.0,0.102062076330185,0.0,0.0,5.0,0.0,738.0,17.0526315789474,0.0,-139.404525756836,7.69526627218935,0.0,-10.5326881408691,17.0526313781738,1.0,5.47919143876338,6.0,0.0240562614053488,7.69526624679565,42.621898651123,3.0,0.0633399710059166,5.47919130325317,13.1371536254883,7.87600564956665,47.5854454040527,0.0,0.0,5.24792766571045,0.203606590628624,0.0684103071689606,11.0,5.69394445419312,0.0,0.753946244716644,3.67634153366089,33.4615631103516,1.10043585300446,2.59409713745117,32.4831008911133,0.0,0.0308960415422916,1.21840238571167,0.0,39.388542175293,2.866854429245,19.0,0.812628924846649,0.0,42.2247505187988,580.411376953125,1.52452218532562,5.26436519622803,0.385160058736801,36.9753074645996,1049.50805664062,0.0,4.24505424499512,5.40619039535522,0.269239515066147,1150.36511230469,0.0,0.0,1.9415180683136,4.96909332275391,0.931589722633362,1488.306640625,0.176776692271233,0.0,0.0,5.0,1451.59204101562,41.0,0.117851130664349,82.6699981689453,90.0,154.526947021484,1.0,5.0,316.433929443359,1271.87658691406,2.23000001907349,0.5,0.0,0.0,0.0,909.359497070312,66.3239517211914,0.0,0.444013297557831,1.0,36.1547622680664,0.246053770184517,0.0,0.0,-0.440693289041519,1.0,0.0,-0.35913223028183,0.0,0.899921596050262,0.0680413842201233,0.405420958995819,-0.0271341800689697,0.164266422390938,-0.176020309329033,0.0,5.0,-0.0648840069770813,0.0,0.0,0.0,19.0,0.82070130109787,3.0,0.0,0.0,292.65966796875,427.156707763672,19.0,11.9929313659668,281.187996864319,0.201108053326607,2.0,0.0,3.4040629863739,0.0,0.0,0.368421052631579,0.0,84.7276992797852,7.0,1.82819271087646,0.0
-InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,18.0,0.534522473812103,0.0,10.8246412277222,11.0,0.0,1.68768727779388,126.1067,4.08099985122681,27.4238739013672,0.0,0.414923638105392,4.0,0.0,1.0,0.0,0.0,0.351120263338089,21.5614242553711,1.15935397148132,0.0,0.0,2.0,0.416802883148193,18.0,1.0,1.0,10.0,1.0,34.9688529968262,1.99712836742401,10.64892578125,2.18428802490234,18.0,-0.31006520986557,0.0,1.0,2.40214872360229,0.0,0.5,71.35,397.199523925781,3.0,11.8500003814697,16.0,-1070.30920410156,3.64231467247009,0.339671194553375,2.0,1.23015093803406,25.5872116088867,-57.7568664550781,0.464107036590576,35.0,0.0,16.5787372589111,0.0,15.6707019805908,2291.09008789062,11.8141860961914,178.0,14.5121641159058,9.32054233551025,1011.0,406.311828613281,0.0,24.5746726989746,7.36962747573853,1094.86352539062,1.0,1.45966744422913,4.78556680679321,0.0636836588382721,54.0,0.0,34.1895523071289,23.7897052764893,3.23324394226074,6.0,1.0,0.0,17.0,0.0,3.0,1.20931839942932,12.7677583694458,3.5731999874115,0.0134987309575081,7.39568000000001,0.0,1.0,2.0,319.154327392578,1.0,0.199823915958405,0.0,0.0,3.0,0.00449957698583603,4160.0,29.554419284149,0.0,-860.005554199219,13.6930473372781,0.0,-46.4082984924316,29.5544185638428,0.0,8.77198286722096,18.0,0.0839090570807457,13.6930475234985,99.471092224121,12.0,0.0918058082461357,8.77198314666748,19.5999984741211,11.022518157959,68.8864440917969,0.0,0.0,6.12928295135498,0.150088101625443,0.123795501887798,13.0,8.39924049377441,0.0,0.505670309066772,5.33173513412476,50.2622680664062,1.36259865760803,3.43300366401672,42.8561096191406,1.0,0.0296071786433458,2.23324537277222,1.0,66.4170913696289,5.99612665176392,37.0,1.20035684108734,0.0,69.3166122436523,704.040283203125,0.5,8.18830871582031,0.622400879859924,66.4940414428711,2124.35913085938,0.0,3.13917946815491,10.7099618911743,0.154644533991814,2447.35620117188,0.0,0.0,3.35943198204041,4.68361234664917,0.876204490661621,3305.8134765625,0.288675129413605,0.25,0.0,5.0,3428.24951171875,57.0,0.866504967212677,71.3499984741211,178.0,316.007080078125,0.0,5.0,9.11229610443115,3203.98608398438,3.32999992370605,0.200000002980232,0.144337564706802,0.0,0.0,2165.17260742188,133.591171264648,0.0,0.858286559581757,1.0,81.5465698242188,0.494329690933228,0.0,0.0,-0.442383587360382,1.0,0.0,-1.33203983306885,0.0,0.861746847629547,0.253436774015427,-0.0672165527939796,-0.0718805864453316,0.329381465911865,0.291839957237244,0.0,2.0,-0.322464466094971,2.0,0.0,0.0,37.0,0.0,4.0,0.0,0.0,326.476165771484,879.735229492188,37.0,19.1152973175049,480.743987083435,0.114997953176498,4.0,0.0,4.11599731445312,1.0,0.16666667163372,0.27027027027027,0.0,137.883895874023,10.0,1.74645280838013,0.0
-InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,15.0,0.577350258827209,0.0,5.31624794006348,4.0,0.0,2.38249540328979,97.944,4.75299978256226,20.1513710021973,0.0,0.50957715511322,0.0,,1.0,0.0,4.0,0.48149761557579,15.1946563720703,4.53708791732788,0.0,0.0,2.0,0.265828967094421,6.0,3.0,0.0,7.0,0.0,15.9969310760498,2.52641367912292,9.87163734436035,2.84829187393188,6.0,-0.376771479845047,1.0,,3.06349778175354,0.0,0.466666668653488,39.44,218.379409790039,4.0,11.8900003433228,6.0,-373.836791992188,4.99054670333862,0.315519422292709,3.0,1.48608195781708,18.0267333984375,-25.9425220489502,0.495007216930389,25.0,0.0,11.8750476837158,,11.4226684570312,2649.03002929688,8.3823709487915,132.0,11.5209045410156,6.8114652633667,622.0,510.597595214844,0.0,15.2958040237427,5.10267877578735,874.075866699219,0.0,1.40460789203644,2.94622039794922,0.0668910592794418,31.0,,37.5862083435059,20.6699237823486,1.96376800537109,1.0,0.875,,14.0,0.0,,1.86685609817505,9.87279224395752,3.1421000957489,0.16666667163372,5.152,,0.0,,159.193557739258,1.0,0.193447262048721,0.0,0.16666667163372,6.0,0.096225045621395,1786.0,19.7530864197531,0.512891709804535,-272.518432617188,8.34714003944773,0.475270658731461,-18.9115028381348,19.7530860900879,,4.6464,11.0,0.640454173088074,8.34714031219482,54.4375839233398,5.0,0.656903982162476,5.04166650772095,15.8266744613647,9.34814643859863,61.1297912597656,0.0,0.0,5.64385604858398,0.179083034396172,0.0746766850352287,6.0,8.44567012786865,0.0,0.700430333614349,5.44218969345093,27.3234062194824,1.19904446601868,3.73289752006531,28.6604595184326,2.0,0.0283547006547451,2.50396299362183,0.0,38.7670211791992,3.77821469306946,27.0,1.29267776012421,0.0,33.988826751709,674.539428710938,1.62865054607391,5.55375480651855,0.730247676372528,35.0953903198242,1549.29528808594,0.0,4.50471115112305,6.86221694946289,0.155232846736908,1802.11047363281,0.0,0.0,2.38108277320862,6.24484920501709,0.92532330751419,2282.83447265625,0.16666667163372,2.0,0.0,2.0,1956.80554199219,55.0,0.282117545604706,39.439998626709,132.0,174.244689941406,,3.0,292.218200683594,1857.62939453125,3.54999995231628,0.25,0.136082768440247,0.16666667163372,0.0,1247.91259765625,80.1800155639648,0.547409534454346,0.443552732467651,0.0,46.6124458312988,0.299569666385651,0.614044845104218,0.0,-0.235689505934715,0.0,0.0,-0.512823879718781,1.0,0.85044813156128,1.20906007289886,0.0590870305895805,-0.0355875752866268,1.42517483234406,-0.121481396257877,0.0,4.0,0.134320378303528,3.0,0.0,,27.0,0.351494193077087,3.0,1.0,0.0,372.213897705078,637.181213378906,27.0,15.0678987503052,312.238991737366,0.220047265291214,3.0,0.0,3.60876870155334,,0.0,0.259259259259259,0.0,103.717498779297,7.0,1.34794652462006,0.0
-InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,13.0,0.471404522657394,0.0,4.70796251296997,5.0,1.0,0.0,84.078,0.953000009059906,20.4048957824707,0.0,0.455917775630951,0.0,0.0,0.0,0.0,0.0,0.399564385414124,17.176586151123,4.58824920654297,0.0,0.0,0.0,0.280920445919037,12.0,0.0,2.0,4.0,0.0,31.9720726013184,1.26727521419525,12.0092868804932,1.64169728755951,12.0,-0.325787425041199,0.0,1.0,1.8169618844986,0.0,0.461538463830948,106.78,233.157180786133,1.0,11.8500003814697,12.0,-462.298187255859,4.54810667037964,0.381340622901917,0.0,1.37945401668549,15.5267333984375,-37.7795181274414,0.523971915245056,22.0,0.0,10.6690349578857,0.0,9.43705081939697,1059.06994628906,8.02217483520508,114.0,9.22886180877686,6.36507511138916,461.0,429.621643066406,0.0,12.3759098052979,5.01712369918823,851.842895507812,3.0,0.0,3.36748886108398,0.0557655803859234,32.0,0.0,25.3321056365967,31.6587009429932,2.63830661773682,4.0,0.857142865657806,0.0,12.0,0.0,0.0,0.62724781036377,0.969437181949615,0.984600007534027,0.0,3.7872,0.0,0.0,1.0,154.531646728516,0.0,0.0798326954245567,0.0,0.0,0.0,0.0,1138.0,16.84375,0.0,-306.401428222656,7.71349862258953,0.0360843911767006,-25.0394630432129,16.84375,0.0,4.11032990805841,16.0,0.113935373723507,7.71349859237671,126.875633239746,8.0,0.133903786540031,4.11033010482788,12.2741861343384,7.26495885848999,45.0078964233398,0.0,0.0,5.45943164825439,0.102446913719177,0.191429823637009,16.0,5.42807340621948,0.0,0.648212671279907,3.94584107398987,31.5311241149902,1.28525972366333,2.73677349090576,31.8893566131592,1.0,0.0477666147053242,1.86054420471191,0.0,43.9694328308105,3.20671892166138,24.0,1.09915542602539,1.0,42.4994506835938,535.903198242188,0.0,4.80364608764648,0.714479506015778,37.6600074768066,1641.39990234375,1.5,0.811975300312042,6.30893564224243,0.141639798879623,1923.25390625,0.0,0.0,1.35191607475281,1.12478840351105,0.808570146560669,2661.39819335938,0.0,0.0,0.0,5.0,2538.46484375,37.0,0.27578341960907,,114.0,119.092292785645,0.0,5.0,196.464447021484,2149.54321289062,2.33999991416931,0.0,0.0,0.0,0.0,1314.14111328125,57.8300018310547,0.0,0.479863971471786,2.0,69.4382171630859,0.351787328720093,0.096225045621395,0.0,-0.40420737862587,2.0,0.0,-0.69751501083374,0.0,0.930250704288483,0.374227613210678,0.343611121177673,-0.0570016987621784,0.465451836585999,-0.302956193685532,0.0,1.0,0.202382758259773,0.0,1.0,1.0,24.0,1.22050034999847,6.0,1.0,0.0,284.744110107422,564.583435058594,24.0,20.9827156066895,302.249995231628,0.164231076836586,0.0,0.0,2.09041857719421,0.0,0.0,0.166666666666667,0.0,93.0679016113281,4.0,1.13789081573486,0.111111111938953
-InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,9.0,0.0,0.0,2.00414514541626,4.0,1.0,0.0,56.8903,0.728999972343445,12.2278537750244,0.0,0.441689103841782,1.0,0.0,0.0,0.0,1.0,0.278532713651657,10.3651828765869,9.02290630340576,0.0,0.0,1.0,0.183287546038628,6.0,0.0,0.0,3.0,0.0,34.9693794250488,0.527670443058014,9.03207206726074,0.615215361118317,6.0,-0.348469316959381,0.0,1.0,0.546553790569305,0.0,0.444444447755814,49.66,194.98356628418,0.0,11.9985313415527,6.0,-234.793060302734,4.72566652297974,0.385752379894257,0.0,1.26294684410095,10.5520420074463,-39.2182579040527,0.542725086212158,14.0,0.0,6.63022899627686,0.0,5.7958869934082,394.040008544922,4.14483785629272,64.0,4.25141477584839,2.99296975135803,186.0,266.801116943359,0.0,9.17985534667969,2.11055469512939,321.273498535156,1.0,0.0,1.26173257827759,0.0368592068552971,17.0,0.0,13.630069732666,18.8389186859131,0.908465802669525,2.0,0.800000011920929,0.0,8.0,0.0,0.0,0.330037713050842,0.937023997306824,0.967999994754791,0.0,2.716,0.0,0.0,0.0,90.0404281616211,1.0,0.0240562614053488,0.0,0.0,2.0,0.0,336.0,12.0714285714286,0.0,-108.423843383789,5.77777777777778,0.0,-18.1103916168213,12.0714282989502,0.0,3.96,6.0,0.0277777779847383,5.77777767181396,98.1453170776367,4.0,0.0263114888221025,3.96000003814697,8.45307636260986,4.60164880752563,29.1519298553467,0.0,0.0,4.80735492706299,0.115470960736275,0.212534800171852,11.0,3.02995920181274,0.0,0.577760875225067,1.84429216384888,23.6216793060303,0.695721387863159,1.14014768600464,16.9482917785645,2.0,0.0407958924770355,0.666793763637543,0.0,22.0000343322754,1.73148417472839,14.0,0.308752596378326,1.0,23.2123699188232,363.639373779297,0.0,2.31310272216797,0.190750971436501,19.3980274200439,737.130737304688,0.0,0.995267927646637,2.45899152755737,0.182179838418961,803.393310546875,0.0,0.0,1.01474142074585,1.19389832019806,0.787465214729309,1004.70336914062,0.0,0.0,0.0,3.0,920.323181152344,24.0,0.117851130664349,49.6599998474121,64.0,38.7673988342285,0.0,3.0,71.8175582885742,690.297912597656,2.11999988555908,0.0,0.0,0.0,0.0,556.066528320312,19.9433097839355,0.0,0.319087892770767,1.0,58.0571784973145,0.422239124774933,0.0,0.0,-0.115065261721611,1.0,0.0,-0.508446991443634,0.0,0.901683270931244,0.0833333358168602,-0.0744911357760429,-0.0849275812506676,0.107038088142872,0.0461551249027252,0.0,1.0,0.00142530095763505,0.0,1.0,0.0,14.0,2.24481654167175,3.0,0.0,0.0,123.204681396484,148.359176635742,14.0,8.69952487945557,201.567995071411,0.289340764284134,2.0,0.0,1.41196203231812,1.0,0.0,0.214285714285714,0.0,58.4878005981445,3.0,0.450709015130997,0.125
-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%29,8.0,0.0,0.0,2.40685200691223,6.0,1.0,0.0,59.8728,2.31599998474121,8.41618251800537,0.0,0.486763954162598,2.0,,0.0,0.0,0.0,0.447188794612885,5.33284187316895,10.342456817627,0.0,0.0,0.0,0.217925652861595,6.0,0.0,0.0,2.0,0.0,34.970157623291,1.16583096981049,9.75429916381836,0.832568526268005,6.0,-0.33541065454483,0.0,,0.961604595184326,0.0,0.5,35.83,242.417892456055,0.0,11.9985370635986,6.0,-275.79541015625,5.32272577285767,0.225231111049652,0.0,1.46317374706268,10.7151784896851,-34.0729293823242,0.529220938682556,14.0,,6.50290775299072,,6.09064865112305,394.049987792969,4.54996919631958,66.0,1.65096366405487,2.67107915878296,170.0,232.532730102539,0.0,6.4474196434021,2.12895488739014,264.549224853516,1.0,0.0,1.23252642154694,0.139954045414925,18.0,,15.0720701217651,16.9758396148682,0.735593199729919,3.0,1.0,,7.0,0.0,,0.670190572738647,3.32734084129333,1.82410001754761,0.0,3.1005,,0.0,,115.136528015137,0.0,0.151864215731621,1.0,0.0,0.0,0.0,321.0,12.0714285714286,0.0,-130.989196777344,5.18559556786704,0.0,-16.1829605102539,12.0714282989502,,3.59183673469388,6.0,0.0240562614053488,5.18559551239014,77.5330047607422,3.0,0.0653127580881119,3.59183669090271,9.34147834777832,4.66078186035156,29.869930267334,0.0,,4.80735492706299,0.226404473185539,0.163244336843491,10.0,3.71904253959656,0.0,0.489593505859375,2.27131295204163,30.9199523925781,0.557003617286682,1.06239056587219,19.0664920806885,1.0,0.0357423238456249,0.713097870349884,0.0,28.6062393188477,2.66405010223389,14.0,0.335849225521088,,35.3469047546387,397.417633056641,0.5,2.31010174751282,0.168016538023949,19.508487701416,851.107299804688,0.0,1.12924325466156,3.23732423782349,0.19381158053875,937.197570800781,1.0,0.5,1.24456429481506,1.8685519695282,0.836755633354187,1199.36389160156,0.0,0.0,0.0,3.0,1064.66394042969,24.0,0.402368932962418,35.8300018310547,66.0,39.0725936889648,,3.0,-9.88515186309814,714.386352539062,1.89999997615814,0.0,0.0,0.0,0.0,540.344604492188,18.6873683929443,0.0,0.263285994529724,1.0,51.048770904541,0.510406494140625,0.0,0.0,-0.211180791258812,1.0,0.0,-0.580682277679443,0.0,0.942065834999084,0.0680413842201233,0.164931923151016,-0.0717399418354034,0.184195280075073,-0.107838593423367,0.0,2.0,0.0185884088277817,0.0,1.0,,14.0,4.28322172164917,3.0,0.0,0.0,110.441566467285,125.647811889648,14.0,8.06268501281738,223.017994880676,0.294774770736694,0.0,0.0,1.90546131134033,,0.0,0.142857142857143,0.0,62.086799621582,2.0,1.17787873744965,0.0
-InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,9.0,0.0,0.0,3.92513632774353,0.0,0.0,0.0,68.4687,1.06400001049042,13.6450424194336,0.0,0.541931927204132,0.0,0.0,0.0,0.0,1.0,0.204256623983383,8.83977031707764,1.9373300075531,0.0,0.0,0.0,0.20568610727787,12.0,1.0,1.0,3.0,0.0,14.0050954818726,0.669819056987762,9.13933944702148,0.824690282344818,12.0,-0.226934418082237,0.0,0.0,0.910865664482117,0.0,0.444444447755814,37.81,162.170806884766,1.0,11.8999996185303,9.0,-173.698425292969,6.18343353271484,0.235878139734268,2.0,1.26274228096008,11.6649255752563,-13.2492046356201,0.51655375957489,17.0,0.0,8.30966281890869,0.0,7.51555156707764,884.030029296875,5.46831512451172,90.0,7.41127014160156,4.745689868927,271.0,361.659393310547,0.0,11.4511032104492,3.59728169441223,387.367279052734,1.0,0.0,2.31022477149963,0.0222433023154736,22.0,0.0,19.6981048583984,17.7726383209229,1.42558884620667,4.0,0.800000011920929,0.0,8.0,0.0,0.0,0.481305956840515,0.141300812363625,0.375900000333786,0.0,3.406,0.0,0.0,0.0,84.9499664306641,0.0,0.0372678004205227,0.0,0.288675129413605,1.0,0.0,539.0,12.0554016620499,0.144337564706802,-90.9884796142578,5.32544378698225,0.0,-6.94033336639404,12.055401802063,0.0,2.87970615243343,12.0,0.120450302958488,5.32544374465942,41.9111709594727,6.0,0.174161031842232,3.26326751708984,9.85009288787842,5.98763275146484,37.94189453125,0.0,0.0,5.08746290206909,0.329919159412384,0.0800090730190277,13.0,4.52309703826904,0.0,0.690413415431976,2.61090803146362,18.079963684082,0.739490151405334,1.80428862571716,19.9971122741699,0.0,0.0339282415807247,1.12569379806519,0.0,25.077075958252,1.75726759433746,19.0,0.595653831958771,0.0,23.6618518829346,481.919036865234,0.0,2.83969283103943,0.28460219502449,20.6618518829346,1016.17602539062,1.5,1.48600459098816,3.72367429733276,0.191964387893677,1175.66589355469,0.0,0.0,1.03025674819946,1.76976454257965,0.91999089717865,1441.07727050781,0.0,0.0,0.0,3.0,1378.85009765625,32.0,0.0833333358168602,,90.0,69.5669479370117,0.0,2.0,199.488586425781,1154.00244140625,2.67000007629395,0.0,0.0,0.288675129413605,0.0,561.065673828125,43.8438339233398,0.16666667163372,0.181324198842049,1.0,31.021842956543,0.309586614370346,0.0,0.0,-0.151614397764206,1.0,0.0,-0.331592977046967,0.0,0.689618349075317,0.306186228990555,0.118533045053482,-0.0252929367125034,0.536210417747498,-0.0335477255284786,0.0,1.0,-0.0346460863947868,0.0,0.0,0.0,19.0,1.51529228687286,3.0,1.0,2.0,189.448120117188,202.914672851562,19.0,9.30984497070312,210.174995422363,0.211505696177483,0.0,0.0,4.50176095962524,0.0,0.0,0.157894736842105,0.0,72.0883026123047,3.0,0.303510785102844,0.0
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,8.0,0.25,0.0,3.30192732810974,9.0,0.0,0.0,75.256,2.18099999427795,11.3999643325806,0.0,0.429536134004593,1.0,0.0,0.0,0.0,4.0,0.351166546344757,6.63873767852783,2.61636853218079,0.0,0.0,2.0,0.229808181524277,6.0,0.0,0.0,7.0,0.0,34.9688529968262,1.05579257011414,11.15553855896,1.60421061515808,6.0,-0.364863455295563,0.0,1.0,1.97361660003662,0.0,0.5,29.54,173.417755126953,0.0,11.8900003433228,4.0,-243.083343505859,4.96026372909546,0.186760440468788,1.0,1.23648238182068,13.5436058044434,-24.803165435791,0.455779671669006,18.0,0.0,8.65059566497803,0.0,6.84548091888428,1138.0400390625,5.72040605545044,82.0,5.81049728393555,4.39829254150391,220.0,344.588745117188,0.0,10.6467142105103,3.44876575469971,483.017333984375,0.0,0.0,2.08665728569031,0.152522593736649,27.0,0.0,27.1381397247314,14.9482316970825,1.09568989276886,3.0,1.0,0.0,7.0,0.0,0.0,0.445908010005951,2.64420127868652,1.62609994411469,0.0,3.1232,0.0,0.0,1.0,89.8315200805664,1.0,0.0976826399564743,0.0,0.0,5.0,0.0,585.0,16.0555555555556,0.0,-125.918746948242,8.22684310018904,0.0,-12.8481998443604,16.0555553436279,0.0,4.26666666666667,6.0,0.0240562614053488,8.22684288024902,36.2535934448242,3.0,0.0518248938024044,4.26666688919067,11.9580812454224,6.71203660964966,42.8598594665527,0.0,0.0,5.16992521286011,0.265130162239075,0.0699867606163025,9.0,4.28075504302979,0.0,0.665220856666565,3.04065036773682,27.6216793060303,0.93245416879654,2.05148530006409,21.446569442749,1.0,0.0288572274148464,1.33353197574615,0.0,27.2214088439941,2.42945027351379,18.0,0.709822356700897,0.0,34.5335540771484,481.752899169922,0.458566069602966,4.09444189071655,0.34363466501236,34.8369598388672,1147.6552734375,0.0,5.12924671173096,6.00496006011963,0.163890078663826,1290.78405761719,1.0,0.0,0.885265052318573,3.5051908493042,0.930013239383698,1707.10131835938,0.0,0.0,0.0,3.0,1881.43640136719,38.0,0.275708943605423,29.5400009155273,82.0,83.1526107788086,0.0,3.0,171.170974731445,1727.98400878906,2.55999994277954,0.0,0.0,0.0,0.0,726.100646972656,36.8638648986816,0.0,0.426489025354385,0.0,39.7513961791992,0.334779113531113,0.0,0.0,-0.25822725892067,0.0,0.0,-0.469266980886459,0.0,0.795882046222687,0.0680413842201233,0.0738404244184494,-0.0478819571435452,0.155437618494034,-0.0806569904088974,0.0,3.0,0.0490607656538486,0.0,0.0,0.0,18.0,0.0,3.0,0.0,0.0,178.49919128418,250.206100463867,18.0,7.74328088760376,249.611993789673,0.260256469249725,2.0,0.0,3.02247405052185,1.0,0.0,0.388888888888889,0.0,77.1585006713867,7.0,1.73875212669373,0.0
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,9.0,0.142857149243355,0.0,2.40685200691223,4.0,1.0,0.0,57.4212,0.867999970912933,14.4819755554199,0.0,0.333554714918137,0.0,0.0,0.0,0.0,1.0,0.261159688234329,12.2930355072021,6.59210014343262,0.0,0.0,0.0,0.161145329475403,6.0,0.0,0.0,3.0,0.0,15.9982624053955,0.435097366571426,8.71209526062012,0.557734251022339,6.0,-0.371994137763977,0.0,0.0,0.544049918651581,0.0,0.444444447755814,67.84,104.02555847168,0.0,11.9962491989136,6.0,-139.421569824219,4.73648548126221,0.386638075113297,0.0,1.12127375602722,10.5520420074463,-21.9537525177002,0.526559293270111,14.0,0.0,6.63022899627686,0.0,5.83466577529907,602.039978027344,3.91976571083069,64.0,2.33481526374817,3.25076985359192,182.0,347.6103515625,0.0,7.18844223022461,2.28936100006104,465.88916015625,2.0,0.0,1.36763274669647,0.0343695282936096,17.0,0.0,17.8808975219727,21.4321517944336,0.818795144557953,3.0,0.800000011920929,0.0,8.0,0.0,0.0,0.316794484853745,0.31360000371933,-0.560000002384186,0.0,2.2754,0.0,0.0,1.0,46.9816780090332,1.0,0.0196418557316065,0.0,0.0,3.0,0.0,328.0,12.0714285714286,0.0,-62.9677886962891,5.77777777777778,0.0,-9.9151029586792,12.0714282989502,0.0,3.96,6.0,0.0240562614053488,5.77777767181396,88.4177017211914,3.0,0.0344681032001972,3.96000003814697,8.31918334960938,4.39743566513062,30.7391014099121,0.0,0.0,4.80735492706299,0.116779707372189,0.195772081613541,11.0,2.81415867805481,0.0,0.769669413566589,1.58411419391632,16.268913269043,1.03155922889709,1.07918167114258,15.4948320388794,1.0,0.0474544912576675,0.628866016864777,0.0,20.712760925293,1.60537827014923,14.0,0.280694365501404,1.0,19.2144832611084,363.218200683594,0.111111111938953,2.43320798873901,0.139237225055695,16.8548202514648,703.625732421875,0.0,2.00593781471252,2.93088245391846,0.163485750555992,769.311462402344,0.0,0.0,1.01474142074585,2.05947661399841,0.804227888584137,978.442321777344,0.0,0.0,0.0,4.0,908.439636230469,28.0,0.117851130664349,67.8399963378906,64.0,52.5804443359375,0.0,4.0,243.58479309082,700.105895996094,2.11999988555908,0.0,0.0,0.0,1.0,605.310729980469,27.75048828125,0.0,0.29498416185379,2.0,43.3859062194824,0.230330571532249,0.0,0.0,-0.144952550530434,1.0,0.0,-0.308703482151031,0.0,0.781320512294769,0.0680413842201233,-0.0213297419250011,-0.0486094057559967,0.164266422390938,0.0125794867053628,0.0,2.0,-0.0158577356487513,0.0,1.0,0.0,14.0,3.47920727729797,3.0,0.0,0.0,156.993316650391,210.41227722168,14.0,9.67952919006348,180.121995925903,0.259790599346161,2.0,0.0,1.6912008523941,0.0,0.25,0.214285714285714,0.0,58.6713981628418,3.0,0.497738659381866,0.0
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,3.0,0.0,0.0,0.0,7.0,0.0,1.0,25.8045,0.772000014781952,4.0050048828125,0.0,0.456817477941513,2.0,0.0,1.0,0.0,0.0,0.304105669260025,2.59728765487671,8.76097297668457,0.0,0.0,0.0,0.376577198505402,0.0,0.0,0.0,1.0,0.0,34.9698524475098,0.909124553203583,9.43525218963623,0.274969905614853,0.0,-0.330672234296799,0.0,1.0,0.0,0.0,0.333333343267441,40.13,183.04362487793,0.0,11.9888439178467,0.0,-157.681045532227,4.3681492805481,0.236382827162743,1.0,1.25685846805573,6.07735013961792,-33.1475296020508,0.495935261249542,7.0,0.0,2.94337558746338,0.0,3.52072596549988,58.0400009155273,1.73205077648163,30.0,0.0,0.0,29.0,95.6987380981445,0.0,0.0,0.0,82.4386978149414,1.0,0.0,0.0,0.127927333116531,6.0,0.0,6.17082786560059,8.28951930999756,0.0,0.0,0.5,0.0,2.0,0.0,0.0,1.57687592506409,0.808021187782288,0.898899972438812,0.321428567171097,-0.0699000000000001,0.0,0.0,0.0,51.0220108032227,1.0,0.162194401025772,0.0,0.0,1.0,0.0586845614016056,42.0,7.0,0.0,-43.9523887634277,1.85185185185185,0.0,-9.23962020874023,7.0,0.0,2.66666666666667,0.0,0.0,1.85185182094574,91.6397705078125,0.0,0.0,2.66666674613953,5.12324857711792,2.31162428855896,13.911171913147,1.0,0.0,3.80735492706299,0.223562240600586,0.328761547803879,3.0,2.89884972572327,0.0,0.343323260545731,0.698866784572601,23.9744453430176,0.295752316713333,0.0,10.5676584243774,1.0,0.0297390017658472,0.0,0.0,25.9583568572998,2.5980761051178,6.0,0.0,1.0,18.392126083374,187.102584838867,0.0,0.577350258827209,0.0,0.0,305.804504394531,0.0,0.0,0.0,0.356867551803589,312.799285888672,0.0,0.0,1.65470051765442,0.5,0.671238481998444,369.142578125,0.288675129413605,1.0,0.0,1.0,178.629241943359,11.0,0.866025388240814,37.2999992370605,30.0,9.3114767074585,0.0,2.0,-87.3448791503906,0.0,1.35000002384186,0.0,0.288675129413605,0.0,0.0,240.119750976562,4.11498880386353,0.0,0.310190379619598,0.0,41.4370498657227,0.656676709651947,0.0,0.0,-0.100523799657822,1.0,0.0,-0.565687417984009,0.0,0.649647891521454,0.0,-0.135374665260315,-0.118918165564537,0.0,0.0808032751083374,0.0,1.0,0.0,0.0,0.0,0.0,6.0,1.01007032394409,2.0,0.0,0.0,26.6752910614014,22.9791564941406,6.0,2.31064033508301,138.936996459961,0.381202846765518,3.0,0.0,0.895367920398712,2.0,0.0,0.166666666666667,0.0,27.6229991912842,1.0,0.512349605560303,0.5
-InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,10.0,1.5,0.0,3.14734530448914,12.0,0.0,0.0,82.2355,3.48799991607666,14.1521320343018,0.0,0.400537580251694,3.0,0.0,0.0,0.0,2.0,0.240161404013634,9.52405643463135,1.02537298202515,0.0,0.0,1.0,0.458938151597977,6.0,0.0,0.0,7.0,0.0,34.9710578918457,1.1301417350769,10.6680402755737,1.66108536720276,6.0,-0.28439337015152,0.0,1.0,1.78663325309753,0.0,0.5,54.57,341.97705078125,0.0,11.9985237121582,6.0,-549.107849121094,3.79929685592651,0.254732578992844,0.0,1.08607816696167,15.1733617782593,-45.8609352111816,0.445379167795181,20.0,0.0,9.45283699035645,0.0,8.24247455596924,776.080017089844,6.08982610702515,94.0,3.54556488990784,5.15679597854614,300.0,351.445526123047,0.0,8.86721420288086,3.31582164764404,564.311279296875,0.0,0.0,2.15991997718811,0.0856058523058891,29.0,0.0,30.7508983612061,27.4809532165527,1.08687102794647,3.0,1.0,0.0,9.0,0.0,0.0,0.666405558586121,8.22198295593262,2.86739993095398,0.0186432246118784,5.7283,0.0,0.0,3.0,237.134613037109,1.0,0.0642559081315994,0.0,0.0,4.0,0.0,818.0,18.05,0.0,-380.763793945312,8.44444444444444,0.0,-31.8010082244873,18.0499992370605,0.0,5.37890625,6.0,0.0240562614053488,8.44444465637207,99.3588409423828,3.0,0.0665826052427292,5.37890625,13.4294443130493,7.35693740844727,43.8331031799316,0.0,0.0,5.32192802429199,0.24141737818718,0.143287569284439,13.0,4.93237924575806,0.0,0.506827354431152,3.21914744377136,51.8865509033203,0.81380569934845,2.32110929489136,36.5924949645996,1.0,0.0396308898925781,1.30274033546448,0.0,47.470386505127,3.14252614974976,20.0,0.725354433059692,0.0,53.6107788085938,594.063720703125,0.16666667163372,5.32646226882935,0.328407287597656,64.8224487304688,1112.42858886719,0.0,2.46101760864258,6.23861980438232,0.285794585943222,1244.20227050781,0.0,0.0,1.75390350818634,1.21331775188446,0.856712400913239,1640.80187988281,0.176776692271233,0.0,0.0,4.0,1699.55114746094,34.0,0.164266422390938,54.5699996948242,94.0,101.791290283203,1.0,4.0,9.4684820175171,1523.41186523438,1.89999997615814,1.5,0.0,0.0,0.0,1113.41906738281,48.2172508239746,0.0,0.617927670478821,0.0,73.3418884277344,0.493172645568848,0.0,0.0,-0.570042788982391,0.0,0.0,-0.791880488395691,1.0,0.816726863384247,0.0680413842201233,0.51184868812561,-0.0661370605230331,0.175366476178169,-0.223836541175842,0.0,2.0,-0.117841273546219,0.0,0.0,0.0,20.0,7.78800392150879,4.0,0.0,0.0,243.700271606445,391.306182861328,20.0,19.0559139251709,345.46099281311,0.176493629813194,2.0,0.0,3.41657066345215,3.0,0.0,0.35,0.0,84.4343032836914,7.0,1.21150529384613,0.0
-InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,13.0,1.35477125644684,0.0,5.50270652770996,7.0,2.0,0.0,86.187,0.615000009536743,21.3406276702881,0.0,0.487333953380585,0.0,1.0,0.0,0.0,2.0,0.286874949932098,15.5264673233032,1.1106721162796,1.0,2.0,0.0,0.278339505195618,0.0,0.0,3.0,6.0,0.0,31.9730739593506,2.41969585418701,13.0068836212158,3.93861365318298,0.0,-0.381221443414688,0.0,3.0,4.16813993453979,0.0,0.461538463830948,192.81,229.053573608398,4.0,11.9962186813354,0.0,-668.481994628906,4.8535943031311,0.295665800571442,3.0,1.46127021312714,18.6125202178955,-52.7040061950684,0.687061369419098,25.0,0.0,11.7623872756958,0.0,11.072940826416,1609.13000488281,8.27371883392334,126.0,1.0,7.06861877441406,518.0,516.525390625,0.0,3.46139478683472,4.60740518569946,1507.45495605469,4.0,0.0,3.05520129203796,0.0922902971506119,37.0,0.0,41.123348236084,36.656364440918,1.57993817329407,0.0,0.857142865657806,0.0,12.0,0.0,0.0,1.09137368202209,0.833386421203613,-0.912899971008301,0.0373144708573818,1.2542,0.0,0.0,2.0,170.777526855469,1.0,0.267869472503662,1.0,0.0,3.0,0.015233569778502,1591.0,21.301775147929,0.0,-498.406127929688,9.27392257121987,0.20412415266037,-39.2950019836426,21.3017749786377,1.0,5.7362962962963,11.0,0.299893498420715,9.27392292022705,202.636245727539,0.0,0.434162110090256,5.7362961769104,15.1983518600464,9.28671550750732,51.2346534729004,0.0,0.0,5.64385604858398,0.180155292153358,0.271783739328384,10.0,7.57227277755737,0.0,0.692784309387207,5.91994714736938,43.7022590637207,2.02185821533203,4.81633806228638,41.7238388061523,3.0,0.0491649657487869,2.80532360076904,0.0,55.8752975463867,4.35770654678345,26.0,1.55746257305145,1.0,62.2293128967285,542.942749023438,0.325904011726379,7.58908128738403,0.721895456314087,65.7801742553711,1864.58984375,3.63872194290161,0.757219970226288,9.63293838500977,0.0951560586690903,2163.24560546875,0.0,0.0,2.52571153640747,4.031494140625,0.728216290473938,3032.296875,0.20412415266037,0.0,0.0,10.0,2828.87841796875,46.0,0.428855359554291,,126.0,236.754364013672,0.0,11.0,287.471832275391,2781.0859375,1.35000002384186,0.090909093618393,0.0833333358168602,0.0,0.0,2175.93701171875,97.8454742431641,0.0,0.996331989765167,2.0,89.3603744506836,0.307215690612793,0.117851130664349,0.0,-0.759518623352051,2.0,0.0,-0.8965944647789,0.0,0.76724374294281,0.19500832259655,0.681259274482727,-0.0706886947154999,0.473958820104599,-0.659790098667145,0.0,3.0,0.261423617601395,0.0,1.0,0.0,26.0,0.73616236448288,11.0,2.0,0.0,385.110504150391,1123.9267578125,26.0,27.3302154541016,374.294996261597,0.120742648839951,0.0,0.0,3.84462690353394,0.0,0.0,0.230769230769231,0.0,84.5046997070312,6.0,1.96953284740448,1.42381393909454
-InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,11.0,0.79527074098587,0.0,5.09290552139282,15.0,1.0,0.0,75.1344,-0.0930000022053719,11.1891098022461,0.0,0.483056664466858,0.0,0.0,0.0,0.0,2.0,0.506199538707733,5.6518349647522,1.88868224620819,0.0,0.0,1.0,0.286765187978745,6.0,0.0,0.0,8.0,0.0,16.0000019073486,0.78269076347351,9.83202648162842,0.855425953865051,6.0,-0.351432591676712,0.0,2.0,0.858027040958405,0.0,0.454545468091965,126.66,191.136245727539,2.0,11.9961957931519,5.0,-467.107879638672,3.91615748405457,0.128839433193207,4.0,1.43626117706299,15.8280630111694,-47.0035667419434,0.44700500369072,21.0,0.0,9.93475914001465,0.0,8.70516872406006,1101.06994628906,6.29864454269409,96.0,7.43776512145996,4.43089580535889,352.0,314.895416259766,0.0,10.9513111114502,3.27975034713745,769.556457519531,3.0,0.0,1.8135826587677,0.16704149544239,27.0,0.0,24.1697254180908,25.401252746582,1.16413712501526,1.0,0.833333313465118,0.0,10.0,0.0,0.0,0.497386634349823,0.004802490118891,-0.069300003349781,0.0,-1.5223,0.0,0.0,1.0,96.7209854125977,3.0,0.0387847423553467,0.0,0.0,0.0,0.0,1000.0,19.047619047619,0.0,-236.371383666992,9.9039780521262,0.0,-23.7852916717529,19.0476188659668,0.0,7.2,6.0,0.0320750139653683,9.90397834777832,187.077926635742,5.0,0.0226804614067078,7.19999980926514,11.599401473999,6.29461050033569,42.8522758483887,1.0,0.0,5.39231729507446,0.327839255332947,0.369696080684662,6.0,4.42033433914185,0.0,0.62228399515152,2.75942301750183,25.592321395874,1.52076745033264,1.68989014625549,23.4911079406738,3.0,0.0501969642937183,1.01620769500732,0.0,31.5937900543213,2.76513528823853,21.0,0.507524609565735,2.0,31.8435859680176,318.953735351562,0.0,3.41562271118164,0.283667802810669,30.926685333252,1079.50805664062,0.0,1.11061310768127,4.54822540283203,0.117212854325771,1191.82666015625,0.0,0.0,1.48614585399628,1.36540818214417,0.630303919315338,1499.11328125,0.0,0.0,0.0,5.0,1488.15100097656,39.0,0.284517794847488,122.209999084473,96.0,88.090446472168,0.0,6.0,123.759170532227,1375.42578125,2.23000001907349,0.0,0.0,0.0,1.0,1236.66442871094,38.15185546875,0.0,0.692877769470215,2.0,72.4048156738281,0.377715975046158,0.0,0.0,-0.33358496427536,2.0,0.0,-0.923080384731293,0.0,0.675000905990601,0.102062076330185,-0.0141092110425234,-0.0928866118192673,0.0721687823534012,0.10906533151865,0.0,1.0,-0.299483686685562,0.0,1.0,0.0,21.0,0.353873878717422,7.0,0.0,0.0,159.347045898438,389.419952392578,21.0,12.8538379669189,276.162993431091,0.142010137438774,4.0,0.0,3.66822957992554,0.0,0.333333343267441,0.380952380952381,0.0,77.7021026611328,8.0,1.86904561519623,1.19526600837708
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,10.0,0.471404522657394,0.0,0.333333343267441,13.0,0.0,0.0,52.8218,1.39100003242493,11.5549812316895,0.0,0.444803893566132,0.0,0.0,0.0,0.0,5.0,0.427811503410339,7.65117502212524,4.48561525344849,0.0,0.0,0.0,0.100090160965919,0.0,0.0,0.0,8.0,0.0,15.9987049102783,0.260428100824356,7.58133840560913,0.207299575209618,0.0,-0.415140688419342,0.0,0.0,0.267751753330231,0.0,0.5,38.69,69.0703887939453,2.0,11.9962491989136,0.0,-94.1640319824219,4.43086671829224,0.246615380048752,4.0,1.39716589450836,10.1044483184814,-13.8272171020508,0.524550557136536,13.0,0.0,6.16390228271484,0.0,4.92570400238037,1000.03002929688,2.78729295730591,50.0,3.56403374671936,1.68176472187042,182.0,399.556793212891,0.0,3.01468515396118,1.27966940402985,544.717956542969,1.0,0.0,0.574053943157196,0.0887785628437996,11.0,0.0,27.8825531005859,14.4157867431641,0.384779691696167,0.0,1.0,0.0,9.0,0.0,0.0,0.349240839481354,1.57904350757599,-1.25660002231598,0.0,1.589,0.0,0.0,2.0,32.3682594299316,0.0,0.0,0.0,0.0,6.0,0.0,324.0,13.0,0.0,-44.1278228759766,8.59171597633136,0.0,-6.47980928421021,13.0,0.0,9.91735537190083,0.0,0.0,8.59171581268311,32.1811180114746,0.0,0.0,9.91735553741455,8.95394420623779,5.03823041915894,34.6754455566406,0.0,0.0,4.70043992996216,0.249067604541779,0.0686710402369499,0.0,3.4214403629303,0.0,0.852611243724823,1.61673283576965,15.3234071731567,1.1623694896698,0.847333788871765,13.6604595184326,0.0,0.0307617392390966,0.577868759632111,0.0,15.3246440887451,0.696923434734344,12.0,0.225805878639221,1.0,13.5452136993408,436.446044921875,0.425695031881332,0.573192954063416,0.142307013273239,11.3283681869507,510.162658691406,0.0,3.80270791053772,0.807677507400513,0.154194787144661,501.488952636719,0.0,0.0,0.696923434734344,1.94416129589081,0.93132895231247,517.834533691406,0.0,0.0,0.0,3.0,447.406524658203,35.0,0.0,38.689998626709,50.0,66.9647445678711,0.0,3.0,330.486389160156,406.681976318359,2.23000001907349,0.333333343267441,0.0,0.0,0.0,638.881958007812,32.8210258483887,0.0,0.433716803789139,1.0,28.2430038452148,0.147388771176338,0.0,0.0,-0.189228624105453,1.0,0.0,-0.200935915112495,0.0,0.658377349376678,0.0,-0.18301248550415,-0.029505793005228,0.0,0.262769639492035,0.0,3.0,-0.0901397466659546,2.0,1.0,0.0,12.0,0.0,3.0,0.0,0.0,187.2431640625,255.269622802734,12.0,6.75562953948975,168.106995582581,0.286376029253006,4.0,0.0,2.87797164916992,0.0,0.0,0.666666666666667,0.0,50.2545013427734,8.0,1.02583456039429,0.0
-InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,19.0,5.69205045700073,0.0,10.5487842559814,2.0,0.0,9.7392635345459,177.9026,2.33299994468689,23.9914169311523,0.0,0.455056846141815,0.0,0.0,4.0,0.0,5.0,0.375394016504288,12.0961351394653,1.1767144203186,2.0,0.0,0.0,0.286244064569473,0.0,3.0,0.0,3.0,0.0,16.0073947906494,4.62308788299561,11.9412136077881,6.98407697677612,0.0,-0.408161848783493,0.0,2.0,7.70030403137207,0.0,0.368421047925949,235.44,244.755172729492,10.0,11.9961004257202,10.0,-1349.69055175781,4.65809154510498,0.128139451146126,16.0,1.33591508865356,37.0703392028809,-64.6832580566406,0.505464255809784,50.0,0.0,23.2954025268555,0.0,23.3534145355225,8786.1396484375,17.3066139221191,266.0,20.6013145446777,15.0360908508301,1539.0,637.884033203125,0.0,26.9369201660156,9.16255855560303,3517.58056640625,7.0,10.2827682495117,7.75274085998535,0.165762931108475,85.0,0.0,68.7759704589844,38.7870063781738,4.48212814331055,0.0,0.583333313465118,0.0,18.0,0.0,0.0,2.96679353713989,2.79157257080078,-1.67079997062683,0.260422736406326,-0.761499999999991,0.0,0.0,5.0,216.030517578125,2.0,0.368632912635803,0.0,0.117851130664349,5.0,0.0364788621664047,9479.0,42.7376290494838,0.269225835800171,-1191.28979492188,17.64,0.116153903305531,-57.091983795166,42.7376289367676,0.0,10.8288,0.0,0.216755107045174,17.6399993896484,251.824279785156,0.0,0.337295293807983,11.2753019332886,29.2009086608887,17.0175914764404,110.226028442383,1.0,0.0,6.64385604858398,0.330051124095917,0.2853082716465,8.0,14.4987983703613,0.0,0.722700774669647,9.67719078063965,60.4280853271484,3.98529815673828,7.09108352661133,59.1438407897949,2.0,0.0439443476498127,4.05721950531006,0.0,91.0571899414062,10.4166202545166,53.0,2.88252711296082,6.0,99.3896560668945,630.81494140625,1.04443967342377,19.2524585723877,1.51149070262909,117.581680297852,3426.56909179688,0.0,10.0068845748901,24.3240127563477,0.0518570058047771,4018.89721679688,0.0,0.0,6.00155115127563,9.04870414733887,0.714691698551178,5601.2978515625,0.609789371490479,3.68286108970642,0.0,12.0,6115.05078125,103.0,1.11297833919525,,266.0,580.282958984375,0.0,13.0,393.128875732422,6469.96630859375,3.88000011444092,1.42467141151428,0.131445854902267,0.20412415266037,1.0,4867.27099609375,175.377487182617,0.492799282073975,1.57714867591858,6.0,103.470268249512,0.277299225330353,0.246399641036987,1.26253235340118,-0.595368981361389,6.0,0.0,-1.5291531085968,10.0,0.852301120758057,0.515291273593903,-0.0931890979409218,-0.0732839182019234,0.922935426235199,-0.405393540859222,0.0,5.0,0.444290906190872,0.0,5.0,0.0,53.0,0.0391399897634983,14.0,4.0,0.0,563.021484375,3104.75463867188,53.0,34.234935760498,654.389983177185,0.0711168125271797,0.0,0.0,7.91839408874512,0.0,0.0,0.0566037735849057,0.0,180.300003051758,3.0,3.97688746452332,3.47503423690796
-InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,21.0,0.534522473812103,0.0,9.34417724609375,16.0,0.0,2.19392013549805,144.035,10.8859996795654,21.1659088134766,0.0,0.399664133787155,0.0,0.0,1.0,0.0,11.0,0.398110896348953,12.3904762268066,0.65063488483429,2.0,0.0,4.0,0.26349288225174,6.0,4.0,0.0,14.0,0.0,15.9983177185059,3.52833533287048,10.6188373565674,4.37460660934448,6.0,-0.361250221729279,0.0,1.0,5.23498916625977,0.0,0.476190477609634,35.53,139.227874755859,3.0,11.996618270874,2.0,-270.379241943359,4.16517019271851,0.189048364758492,11.0,1.25829434394836,25.4658908843994,-18.3108348846436,0.460519313812256,34.0,0.0,15.9310474395752,0.0,15.1101484298706,6447.02978515625,10.9834671020508,168.0,13.1348848342896,8.41244316101074,1118.0,676.629028320312,0.0,17.738374710083,6.65273094177246,1314.00732421875,0.0,2.88299560546875,5.04190731048584,0.104721188545227,52.0,0.0,61.6367645263672,18.4855098724365,2.93324780464172,6.0,0.90909093618393,0.0,20.0,0.0,0.0,2.27511954307556,11.5600004196167,3.40000009536743,0.102062076330185,9.0599,0.0,0.0,2.0,113.590019226074,1.0,0.201282918453217,0.0,0.0,9.0,0.0,4371.0,30.225306122449,0.0,-220.590759277344,14.0741357767597,0.0,-14.9390211105347,30.225305557251,0.0,9.43638525564804,6.0,0.0411405190825462,14.0741357803345,53.3730506896973,0.0,0.1397545337677,9.43638515472412,23.7349700927734,13.931923866272,91.6392364501953,0.0,0.0,6.08746290206909,0.309880971908569,0.0654196217656136,10.0,12.0156393051147,0.0,0.829347670078278,8.08390712738037,36.3234062194824,1.61058557033539,5.55687665939331,36.6604614257812,1.0,0.022657785564661,3.8485734462738,0.0,52.763298034668,5.73563528060913,35.0,2.95050573348999,0.0,55.3209190368652,762.483825683594,3.91190552711487,8.45338439941406,1.50791144371033,52.988826751709,2360.58813476562,0.0,14.1907005310059,12.3072719573975,0.135615482926369,2677.45654296875,0.0,0.0,3.30622220039368,14.5930967330933,0.934580385684967,3676.16918945312,0.176776692271233,1.58651328086853,0.0,3.0,3893.51318359375,86.0,0.480936348438263,,168.0,324.567840576172,0.0,3.0,537.401184082031,3534.02685546875,4.53999996185303,0.200000002980232,0.0,0.0,0.0,1584.38647460938,123.269737243652,0.0,0.380819082260132,0.0,36.7963447570801,0.170652315020561,0.0,0.0,-0.197958528995514,0.0,0.0,-0.331405222415924,0.0,0.889729261398315,0.0959625989198685,0.0370870716869831,-0.0224436856806278,0.358312129974365,-0.0235387235879898,0.0,9.0,-0.0683582946658134,15.0,0.0,0.0,35.0,0.127947717905045,1.0,1.0,0.0,552.032470703125,1072.04187011719,35.0,15.0815315246582,420.337988853455,0.174398750066757,13.0,0.0,6.55891227722168,0.0,0.0,0.4,0.0,138.708999633789,14.0,2.21651911735535,0.0
-InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,9.0,0.0,0.0,1.31037068367004,9.0,0.0,0.0,73.808,2.89400005340576,14.4573850631714,0.0,0.450470119714737,1.0,0.0,0.0,0.0,2.0,0.355246603488922,8.64889430999756,1.97704493999481,0.0,0.0,0.0,0.29558190703392,0.0,0.0,2.0,7.0,0.0,34.9688529968262,2.24634003639221,9.6670265197754,3.47556567192078,0.0,-0.309645444154739,0.0,0.0,2.82057118415833,0.0,0.444444447755814,100.3,118.163528442383,3.0,11.8900003433228,0.0,-219.596664428711,4.99029684066772,0.198675215244293,1.0,1.43290710449219,13.7591485977173,-15.6763324737549,0.627190411090851,18.0,0.0,8.41483306884766,1.0,7.73736953735352,1215.08996582031,5.3864049911499,86.0,0.25,4.74306106567383,250.0,507.835510253906,0.0,1.08738040924072,2.50629878044128,943.768249511719,2.0,0.0,1.75903356075287,0.109585605561733,24.0,0.0,37.4453468322754,23.3312511444092,1.14079391956329,0.0,0.800000011920929,0.0,8.0,0.0,0.0,1.45091605186462,6.08510208129883,2.46679997444153,0.111803397536278,3.8393,0.0,0.0,3.0,73.9702529907227,0.0,0.116793312132359,0.0,0.0,6.0,0.0,630.0,16.0555555555556,0.0,-137.467300415039,6.9632,0.0372678004205227,-9.81336879730225,16.0555553436279,0.0,4.56599286563615,5.0,0.0789888054132462,6.96320009231567,41.5759201049805,0.0,0.113878808915615,4.56599283218384,13.5185022354126,8.92898559570312,44.2586517333984,0.0,0.0,5.16992521286011,0.292180776596069,0.0664153099060059,5.0,7.27747678756714,0.0,0.811240077018738,5.00952100753784,40.8942909240723,1.50761926174164,3.93330073356628,35.3296318054199,0.0,0.0372704267501831,1.57692515850067,0.0,47.9356880187988,3.13563370704651,18.0,1.187131524086,0.0,45.9042587280273,584.423095703125,0.916486442089081,5.30066108703613,0.712540686130524,47.194896697998,1016.08941650391,0.5,1.89148318767548,5.20717239379883,0.159015119075775,1142.7392578125,1.0,1.41421353816986,1.83601915836334,3.10068774223328,0.933584690093994,1536.21667480469,0.176776692271233,0.0,0.0,6.0,1395.36010742188,39.0,0.232307806611061,,86.0,129.269073486328,1.0,7.0,389.671966552734,1302.24670410156,1.46000003814697,1.5,0.0,0.0,0.0,1163.36486816406,56.9294662475586,0.0,0.615638494491577,0.0,39.0075836181641,0.188759922981262,0.096225045621395,0.0,-0.57784241437912,0.0,0.0,-0.350793927907944,0.0,0.635661542415619,0.219821989536285,0.52204954624176,-0.0250421036034822,0.308012455701828,-0.417665988206863,0.0,4.0,0.249384582042694,0.0,0.0,0.0,18.0,1.12126410007477,6.0,1.0,0.0,317.904541015625,590.798034667969,18.0,14.6053409576416,296.610997200012,0.166080102324486,2.0,0.0,4.22416973114014,1.0,0.0,0.388888888888889,0.0,76.4418029785156,7.0,1.58432137966156,0.0
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,5.0,1.0,0.0,4.24264049530029,0.0,0.0,0.0,36.188,0.574999988079071,5.7839503288269,0.0,0.534300446510315,0.0,0.0,0.0,0.0,0.0,0.349421173334122,3.5208740234375,13.2956695556641,0.0,0.0,2.0,0.30262953042984,6.0,0.0,0.0,0.0,0.0,15.9969205856323,0.488132447004318,8.4333028793335,0.624801576137543,6.0,-0.260433107614517,0.0,2.0,0.562811374664307,0.0,0.400000005960464,43.37,199.581558227539,0.0,11.8500003814697,4.0,-194.308746337891,4.29921865463257,0.206548795104027,0.0,1.47298634052277,7.84493494033813,-36.1765823364258,0.589264750480652,11.0,0.0,5.2876935005188,0.0,4.80243635177612,146.029998779297,4.08023166656494,58.0,3.96540641784668,3.53726053237915,96.0,163.40788269043,0.0,6.87156677246094,2.50978708267212,159.090759277344,0.0,0.0,1.24911320209503,4.2080272599776e-09,15.0,0.0,8.2048282623291,21.7382297515869,0.765811145305634,2.0,0.666666686534882,0.0,4.0,0.0,0.0,0.227670907974243,0.636165738105774,0.797599971294403,0.0,0.9972,0.0,0.0,1.0,72.4459991455078,2.0,0.0448895953595638,0.0,0.0,0.0,0.0,137.0,7.63888888888889,0.0,-70.5320281982422,2.80276816608997,0.0255155190825462,-13.1317176818848,7.63888883590698,0.0,1.20982986767486,6.0,0.0780738964676857,2.80276823043823,174.013809204102,4.0,0.0816021412611008,1.20982992649078,5.53414583206177,3.1438467502594,19.1531715393066,0.0,0.0,4.45943164825439,0.391268283128738,0.479390829801559,11.0,2.22256088256836,0.0,0.450172543525696,1.5522872209549,13.3234071731567,0.438279300928116,1.03326463699341,13.3283681869507,2.0,0.0598866753280163,0.586029410362244,0.0,19.8773059844971,1.8843150138855,12.0,0.228284925222397,0.0,17.6567363739014,188.975631713867,0.0,3.18820071220398,0.108071573078632,11.7670211791992,507.647247314453,0.0,0.0,3.99656224250793,0.309746861457825,595.029357910156,0.0,0.0,0.743570029735565,0.0,0.520609200000763,825.007080078125,0.0,0.0,0.0,3.0,642.815307617188,15.0,0.248005643486977,,58.0,13.7519569396973,0.0,3.0,-36.1736793518066,315.547729492188,2.00999999046326,0.0,0.0,0.0,0.0,353.399505615234,7.9680061340332,0.0,0.382737040519714,0.0,57.9148139953613,0.549827456474304,0.078567422926426,0.0,-0.252007007598877,0.0,0.0,-0.535301387310028,0.0,0.643442690372467,0.351579278707504,0.191299796104431,-0.0996629074215889,0.514865815639496,-0.194822862744331,0.0,0.0,0.0642627403140068,0.0,0.0,0.0,12.0,3.08793520927429,3.0,1.0,0.0,59.3153343200684,57.7482643127441,12.0,7.89074802398682,144.08499622345,0.266473144292831,0.0,0.0,2.2630763053894,0.0,0.0,0.0,0.0,39.7487983703613,0.0,2.43390214649253e-08,0.25
-InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,8.0,0.0,0.0,3.72966551780701,0.0,1.0,0.0,63.0777,1.7940000295639,11.1414136886597,0.0,0.434369832277298,3.0,0.0,0.0,0.0,0.0,0.459930330514908,8.57632827758789,1.80001938343048,0.0,0.0,0.0,0.206909835338593,6.0,0.0,3.0,1.0,0.0,34.9710578918457,0.887323915958405,9.94461345672607,1.20024490356445,6.0,-0.249933585524559,0.0,0.0,1.1396152973175,0.0,0.5,53.93,302.382507324219,2.0,11.9985370635986,6.0,-458.475891113281,6.38116931915283,0.32732766866684,0.0,1.48545229434967,11.5436058044434,-37.9932746887207,0.591152191162109,16.0,0.0,7.64786720275879,0.0,7.0409984588623,436.070007324219,5.20134401321411,80.0,3.96540641784668,4.47745370864868,217.0,222.901718139648,0.0,5.8085036277771,3.09911632537842,337.966186523438,3.0,0.0,1.99278771877289,0.0676462799310684,21.0,0.0,14.3988628387451,21.5407180786133,1.12504601478577,2.0,1.0,0.0,7.0,0.0,0.0,0.611441671848297,6.10781812667847,2.47140002250671,0.0,2.9973,0.0,0.0,0.0,158.836776733398,0.0,0.0422577112913132,0.0,0.0,0.0,0.0,449.0,12.4567474048443,0.0,-240.830154418945,5.55765595463138,0.0,-19.9572677612305,12.4567470550537,0.0,3.49519890260631,12.0,0.0486111119389534,5.55765581130981,40.7327117919922,4.0,0.100482150912285,3.49519896507263,10.3129959106445,5.80551862716675,32.781135559082,0.0,0.0,5.0,0.162583485245705,0.0775441378355026,10.0,4.37234592437744,0.0,0.424344956874847,2.69405269622803,40.5782127380371,0.64339679479599,1.92209410667419,24.1846942901611,1.0,0.0410077385604382,1.02991676330566,0.0,38.804874420166,2.01881408691406,17.0,0.569130718708038,0.0,36.648365020752,484.551513671875,0.0,3.29462933540344,0.248787298798561,39.5762329101562,1116.095703125,2.67269611358643,0.0,3.93014931678772,0.112955518066883,1263.1806640625,0.0,0.0,1.18384337425232,0.0,0.922455847263336,1647.45532226562,0.0,0.0,0.0,3.0,1500.234375,25.0,0.117851130664349,,80.0,46.2141723632812,0.0,3.0,-79.4807891845703,1157.67102050781,1.67999994754791,0.0,0.0,0.0,0.0,796.442077636719,23.3642272949219,0.0,0.352271318435669,1.0,59.533992767334,0.575655043125153,0.0,0.0,-0.323868244886398,1.0,0.0,-0.87281483411789,0.0,0.915148198604584,0.151374712586403,0.332010716199875,-0.0723289847373962,0.326454192399979,-0.30659219622612,0.0,0.0,0.130845993757248,0.0,0.0,0.0,17.0,2.35872626304626,4.0,1.0,0.0,117.086761474609,177.5283203125,17.0,11.3150005340576,270.485994338989,0.164733573794365,0.0,0.0,1.81140983104706,3.0,0.0,0.0588235294117647,0.0,68.2593994140625,1.0,0.753675222396851,0.0
-InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,9.0,0.0,0.0,2.10257887840271,8.0,0.0,1.4622209072113,81.1028,2.36800003051758,12.1749000549316,0.0,0.438266396522522,1.0,0.0,1.0,0.0,2.0,0.471968084573746,7.46054840087891,3.09111261367798,0.0,0.0,1.0,0.0963601768016815,6.0,0.0,2.0,4.0,0.0,34.9688529968262,1.84209561347961,11.3707265853882,1.96670854091644,6.0,-0.386293739080429,1.0,0.0,2.29895520210266,0.0,0.444444447755814,50.94,180.523788452148,1.0,11.9943437576294,7.0,-299.348846435547,6.10589981079102,0.209585785865784,1.0,1.32594132423401,14.7507123947144,-24.1195945739746,0.415706843137741,20.0,0.0,9.3760290145874,0.0,9.22469139099121,1469.05004882812,6.75450992584229,102.0,6.50133085250854,4.782310962677,305.0,359.555084228516,0.0,10.6328945159912,3.61370658874512,596.222839355469,3.0,1.47584855556488,2.35476040840149,0.139880582690239,27.0,0.0,26.450553894043,22.5570411682129,1.45804238319397,2.0,0.800000011920929,0.0,8.0,0.0,0.0,1.86937499046326,3.33573698997498,1.8264000415802,0.288675129413605,3.3366,0.0,0.0,0.0,97.4970779418945,0.0,0.236668154597282,0.0,0.0,3.0,0.0645497217774391,802.0,16.3718820861678,0.0,-161.671997070312,6.84,0.0559016987681389,-13.0264835357666,16.3718814849854,0.0,4.49632653061224,11.0,0.0557286292314529,6.84000015258789,48.4304161071777,4.0,0.0798094049096107,4.4963264465332,12.9066362380981,7.12531471252441,47.3514442443848,0.0,0.0,5.32192802429199,0.247338369488716,0.0896728560328484,10.0,6.49678754806519,0.0,0.665745496749878,3.51350402832031,29.5671863555908,1.10395514965057,2.16137981414795,24.4747428894043,1.0,0.0417662002146244,1.42522156238556,0.0,36.1185607910156,3.81979632377625,21.0,0.809523463249207,1.0,33.6162338256836,491.6484375,1.5,4.62952470779419,0.42760244011879,30.6650543212891,1432.96850585938,0.5,3.64256978034973,6.47435474395752,0.127043545246124,1642.67883300781,1.0,1.41421353816986,2.32824087142944,3.04879641532898,0.910327136516571,2243.39282226562,0.288675129413605,3.0,0.0,3.0,2070.63891601562,42.0,0.636082768440247,,102.0,90.7354125976562,0.0,4.0,179.031295776367,1962.33654785156,2.55999994277954,0.0,0.16666667163372,0.0,0.0,895.571716308594,40.3000259399414,0.0,0.260076344013214,1.0,46.6766357421875,0.3342544734478,0.144337564706802,0.0,-0.143491640686989,1.0,0.0,-0.554268777370453,1.0,0.869398713111877,0.16666667163372,-0.0145787950605154,-0.0446593947708607,0.249296993017197,0.0407898910343647,0.0,3.0,-0.0060630259104073,3.0,1.0,0.0,21.0,1.93359875679016,4.0,1.0,0.0,194.188095092773,322.007354736328,21.0,12.1825819015503,273.637993812561,0.232919707894325,5.0,0.0,3.01131987571716,1.0,0.0,0.19047619047619,0.0,87.1532974243164,4.0,1.70303225517273,0.0
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,7.0,0.5,0.0,4.61053943634033,5.0,1.0,0.0,57.2688,2.32599997520447,9.70981693267822,0.0,0.486785024404526,0.0,0.0,0.0,0.0,0.0,0.347314417362213,4.93737459182739,9.1109733581543,0.0,0.0,3.0,0.283324867486954,6.0,0.0,0.0,2.0,0.0,15.9959211349487,0.984261572360992,9.16135025024414,1.09240770339966,6.0,-0.325478762388229,0.0,0.0,1.30468988418579,0.0,0.428571432828903,41.82,117.916206359863,0.0,11.8900003433228,3.0,-135.655029296875,4.76409721374512,0.131369784474373,0.0,1.3543164730072,10.7151784896851,-22.312370300293,0.520217061042786,14.0,0.0,6.54091262817383,0.0,5.92217874526978,659.030029296875,4.52245235443115,66.0,0.5,3.13601088523865,155.0,356.028656005859,0.0,5.33041000366211,2.29663586616516,409.588104248047,1.0,0.0,1.4146283864975,0.11010866612196,19.0,0.0,19.634105682373,18.4074745178223,0.544369041919708,4.0,0.75,0.0,6.0,0.0,0.0,0.5357546210289,6.40596103668213,2.53099989891052,0.0,2.5344,0.0,0.0,1.0,55.8857765197754,0.0,0.101631566882133,0.0,0.0,3.0,0.0,304.0,12.0714285714286,0.0,-64.2929992675781,5.18559556786704,0.0,-10.5748329162598,12.0714282989502,0.0,3.27272727272727,6.0,0.020833333954215,5.18559551239014,99.7433624267578,2.0,0.0710051730275154,3.27272725105286,8.95737648010254,4.45737600326538,32.0658950805664,0.0,0.0,4.80735492706299,0.381398290395737,0.210453525185585,10.0,3.31319856643677,0.0,0.751202702522278,2.15657901763916,15.9089260101318,0.864210486412048,1.25079143047333,15.3286466598511,1.0,0.0388388521969318,0.765044212341309,0.0,21.5455856323242,2.35258316993713,14.0,0.35068091750145,1.0,21.1587371826172,374.201477050781,1.17598414421082,3.14557766914368,0.106692261993885,16.9928302764893,754.083374023438,0.0,2.52730369567871,4.39773416519165,0.246237322688103,836.395935058594,0.0,0.0,1.1721693277359,6.95548009872437,0.789546489715576,1108.66821289062,0.0,0.0,0.0,3.0,1050.65808105469,29.0,0.232307806611061,41.8199996948242,66.0,56.7812156677246,0.0,3.0,238.112442016602,751.185119628906,2.33999991416931,0.0,0.0,0.0,0.0,545.2431640625,27.5226745605469,0.0,0.281643688678741,1.0,40.7198448181152,0.248797312378883,0.0,0.0,-0.262195020914078,1.0,0.0,-0.286225348711014,0.0,0.888858377933502,0.0555555559694767,0.203986078500748,-0.0470779910683632,0.205950379371643,-0.0866204723715782,0.0,4.0,-0.00804044865071774,0.0,1.0,0.0,14.0,0.789870858192444,2.0,0.0,0.0,168.737945556641,194.122177124023,14.0,8.72412776947021,178.125995635986,0.282865166664124,0.0,0.0,3.70330786705017,0.0,0.0,0.142857142857143,0.0,58.3736991882324,2.0,1.06913506984711,0.0
-InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,16.0,0.534522473812103,0.0,9.47431087493896,10.0,0.0,0.0,116.435,3.33999991416931,18.8981494903564,0.0,0.428559958934784,1.0,0.0,0.0,0.0,0.0,0.452637612819672,12.0031032562256,2.0166757106781,0.0,0.0,2.0,0.270966678857803,18.0,2.0,0.0,8.0,1.0,34.9688529968262,1.71170926094055,10.9797325134277,2.17175650596619,18.0,-0.310033977031708,0.0,1.0,2.24169683456421,0.0,0.5,59.32,306.082214355469,3.0,11.8500003814697,16.0,-625.507080078125,4.59888172149658,0.226360261440277,1.0,1.44255018234253,21.5098609924316,-43.7082748413086,0.561352550983429,30.0,0.0,14.4735651016235,0.0,12.7550821304321,2046.05004882812,10.1120710372925,150.0,17.0665702819824,8.53294658660889,768.0,407.251037597656,0.0,26.4306735992432,6.44185304641724,832.254821777344,0.0,0.0,3.89177227020264,0.0816873982548714,45.0,,29.9205532073975,21.9541339874268,3.02065110206604,5.0,1.0,0.0,15.0,0.0,0.0,1.041219830513,11.2540121078491,3.35470008850098,0.0,6.67998,,1.0,2.0,218.338623046875,1.0,0.144641861319542,0.0,0.0,2.0,0.0,2659.0,24.638671875,0.0,-446.195007324219,12.2963764196863,0.0,-31.1785659790039,24.638671875,0.0,7.25925925925926,18.0,0.087630569934845,12.2963762283325,110.226661682129,13.0,0.088006854057312,7.25925922393799,17.54345703125,10.0389051437378,64.3554458618164,0.0,0.0,5.90689039230347,0.283165603876114,0.154523372650146,13.0,7.64330530166626,0.0,0.570912718772888,4.89270734786987,40.3961486816406,1.16671252250671,3.31338143348694,35.7783813476562,1.0,0.0307768266648054,2.07508087158203,1.0,50.5008659362793,3.93352317810059,32.0,1.06729102134705,0.0,53.2761383056641,603.106567382812,0.5,6.58551979064941,0.698325932025909,52.4316711425781,1948.3681640625,0.0,3.71375250816345,8.28720951080322,0.132530823349953,2230.51098632812,0.0,0.0,1.87707018852234,4.50565052032471,0.845476627349854,2973.07421875,0.0,0.0,0.0,4.0,3051.01879882812,52.0,0.328567415475845,59.3199996948242,150.0,209.079116821289,0.0,4.0,101.168815612793,2863.61865234375,3.66000008583069,0.200000002980232,0.0,0.0,0.0,1457.76196289062,91.0229873657227,0.0,0.534061372280121,0.0,65.6624069213867,0.429087281227112,0.0,0.0,-0.245716109871864,0.0,0.0,-0.876879155635834,0.0,0.678967833518982,0.268728733062744,-0.0447267293930054,-0.0612732879817486,0.310652732849121,0.105105876922607,0.0,2.0,-0.152193948626518,2.0,0.0,0.0,32.0,0.22506745159626,3.0,0.0,0.0,290.505706787109,593.675048828125,32.0,15.6606140136719,397.731989860535,0.151633962988853,4.0,0.0,5.35130596160889,1.0,0.0,0.25,0.0,129.120407104492,8.0,1.54374063014984,0.0
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,4.0,0.0,0.0,0.0,7.0,0.0,0.0,24.5665,-0.551999986171722,4.68339729309082,0.0,0.468236863613129,1.0,0.0,0.0,0.0,2.0,0.584457159042358,2.88612937927246,6.75252199172974,0.0,0.0,0.0,0.313268184661865,0.0,0.0,0.0,2.0,0.0,34.9693794250488,0.189651370048523,6.18443965911865,0.242444276809692,0.0,-0.322435289621353,0.0,1.0,0.0310684889554977,0.0,0.5,73.0,167.252227783203,0.0,11.998706817627,0.0,-178.895401000977,2.69861841201782,0.212185218930244,0.0,1.59572112560272,5.91421365737915,-39.763729095459,0.543027102947235,7.0,0.0,3.06066012382507,0.0,3.31066012382507,102.050003051758,1.0,28.0,1.0,0.75,38.0,218.124313354492,0.0,0.0,0.0,233.30891418457,2.0,0.0,0.0,0.181034445762634,4.0,0.0,15.4172420501709,28.8942642211914,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.323007196187973,0.254722088575363,-0.504700005054474,0.0387492142617702,1.2793,0.0,0.0,0.0,64.4550857543945,0.0,0.0,0.0,0.0,2.0,0.0,46.0,7.0,0.0,-68.9420928955078,2.34375,0.0,-15.3240079879761,7.0,0.0,6.0,0.0,0.0,2.34375,181.745391845703,0.0,0.0,6.0,4.52193832397461,2.65066123008728,15.7367582321167,2.0,0.0,3.80735492706299,0.202718585729599,0.47160467505455,4.0,1.90004992485046,0.0,0.566003084182739,0.817658960819244,22.6865749359131,0.605405032634735,0.495680689811707,16.836332321167,0.0,0.0749767050147057,0.0,0.0,14.8502597808838,0.75,6.0,0.0,2.0,11.6083335876465,203.631164550781,0.0,1.0,0.0,11.7959566116333,142.643493652344,0.0,0.0,0.25,0.292862862348557,135.089889526367,0.0,0.0,1.56066012382507,0.0,0.528395295143127,132.577819824219,0.353553384542465,0.0,0.0,1.0,78.4991912841797,13.0,0.0,67.3399963378906,28.0,12.9987411499023,1.0,3.0,50.8720893859863,42.5492057800293,1.12999999523163,0.0,0.0,0.0,0.0,412.204315185547,5.992112159729,0.0,0.31146028637886,0.0,68.6579895019531,0.433996915817261,0.0,0.0,-0.142596647143364,2.0,0.0,-0.464209347963333,0.0,0.597514271736145,0.0,0.0410176515579224,-0.10318149626255,0.0,-0.136529713869095,0.0,0.0,0.0823785588145256,0.0,0.0,0.0,6.0,9.13146018981934,3.0,0.0,0.0,84.0599975585938,89.9117813110352,6.0,11.1351718902588,138.445998191833,0.300515115261078,2.0,0.0,0.949411630630493,1.0,0.0,0.333333333333333,0.0,24.5312995910645,2.0,0.847856223583221,1.5
-InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,11.0,0.0,0.0,0.333333343267441,10.0,0.0,0.0,87.737,4.86399984359741,18.9272975921631,0.0,0.440830588340759,0.0,0.0,0.0,0.0,3.0,0.368320018053055,14.3423099517822,0.243950679898262,0.0,0.0,0.0,0.223501697182655,6.0,0.0,0.0,8.0,0.0,31.9743137359619,3.61812400817871,12.3536376953125,5.33788919448853,6.0,-0.321443617343903,0.0,0.0,5.1699104309082,0.0,0.454545468091965,110.96,165.939895629883,0.0,11.9984521865845,6.0,-186.766464233398,5.32711791992188,0.318318486213684,1.0,1.34794414043427,13.4328746795654,-13.4874935150146,0.538793563842773,18.0,0.0,8.63147068023682,1.0,7.16333723068237,1063.06005859375,5.31258821487427,82.0,5.62605857849121,4.07701110839844,293.0,440.539978027344,0.0,5.48213529586792,2.94942378997803,495.830688476562,0.0,0.0,1.71968936920166,0.103261366486549,23.0,0.0,33.2229347229004,15.2325057983398,1.14501130580902,2.0,0.833333313465118,0.0,10.0,0.0,0.0,2.46305584907532,7.23018312454224,2.68889999389648,0.335410207509995,5.8421,0.0,0.0,2.0,100.639205932617,0.0,0.0,0.0,0.0,4.0,0.0,666.0,16.0555555555556,0.0,-113.27010345459,8.22684310018904,0.0,-8.17989349365234,16.0555553436279,2.0,5.68047337278106,6.0,0.0277777779847383,8.22684288024902,8.71310043334961,4.0,0.0453609228134155,5.68047332763672,14.2630929946899,11.3133029937744,47.7230682373047,0.0,0.0,5.16992521286011,0.138980656862259,0.0143666779622436,10.0,10.6986331939697,0.0,0.726388454437256,8.20161628723145,43.5826110839844,0.817555069923401,6.32731533050537,40.3139381408691,0.0,0.0251162592321634,4.08583784103394,0.0,50.8699684143066,2.23138046264648,18.0,1.85509049892426,0.0,44.6661911010742,597.766784667969,0.327308803796768,3.50030946731567,1.38113188743591,42.0873527526855,1331.44104003906,0.0,4.34633207321167,3.84435725212097,0.198510691523552,1455.31396484375,0.0,0.0,1.33502495288849,1.13695240020752,0.985633313655853,1818.92041015625,0.176776692271233,0.0,0.0,5.0,1769.24841308594,37.0,0.0,110.959999084473,82.0,163.565368652344,1.0,5.0,274.600067138672,1576.5751953125,2.11999988555908,0.5,0.0,0.0,0.0,682.59716796875,70.9005584716797,0.0,0.288092643022537,0.0,28.7199993133545,0.273611545562744,0.0,0.0,-0.224306300282478,0.0,0.0,-0.307951629161835,0.0,0.802345514297485,0.0833333358168602,0.170600742101669,-0.0222389809787273,0.117851130664349,-0.111669637262821,0.0,3.0,-0.0166504085063934,1.0,0.0,0.0,18.0,0.174969911575317,1.0,0.0,0.0,267.178619384766,300.711334228516,18.0,9.23820781707764,303.305000305176,0.285534173250198,3.0,0.0,2.63052797317505,0.0,0.0,0.444444444444444,0.0,92.0572967529297,8.0,1.9544585943222,0.0
-InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,6.0,0.0,0.0,0.0,10.0,0.0,0.0,28.4664,-2.67899990081787,7.50278949737549,0.0,0.427572399377823,0.0,0.0,0.0,0.0,2.0,0.302507311105728,5.69450092315674,6.62666940689087,0.0,0.0,0.0,0.34332063794136,0.0,0.0,1.0,4.0,0.0,30.9745693206787,0.166378632187843,6.15963506698608,0.137022063136101,0.0,-0.338923841714859,0.0,2.0,0.0764297321438789,0.0,0.5,129.74,184.572250366211,0.0,11.9989995956421,0.0,-329.674774169922,2.67278838157654,0.319238364696503,0.0,1.28321325778961,8.19867038726807,-53.6598701477051,0.553133547306061,10.0,0.0,4.41650199890137,0.0,4.84673547744751,199.070007324219,1.70825111865997,42.0,0.5,1.04064047336578,87.0,191.349319458008,0.0,1.15470051765442,0.510310351848602,341.779663085938,4.0,0.0,0.61237245798111,0.0743812546133995,7.0,0.0,18.8016567230225,29.4830265045166,0.0,0.0,1.0,0.0,5.0,0.0,0.0,0.387556940317154,1.8722448348999,-1.36829996109009,0.0387492142617702,-2.6887,0.0,0.0,0.0,69.3846893310547,1.0,0.0,1.0,0.0,1.0,0.0,139.0,10.0,0.0,-123.931854248047,4.0,0.0,-20.1719017028809,10.0,0.0,9.14285714285714,0.0,0.0,4.0,286.929748535156,0.0,0.0,9.14285755157471,5.24350690841675,2.83726859092712,19.3543434143066,3.0,0.0,4.32192802429199,0.166634261608124,0.763270199298859,4.0,2.0553297996521,0.0,0.509013950824738,0.753125965595245,19.8827476501465,0.909178137779236,0.4094018638134,18.8811492919922,1.0,0.0784286633133888,0.181055873632431,0.0,18.9319267272949,1.03867518901825,9.0,0.0934911370277405,3.0,11.3461694717407,88.991828918457,0.0,0.984454214572906,0.0,9.23929977416992,209.307205200195,0.0,0.0,0.585025012493134,0.181984648108482,211.195068359375,0.0,0.0,1.96890842914581,0.0,0.236729770898819,228.426651000977,0.353553384542465,0.0,0.0,2.0,156.099716186523,18.0,0.0,116.669998168945,42.0,22.4708938598633,1.0,5.0,6.77707004547119,121.159225463867,1.01999998092651,0.0,0.0,0.0,0.0,671.454467773438,10.9950094223022,0.0,0.56227970123291,1.0,83.1428985595703,0.490986049175262,0.0,0.0,-0.267307162284851,3.0,0.0,-0.876977503299713,0.0,0.726770997047424,0.0,-0.163007602095604,-0.142742201685905,0.0,0.321017652750015,0.0,0.0,-0.0554516762495041,0.0,0.0,0.0,9.0,0.360908210277557,6.0,0.0,0.0,71.9323348999023,128.482345581055,9.0,11.0833053588867,161.008997917175,0.185113176703453,2.0,0.0,1.25022184848785,0.0,0.0,0.444444444444444,0.0,30.781099319458,4.0,0.55806690454483,2.58640933036804
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,5.0,0.0,0.0,1.65096366405487,4.0,0.0,1.65096366405487,48.4716,2.21499991416931,7.95612716674805,0.0,0.474325031042099,0.0,0.0,1.0,0.0,0.0,0.271440714597702,4.80267143249512,12.4841794967651,0.0,0.0,1.0,0.102106049656868,6.0,0.0,0.0,1.0,0.0,15.9982604980469,1.32165634632111,9.7400484085083,1.55267477035522,6.0,-0.386317282915115,1.0,0.0,1.56887185573578,0.0,0.400000005960464,40.46,112.326835632324,0.0,11.9962491989136,5.0,-111.553230285645,5.01655626296997,0.202733293175697,0.0,1.27138793468475,9.35337162017822,-24.7066879272461,0.525622189044952,12.0,0.0,5.40970230102539,0.0,5.86802673339844,544.02001953125,3.57036972045898,60.0,1.65096366405487,2.73935198783875,98.0,272.702606201172,0.0,5.85380077362061,2.07811546325684,270.824462890625,2.0,1.04004192352295,0.709433674812317,0.100690916180611,16.0,0.0,15.3048982620239,17.5597343444824,0.382482409477234,3.0,0.666666686534882,0.0,4.0,0.0,0.0,1.46125411987305,2.68238878250122,1.63779997825623,0.25,2.3953,0.0,0.0,0.0,43.249137878418,0.0,0.23514024913311,0.0,0.0,3.0,0.0721687823534012,183.0,10.0833333333333,0.0,-42.9512786865234,3.39506172839506,0.0,-9.51280212402344,10.0833330154419,0.0,2.49307479224377,6.0,0.0240562614053488,3.3950617313385,106.15943145752,3.0,0.0335447043180466,2.49307489395142,7.62647819519043,3.93524742126465,28.5391025543213,0.0,0.0,4.58496236801147,0.295664697885513,0.275717705488205,8.0,3.95145201683044,0.0,0.708264291286469,1.78814971446991,13.5489377975464,0.703386425971985,1.12474882602692,12.6641836166382,0.0,0.0456062108278275,0.644570469856262,0.0,19.3283672332764,2.55712699890137,12.0,0.211075142025948,2.0,17.6604595184326,278.870025634766,1.5,3.83925700187683,0.105498775839806,14.9925518035889,678.994995117188,0.0,2.29892826080322,5.20578670501709,0.219309434294701,764.336791992188,0.0,0.0,2.00825381278992,3.12012577056885,0.724282324314117,1050.95739746094,0.288675129413605,3.0,2.0,2.0,893.610046386719,26.0,0.436886727809906,40.4599990844727,60.0,34.0361976623535,0.0,2.0,160.375778198242,614.150024414062,2.33999991416931,0.0,0.117851130664349,0.0,0.0,382.377716064453,17.0294971466064,0.0,0.108915656805038,2.0,42.2664222717285,0.291735708713531,0.0,0.0,-0.0361627265810966,2.0,0.0,-0.289726495742798,0.0,0.744211971759796,0.0680413842201233,-0.00136778992600739,-0.0641683042049408,0.170103460550308,0.0017636037664488,0.0,3.0,-0.0529336780309677,0.0,0.0,0.0,12.0,4.63810443878174,0.0,0.0,0.0,104.99853515625,104.275398254395,12.0,6.76101493835449,152.107995986938,0.362886160612106,3.0,0.0,2.35234570503235,0.0,0.0,0.0833333333333333,0.0,52.0735015869141,1.0,0.801109731197357,0.200000002980232
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,5.0,0.0,0.0,1.65096366405487,2.0,0.0,0.0,44.0888,1.48099994659424,6.8544397354126,0.0,0.496854513883591,0.0,0.0,0.0,0.0,0.0,0.359319895505905,4.40607213973999,7.04897975921631,0.0,0.0,0.0,0.178614720702171,6.0,0.0,0.0,1.0,0.0,16.0168724060059,0.43682649731636,8.16389083862305,0.44450169801712,6.0,-0.323234558105469,0.0,2.0,0.444592177867889,0.0,0.400000005960464,97.86,162.455413818359,0.0,11.9989995956421,6.0,-154.552871704102,3.67611265182495,0.23210421204567,0.0,1.40123343467712,8.43072128295898,-24.2539844512939,0.545059025287628,11.0,0.0,5.10906076431274,0.0,4.80337953567505,214.050003051758,3.37654876708984,52.0,1.65096366405487,2.50549149513245,89.0,177.962127685547,0.0,5.85380077362061,1.89818668365479,169.305267333984,2.0,0.0,0.653482377529144,0.00222203810699284,14.0,0.0,7.58844900131226,16.789306640625,0.307529658079147,3.0,0.666666686534882,0.0,4.0,1.0,0.0,0.281375914812088,2.391352891922,-1.54639995098114,0.0,1.2824,0.0,0.0,0.0,55.3026733398438,0.0,0.0322748608887196,0.0,0.0,0.0,0.0,148.0,9.09090909090909,0.0,-52.6125068664551,3.6,0.0,-8.25648212432861,9.09090900421143,0.0,2.21453287197232,6.0,0.0240562614053488,3.59999990463257,41.7046432495117,3.0,0.0385360643267632,2.21453285217285,5.65046167373657,2.90413928031921,20.1315517425537,0.0,0.0,4.45943164825439,0.354972332715988,0.122510261833668,11.0,2.07536292076111,0.0,0.522776007652283,1.25118947029114,13.6289024353027,0.497345894575119,0.718813240528107,12.6054878234863,0.0,0.0493197441101074,0.427555739879608,0.0,17.4357643127441,1.85140001773834,11.0,0.120613142848015,0.0,16.6854667663574,298.712890625,0.0,2.5294976234436,0.0325636155903339,13.2938442230225,481.759552001953,0.0,0.0,3.35758996009827,0.152903541922569,535.915954589844,0.0,0.0,0.993793487548828,0.0,0.877489745616913,692.737670898438,0.0,0.0,0.0,4.0,587.988159179688,18.0,0.232307806611061,86.1800003051758,52.0,17.8424644470215,0.0,2.0,15.5067129135132,319.478485107422,1.57000005245209,0.0,0.0,0.0,2.0,323.858123779297,10.8247423171997,0.0,0.0961242616176605,2.0,41.0432891845703,0.477223992347717,0.0,0.0,0.00465727504342794,0.0,1.0,-0.454009711742401,0.0,0.524660468101501,0.0680413842201233,-0.0179443098604679,-0.0712477490305901,0.175366476178169,-0.0474402830004692,0.0,0.0,-0.0189049802720547,0.0,0.0,0.0,11.0,1.00019085407257,2.0,0.0,0.0,60.581428527832,57.6344833374023,11.0,5.71537399291992,146.084997177124,0.317841172218323,0.0,0.200000002980232,2.43313646316528,0.0,0.0,0.0909090909090909,0.577350258827209,11.3299999237061,1.0,0.0152308261021972,0.5
-InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,11.0,1.0,0.0,1.32180213928223,4.0,0.0,0.0,70.762,1.17200005054474,11.5116291046143,0.0,0.441551387310028,2.0,1.0,0.0,0.0,0.0,0.435980200767517,7.93869543075562,3.31360673904419,0.0,2.0,0.0,0.302104383707047,12.0,0.0,0.0,3.0,0.0,34.969856262207,1.26994800567627,11.3192415237427,1.31172931194305,12.0,-0.228324994444847,0.0,2.0,1.46287882328033,0.0,0.454545468091965,51.75,354.481292724609,0.0,11.8500003814697,12.0,-408.118988037109,6.08481884002686,0.267218023538589,0.0,1.43568933010101,13.1733617782593,-41.5990943908691,0.558157742023468,18.0,0.0,8.47116374969482,0.0,8.27539825439453,423.059997558594,6.07122993469238,92.0,7.8177809715271,4.48547697067261,310.0,233.454925537109,0.0,11.1876850128174,3.60697960853577,268.779724121094,0.0,0.0,2.21104073524475,0.100674122571945,25.0,0.0,17.9776554107666,24.4437103271484,1.22949576377869,4.0,0.833333313465118,0.0,10.0,0.0,0.0,0.8663010597229,5.09766101837158,2.25780010223389,0.0294996798038483,4.8419,0.0,0.0,1.0,208.412399291992,0.0,0.0722591653466225,0.0,0.0,0.0,0.00983322691172361,638.0,14.409972299169,0.0,-239.947937011719,5.96982167352538,0.0,-24.457612991333,14.4099721908569,0.0,3.99583766909469,12.0,0.0555555559694767,5.96982145309448,55.421516418457,8.0,0.0984206944704056,3.99583768844604,10.9784440994263,6.47629547119141,36.1203422546387,0.0,0.0,5.16992521286011,0.209701865911484,0.0942644998431206,16.0,5.18718290328979,0.0,0.397075265645981,3.33471846580505,41.8766670227051,0.457157969474792,2.04089665412903,32.5745506286621,0.0,0.0415754429996014,1.48363316059113,0.0,43.8001708984375,3.22751998901367,19.0,0.844115853309631,0.0,42.8070106506348,532.514709472656,0.0,4.29651832580566,0.369522958993912,32.5658416748047,1345.64794921875,0.0,0.0,5.41310501098633,0.262347221374512,1528.02380371094,0.0,0.0,1.97628879547119,0.0,0.905735492706299,2084.94384765625,0.20412415266037,0.0,0.0,3.0,1904.14294433594,26.0,0.348461717367172,51.75,92.0,64.883415222168,0.0,3.0,-121.026374816895,1502.93249511719,2.11999988555908,0.0,0.102062076330185,0.0,0.0,676.898742675781,31.1620807647705,0.0,0.29605770111084,0.0,66.0428009033203,0.602924764156342,0.0,0.0,-0.182741895318031,0.0,0.0,-0.694155216217041,0.0,0.691694736480713,0.16666667163372,0.0960194766521454,-0.0707544311881065,0.267258912324905,-0.0200872048735619,0.0,0.0,-0.0446663424372673,0.0,0.0,0.0,19.0,10.1539974212646,2.0,0.0,0.0,137.256607055664,158.025344848633,19.0,14.3713426589966,295.101994514465,0.198216676712036,0.0,0.0,2.4140100479126,2.0,0.0,0.157894736842105,0.0,79.9912033081055,3.0,1.15892314910889,0.5
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,3.0,0.0,0.0,0.0,0.0,0.0,0.0,26.442,12.1859998703003,,0.0,,0.0,0.0,0.0,0.0,0.0,,,,1.0,0.0,0.0,12.2837724685669,18.0,0.0,0.0,0.0,0.0,119.902191162109,0.0,6.39361190795898,0.0,18.0,-0.181186482310295,0.0,0.0,0.0,0.0,0.999000012874603,0.0,,0.0,11.8500003814697,0.0,,1.54799616336823,,18.0,,12.7279224395752,,,6.0,0.0,9.0,0.0,6.3639612197876,1258.01000976562,4.5,72.0,0.0,3.1819806098938,1640261632.0,,0.0,0.0,2.25,,0.0,0.0,0.0,,9.0,0.0,47.8105545043945,,0.0,0.0,999.0009765625,0.0,2.0,0.0,0.0,0.0,,,0.0,1.6866,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,125999996928.0,4.16666666666667,0.0,,2.22222222222222,0.0,,19.0,0.0,1.33333333333333,6.0,0.111111111938953,16.0555553436279,,18.0,0.0,14.222222328186,10.3923044204712,6.0,55.3830337524414,0.0,0.0,5.24792766571045,,,6.0,3.46410155296326,0.0,,2.0,115.686866760254,,1.15470051765442,18.0,0.0,,0.666666686534882,0.0,18.0,0.0,18.0,0.0,0.0,9.0,,0.0,0.0,0.0,0.0,704.031494140625,0.0,0.0,0.0,,701.635192871094,0.0,0.0,0.0,0.0,,701.635192871094,0.0,0.0,0.0,0.0,350.817596435547,43.0,0.0,0.0,24.0,,0.0,0.0,,0.0,3.32999992370605,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,,0.375,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,,0.0,0.0,0.0,,,6.0,,72.0659980773926,,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0
-InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,10.0,0.0,0.0,1.77103018760681,2.0,0.0,2.87443280220032,80.666,3.56800007820129,13.9339370727539,0.0,0.392934888601303,0.0,0.0,2.0,0.0,4.0,0.440552324056625,9.40173625946045,1.37388372421265,0.0,0.0,2.0,0.0939314141869545,6.0,3.0,0.0,4.0,0.0,15.9959239959717,3.44332981109619,10.4178600311279,4.40237998962402,6.0,-0.369983077049255,0.0,0.0,5.40420722961426,0.0,0.5,18.46,107.551239013672,2.0,11.8900003433228,4.0,-138.485748291016,6.38370943069458,0.256052374839783,4.0,1.32899415493011,14.3804693222046,-9.7840929031372,0.495507001876831,20.0,0.0,9.45174312591553,0.0,9.34809875488281,1924.02001953125,7.98821353912354,112.0,7.78182458877563,6.19156312942505,345.0,455.590637207031,0.0,10.0454368591309,5.05755996704102,586.630249023438,0.0,4.73958206176758,3.20818495750427,0.12020231038332,31.0,0.0,32.2553825378418,16.8489589691162,1.68083155155182,2.0,1.0,0.0,9.0,0.0,0.0,1.58112061023712,6.33327579498291,2.51659989356995,0.142258897423744,4.2478,0.0,0.0,2.0,60.5666046142578,0.0,0.486932307481766,0.0,0.0,5.0,0.082981824874878,819.0,14.9173553719008,0.0,-77.9871215820312,5.32525951557093,0.0926977023482323,-5.50983190536499,14.9173555374146,0.0,2.60302457466919,6.0,0.366508632898331,5.32525968551636,13.2996301651001,4.0,0.747251510620117,2.60302448272705,13.1090250015259,7.8144884109497,50.6206169128418,0.0,0.0,5.32192802429199,0.205061197280884,0.0236168373376131,6.0,7.06445741653442,0.0,0.80901575088501,5.44647932052612,21.5489387512207,1.04170954227448,3.76619219779968,23.3283672332764,0.0,0.0299195647239685,2.85960912704468,0.0,36.988826751709,5.3557710647583,22.0,1.70617842674255,0.0,34.0991134643555,549.842224121094,1.08657336235046,7.63768339157104,0.676883399486542,23.9925518035889,1370.97106933594,0.0,6.39328908920288,10.0710296630859,0.0722443535923958,1636.99304199219,0.0,0.0,2.24775695800781,4.39169979095459,0.97638314962387,2461.25610351562,0.246399641036987,2.59878993034363,0.0,2.0,2071.79272460938,46.0,0.827156782150269,,112.0,106.323921203613,0.0,2.0,348.039398193359,1477.51232910156,3.22000002861023,0.333333343267441,0.174230858683586,0.0,0.0,725.116027832031,47.3962440490723,0.0,0.332660377025604,0.0,26.6330509185791,0.190984264016151,0.160557135939598,0.5,-0.140425428748131,0.0,0.0,-0.245916277170181,0.0,0.827644348144531,0.654243350028992,-0.1067750826478,-0.0173741169273853,1.39050257205963,0.132175609469414,0.0,4.0,-0.0631379187107086,2.0,0.0,0.0,22.0,0.0,2.0,2.0,0.0,256.562164306641,330.356048583984,22.0,9.48835468292236,248.195993423462,0.287156075239182,0.0,0.0,2.85730981826782,0.0,0.0,0.181818181818182,0.0,83.3276977539062,4.0,1.67489147186279,0.0
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,7.0,0.0,0.0,0.333333343267441,12.0,0.0,0.0,67.752,1.54799997806549,13.8427619934082,0.0,0.50687962770462,0.0,0.0,0.0,0.0,0.0,0.353576809167862,11.6099004745483,0.757293701171875,0.0,0.0,0.0,0.108664907515049,0.0,0.0,0.0,5.0,0.0,31.9750728607178,2.79835605621338,13.5535764694214,2.04103374481201,0.0,-0.308454602956772,0.0,0.0,1.99655795097351,0.0,0.428571432828903,121.26,198.35920715332,0.0,11.9935512542725,0.0,-136.583480834961,7.18313646316528,0.379023671150208,0.0,1.53813099861145,9.723614692688,-5.99849033355713,0.677674531936646,12.0,0.0,5.44726467132568,2.0,5.01995182037354,397.059997558594,3.35349273681641,50.0,0.0,1.19245004653931,122.0,249.208999633789,0.200000002980232,0.0,0.799572467803955,171.596939086914,0.0,0.0,0.607122421264648,0.0388665646314621,13.0,0.0,21.6384830474854,10.5666904449463,0.222222223877907,0.0,0.75,0.0,6.0,0.0,0.0,1.02779829502106,9.95907402038574,3.15580010414124,0.0,2.0608,0.0,0.0,0.0,88.7792739868164,0.0,0.580584764480591,0.0,0.0,0.0,0.0,226.0,12.0,0.0,-61.130428314209,5.61224489795918,0.0,-2.68473362922668,12.0,2.0,5.32544378698225,0.0,0.0,5.61224508285522,3.71100640296936,0.0,0.0,5.32544374465942,10.4639129638672,5.64440631866455,32.361515045166,0.0,0.0,4.58496236801147,0.122435197234154,0.00829148758202791,3.0,5.23244476318359,0.0,0.556806743144989,4.20304012298584,37.2309875488281,0.383398413658142,1.94427692890167,24.8040046691895,2.0,0.0236091185361147,1.28772461414337,0.0,38.0489349365234,2.41421365737915,11.0,0.840137720108032,0.0,42.8407173156738,443.857208251953,1.30139529705048,1.19245004653931,0.224719107151031,18.3510818481445,1310.77294921875,0.0,0.0,1.2142448425293,0.156112372875214,1365.89172363281,2.0,0.0,1.13807117938995,2.52982211112976,0.991708517074585,1562.30541992188,0.0,0.0,0.0,6.0,1346.36462402344,24.0,0.471404522657394,121.26000213623,50.0,51.2645263671875,0.0,6.0,50.8497848510742,912.896911621094,1.46000003814697,0.0,0.0,0.0,0.0,308.180419921875,26.8351650238037,0.0,0.177577093243599,0.0,16.5651817321777,0.443193256855011,0.0,0.0,-0.155359894037247,0.0,0.0,-0.305167973041534,0.0,0.642698407173157,0.0,0.0841490626335144,-0.0134024051949382,0.0,0.00510031124576926,0.0,4.0,-0.070487879216671,0.0,0.0,0.0,11.0,0.942628502845764,2.0,0.0,0.0,111.538024902344,76.8013381958008,11.0,4.72931480407715,228.348003387451,0.389582335948944,0.0,0.0,1.69484126567841,0.0,0.0,0.454545454545455,0.0,69.2407989501953,5.0,0.538020610809326,0.0
-InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,9.0,0.5,0.0,4.38093566894531,5.0,1.0,0.0,66.8588,2.0460000038147,13.7143621444702,0.0,0.343680530786514,0.0,0.0,0.0,0.0,0.0,0.336495161056519,10.1576471328735,5.42314100265503,0.0,0.0,2.0,0.28332108259201,6.0,0.0,0.0,3.0,0.0,15.9959230422974,1.09283721446991,10.0559377670288,1.8691246509552,6.0,-0.325537025928497,0.0,0.0,1.56872057914734,0.0,0.444444447755814,45.06,117.529556274414,0.0,11.99338722229,4.0,-156.056518554688,4.72218370437622,0.305493235588074,0.0,1.14833438396454,12.2925291061401,-16.3017597198486,0.468158632516861,16.0,0.0,7.4515962600708,0.0,6.86248731613159,916.039978027344,4.92679405212402,76.0,0.5,4.26518583297729,214.0,384.381378173828,0.0,5.60977554321289,2.198317527771,510.384155273438,1.0,0.0,1.79931449890137,0.0790570974349976,23.0,0.0,24.893726348877,21.3946990966797,0.863933205604553,4.0,0.800000011920929,0.0,8.0,0.0,0.0,0.677049815654755,3.44325137138367,1.8555999994278,0.0,2.292,0.0,0.0,1.0,58.989372253418,0.0,0.120451420545578,0.0,0.0,2.0,0.0,450.0,14.0625,0.0,-78.3264770507812,6.07438016528926,0.0,-8.18203163146973,14.0625,0.0,3.76923076923077,6.0,0.020833333954215,6.07438039779663,82.5748596191406,2.0,0.0594887882471085,3.76923084259033,10.4045896530151,5.07540988922119,36.9262733459473,0.0,0.0,5.0,0.180285260081291,0.164520934224129,11.0,3.90834641456604,0.0,0.765835821628571,2.31221318244934,18.268913269043,1.01688182353973,1.83155691623688,17.8272018432617,1.0,0.0426264852285385,0.696482062339783,0.0,24.8779563903809,2.61187124252319,16.0,0.450664043426514,1.0,25.4913864135742,419.336090087891,2.03703689575195,4.71788215637207,0.169980317354202,24.1590156555176,921.848571777344,0.0,2.74640130996704,4.89630651473999,0.213337615132332,1033.14611816406,1.0,0.142857149243355,1.40864825248718,7.68199014663696,0.835479080677032,1394.52294921875,0.0,0.0,0.0,4.0,1395.05151367188,34.0,0.268245965242386,45.060001373291,76.0,79.752799987793,0.0,4.0,266.851837158203,1136.58337402344,2.33999991416931,0.0,0.0,0.0,0.0,666.440673828125,38.8085784912109,0.0,0.361986547708511,1.0,37.696460723877,0.234164163470268,0.0,0.0,-0.314765930175781,1.0,0.0,-0.310924738645554,0.0,0.865017592906952,0.0555555559694767,0.221973538398743,-0.0324793867766857,0.182469829916954,-0.104654677212238,0.0,5.0,-0.0337714366614819,0.0,1.0,0.0,16.0,1.16739737987518,3.0,0.0,0.0,192.925231933594,256.167388916016,16.0,10.7382335662842,204.143995285034,0.24507962167263,0.0,0.0,2.47249722480774,0.0,0.0,0.1875,0.0,67.7108001708984,3.0,1.08421754837036,0.0
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,7.0,0.0,0.0,3.14734530448914,2.0,0.0,0.0,44.6934,1.31900000572205,7.81775283813477,0.0,0.51246565580368,0.0,0.0,0.0,0.0,0.0,0.244323551654816,5.36398839950562,7.20675468444824,0.0,0.0,1.0,,6.0,0.0,0.0,2.0,0.0,,0.551549732685089,,0.561210513114929,6.0,,0.0,3.0,0.494060397148132,0.0,0.428571432828903,111.97,205.088973999023,0.0,,5.0,-252.526153564453,,0.264596879482269,0.0,1.2423974275589,10.0080718994141,-36.2352714538574,0.485608220100403,13.0,0.0,6.01974439620972,0.0,5.70230436325073,205.059997558594,4.07534074783325,62.0,1.65096366405487,3.05712747573853,135.0,177.652221679688,0.0,6.83080291748047,1.92928433418274,218.743270874023,2.0,0.0,1.22185516357422,0.00178875052370131,18.0,0.0,8.11324214935303,23.584321975708,0.868330419063568,3.0,0.75,0.0,6.0,1.0,0.0,0.312949061393738,1.07391774654388,-1.03629994392395,0.0,0.0637000000000001,0.0,0.0,0.0,78.4960021972656,1.0,0.0496550165116787,0.0,0.0,0.0,0.0,246.0,11.0769230769231,0.0,-96.6521682739258,4.48148148148148,0.0,-13.8687314987183,11.0769233703613,0.0,2.72108843537415,6.0,0.0240562614053488,4.48148155212402,135.255874633789,3.0,0.0366753078997135,2.72108840942383,6.42857313156128,3.29319500923157,21.7287578582764,1.0,0.0,4.70043992996216,0.312082082033157,0.353387296199799,13.0,2.33381581306458,0.0,0.464157551527023,1.4763765335083,16.8178520202637,0.571517467498779,0.858450591564178,15.1034860610962,1.0,0.0616195015609264,0.466823786497116,0.0,21.5420475006104,2.486496925354,13.0,0.211075484752655,1.0,21.4876613616943,247.485321044922,0.0,3.18600940704346,0.0781631097197533,18.4560260772705,555.133056640625,0.0,0.0,3.51411080360413,0.237287178635597,628.626892089844,0.0,0.0,1.20511829853058,0.0,0.646612703800201,830.966979980469,0.0,0.0,0.0,4.0,761.833862304688,19.0,0.398974478244781,97.4599990844727,62.0,21.1968421936035,0.0,3.0,-27.4367561340332,480.485900878906,1.57000005245209,0.0,0.0,0.0,1.0,471.269439697266,13.1960821151733,0.0,0.273471415042877,1.0,59.8195953369141,0.535842418670654,0.0,0.0,-0.0995837524533272,1.0,1.0,-0.659783065319061,0.0,0.731397449970245,0.0680413842201233,0.0233176965266466,-0.0946730375289917,0.146608799695969,-0.0592423751950264,0.0,0.0,0.036413986235857,0.0,0.0,0.0,13.0,3.43268656730652,3.0,0.0,0.0,67.9948272705078,83.7220611572266,13.0,9.02669143676758,176.086996078491,0.266094893217087,0.0,0.0,2.43978047370911,0.0,0.0,0.153846153846154,0.25,14.3271999359131,2.0,0.0139840096235275,1.30139529705048
-InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,9.0,0.0,0.0,3.14734530448914,6.0,0.0,0.0,77.579,1.74500000476837,11.8938903808594,0.0,0.487685054540634,2.0,0.0,0.0,1.0,5.0,0.424144059419632,5.52438163757324,3.11549520492554,0.0,0.0,1.0,0.12763512134552,6.0,0.0,1.0,6.0,0.0,34.970157623291,1.22619640827179,10.8680448532104,1.72813856601715,6.0,-0.367441564798355,0.0,0.0,1.8248518705368,0.0,0.444444447755814,27.05,244.192016601562,1.0,11.9985179901123,6.0,-362.457489013672,5.20728969573975,0.0983541458845139,1.0,1.33144521713257,13.6649255752563,-32.0228385925293,0.419616103172302,19.0,0.0,9.20270824432373,0.0,7.84785556793213,1102.05004882812,6.14264965057373,92.0,9.37767028808594,5.03637409210205,280.0,370.904174804688,0.0,11.8114175796509,3.3944194316864,550.538024902344,1.0,0.0,2.46581244468689,0.124539203941822,24.0,0.0,25.0737266540527,21.2962379455566,1.52085471153259,3.0,0.800000011920929,0.0,8.0,0.0,0.0,0.677426218986511,4.38023042678833,2.0929000377655,0.0,4.1338,0.0,0.0,1.0,150.201583862305,1.0,0.0786107331514359,0.0,0.0,4.0,0.0,721.0,15.39,0.0,-222.946228027344,7.69526627218935,0.079056940972805,-19.6971263885498,15.3900003433228,0.0,4.5,11.0,0.0799579620361328,7.69526624679565,27.7262077331543,3.0,0.100718222558498,4.5,12.2526407241821,7.06551456451416,44.0042724609375,0.0,0.0,5.24792766571045,0.410988599061966,0.0450762137770653,6.0,5.35523653030396,0.0,0.603001892566681,3.65130186080933,35.9199523925781,0.895043790340424,2.66158413887024,25.3985843658447,0.0,0.0346226133406162,1.52466058731079,0.0,35.6617698669434,2.16528463363647,20.0,1.00441408157349,0.0,35.6408004760742,587.369995117188,0.0,3.51384210586548,0.518423974514008,42.4930610656738,1304.86437988281,0.0,1.90865612030029,4.36996507644653,0.0831072181463242,1477.19299316406,1.0,0.5,1.03125095367432,0.718608200550079,0.954923808574677,1940.74572753906,0.0,0.0,0.0,2.0,1833.34228515625,37.0,0.164266422390938,,92.0,94.3229293823242,0.0,3.0,126.71216583252,1696.07177734375,2.45000004768372,0.0,0.0,0.0,0.0,912.995544433594,42.428352355957,0.0,0.386661142110825,0.0,53.3190765380859,0.396998107433319,0.144337564706802,0.0,-0.240159466862679,0.0,0.0,-0.589269578456879,1.0,0.614713251590729,0.170103460550308,0.0162620153278112,-0.0520615130662918,0.234292045235634,0.082661084830761,0.0,0.0,-0.103683397173882,0.0,0.0,0.0,20.0,1.74657678604126,3.0,1.0,0.0,228.141754150391,338.633850097656,20.0,13.099235534668,283.072993278503,0.247503951191902,3.0,0.0,4.88825368881226,2.0,0.0,0.3,0.0,83.6129989624023,6.0,1.48125576972961,0.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.0,0.0,0.0,0.0,3.0,0.0,0.0,16.05,1.54900002479553,2.08433222770691,0.0,0.567940950393677,1.0,0.0,0.0,1.0,0.0,0.599945545196533,1.37340795993805,52.8239517211914,0.0,0.0,0.0,0.0834903791546822,0.0,0.0,0.0,0.0,0.0,34.9693794250488,0.0,5.86817216873169,0.0,0.0,-0.193793177604675,0.0,0.0,0.0,0.0,0.5,0.0,151.507949829102,0.0,11.998706817627,0.0,-33.4741859436035,4.77382135391235,0.244189888238907,0.0,1.80233669281006,2.70710682868958,-17.1956043243408,0.634450256824493,3.0,0.0,1.41421353816986,0.0,0.70710676908493,19.0100002288818,0.0,6.0,0.0,0.0,6.0,172.385375976562,0.0,0.0,0.0,38.0868453979492,0.0,0.0,0.0,7.51464002135549e-10,0.0,0.0,3.69962096214294,8.92767333984375,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.00400400161743,1.00199997425079,0.0,1.3687,0.0,0.0,0.0,49.0724143981934,2.0,0.0,0.0,0.0,0.0,0.0,4.0,3.0,0.0,-10.8420648574829,2.0,0.0,-5.56954145431519,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.41835045814514,1.06290197372437,7.70037889480591,0.0,0.0,2.58496260643005,0.341080158948898,0.0,2.0,0.462910056114197,0.0,0.532228827476501,0.0,10.7127532958984,0.117590703070164,0.0,3.95173740386963,0.0,0.0275636222213507,0.0,0.0,2.95173740386963,0.0,2.0,0.0,0.0,0.0,323.893341064453,0.0,0.0,0.0,0.0,81.0053176879883,0.0,1.0,0.0,0.369666755199432,56.6020469665527,0.0,0.0,0.0,0.0,1.0,23.3460159301758,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,6.0,3.06072163581848,0.0,0.0,20.877420425415,0.0,1.57000005245209,0.0,0.0,0.0,0.0,71.5610275268555,0.976389229297638,0.0,0.0278811901807785,0.0,26.1232776641846,0.467771142721176,0.0,0.0,-0.0112892696633935,0.0,0.0,-0.103349409997463,1.0,0.716221928596497,0.0,-0.00265132472850382,-0.0530903302133083,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,10.6474771499634,0.0,0.0,0.0,55.83447265625,12.3360748291016,2.0,2.89161396026611,59.4749984741211,0.631549954414368,2.0,0.0,0.710924386978149,1.0,0.0,0.0,0.0,14.7774000167847,0.0,1.56630075576203e-09,0.0
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,6.0,0.0,2.0,2.38110160827637,3.0,0.0,0.0,52.77,4.55900001525879,7.66845941543579,0.0,0.554130077362061,0.0,0.0,0.0,0.0,0.0,0.101440638303757,4.47366380691528,9.40807342529297,0.0,0.0,2.0,,10.0,0.0,0.0,1.0,0.0,,0.584611296653748,,0.79638934135437,11.0,,0.0,2.0,0.87075275182724,0.0,0.5,45.82,210.843444824219,0.0,,8.0,-135.361373901367,,0.187538728117943,0.0,1.21470499038696,9.25914859771729,-18.0559101104736,0.559134304523468,13.0,0.0,6.2876935005188,0.0,5.54716634750366,285.029998779297,4.48649168014526,66.0,8.73702907562256,3.81595873832703,130.0,196.963989257812,0.0,10.127366065979,3.07484126091003,126.450759887695,0.0,0.0,1.70910620689392,0.0109973009675741,19.0,0.0,8.90844917297363,12.3206615447998,1.1527236700058,1.0,1.0,0.0,5.0,1.0,0.0,0.257319629192352,0.00217155995778739,-0.0465999990701675,0.0,3.2712,0.0,0.0,0.0,85.9835205078125,0.0,0.0534484498202801,0.0,0.0,0.0,0.0,226.0,9.55102040816327,0.0,-55.2013702392578,4.02216066481994,0.0,-7.36333465576172,9.55102062225342,0.0,1.92,11.0,0.0518340393900871,4.02216053009033,0.0,7.0,0.068462461233139,1.91999995708466,6.80516195297241,3.91012239456177,24.9715518951416,0.0,0.0,4.70043992996216,0.405617743730545,0.0,13.0,2.75538396835327,0.0,0.482982814311981,1.96331775188446,14.9089260101318,0.310074687004089,1.3675183057785,15.2731170654297,0.0,0.0302119590342045,0.900191307067871,0.0,20.7710227966309,1.88458144664764,14.0,0.399133712053299,0.0,20.8269233703613,407.807434082031,0.0,3.02254009246826,0.210860431194305,17.4911079406738,698.903930664062,0.0,0.0,4.2090048789978,0.208939373493195,813.083618164062,0.0,0.0,0.772165536880493,0.0,1.0,1100.84362792969,0.0,0.0,0.0,2.0,1024.65747070312,20.0,0.259679704904556,34.1399993896484,66.0,23.3967113494873,0.0,0.0,-13.8794584274292,652.684997558594,2.23000001907349,0.0,0.0,0.0,0.0,261.812133789062,14.5547533035278,0.0,0.0570435300469398,0.0,30.3765716552734,0.517017185688019,0.0,0.0,0.000557311635930091,0.0,1.0,-0.331924736499786,0.0,0.840919554233551,0.151374712586403,-0.0162229556590319,-0.0442755818367004,0.24254684150219,-0.0115078771486878,0.0,0.0,-0.00129119679331779,0.0,0.0,0.0,14.0,1.14332985877991,0.0,0.0,0.0,80.323371887207,51.5675621032715,14.0,5.02445697784424,166.114995956421,0.197343394160271,0.0,0.0,3.11046314239502,0.0,0.0,0.0714285714285714,0.0,2.88579988479614,1.0,0.0843323543667793,0.5
-InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,9.0,0.0,0.0,1.19055080413818,4.0,3.0,0.0,59.6975,3.0,11.6707668304443,0.0,0.443505674600601,0.0,0.0,0.0,0.0,1.0,0.455883741378784,9.12268733978271,4.44182443618774,0.0,0.0,0.0,,6.0,0.0,1.0,3.0,0.0,,0.419836312532425,,0.503469109535217,6.0,,0.0,0.0,0.357917159795761,0.0,0.444444447755814,98.64,182.163726806641,0.0,,6.0,-238.461563110352,,0.336252421140671,0.0,1.50108730792999,10.5102252960205,-24.3168449401855,0.60169792175293,15.0,0.0,7.34333658218384,0.0,6.23109436035156,415.059997558594,4.67089414596558,72.0,5.69588470458984,3.90320348739624,228.0,293.351501464844,0.0,5.75657844543457,2.43085741996765,384.012023925781,2.0,0.0,1.33397555351257,0.0779005959630013,15.0,0.0,15.4188632965088,25.00710105896,0.893950521945953,1.0,0.800000011920929,0.0,8.0,0.0,0.0,0.301312297582626,0.266359210014343,0.516099989414215,0.0,2.1957,0.0,0.0,0.0,86.6216278076172,1.0,0.0,1.0,0.0,1.0,0.0,411.0,11.484375,0.0,-113.392105102539,5.915,0.0707106813788414,-11.5630302429199,11.484375,0.0,3.8109640831758,11.0,0.067430354654789,5.91499996185303,80.8330917358398,5.0,0.032022051513195,3.81096410751343,8.47770118713379,4.9884729385376,29.94313621521,0.0,0.0,4.90689039230347,0.140429496765137,0.169990539550781,14.0,3.46341633796692,0.0,0.616912961006165,2.16759896278381,23.3421745300293,0.807570397853851,1.3986439704895,21.3062553405762,2.0,0.0525894835591316,0.644287526607513,0.0,28.3607444763184,1.14638590812683,16.0,0.269269406795502,1.0,18.7186870574951,394.682159423828,0.0,1.91570425033569,0.149924233555794,20.6632518768311,898.305236816406,2.16745042800903,0.0,1.96180355548859,0.168443113565445,993.48828125,0.0,0.0,0.696923434734344,0.0,0.830009460449219,1223.16967773438,0.0,0.0,0.0,5.0,915.996765136719,24.0,0.0,,72.0,49.9993095397949,0.0,6.0,111.187797546387,806.70068359375,1.78999996185303,0.0,0.0,0.0,0.0,622.473571777344,24.7353744506836,0.0,0.257276147603989,2.0,49.3239479064941,0.383087038993835,0.144337564706802,0.0,-0.151150017976761,2.0,0.0,-0.501480400562286,0.0,0.790728747844696,0.20412415266037,0.0412155240774155,-0.051137886941433,0.131094351410866,0.0456386096775532,0.0,0.0,-0.164017975330353,0.0,1.0,0.0,16.0,5.73105955123901,5.0,1.0,0.0,139.493118286133,182.603576660156,16.0,11.8912572860718,212.192997932434,0.256106972694397,0.0,0.0,1.63891994953156,0.0,0.0,0.1875,0.0,18.7709999084473,3.0,0.909159719944,0.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,5.0,0.0,0.0,9.1254653930664,0.0,0.0,0.0,56.502,4.27799987792969,5.68488311767578,0.0,0.4656662940979,6.0,0.0,0.0,0.0,0.0,0.455987989902496,2.84247040748596,9.38847541809082,0.0,0.0,0.0,0.167216703295708,6.0,0.0,0.0,0.0,0.0,34.9739570617676,2.77899146080017,11.3837738037109,3.65978360176086,6.0,-0.167001381516457,0.0,0.0,4.78164720535278,0.0,0.200000002980232,0.0,337.448944091797,0.0,11.9985628128052,6.0,-254.301681518555,7.47172689437866,0.125003784894943,0.0,1.38731706142426,9.46410179138184,-42.3836135864258,0.465662807226181,12.0,0.0,5.46410179138184,0.0,5.154700756073,12.0600004196167,4.97606754302979,60.0,0.0,2.87293410301208,102.0,31.6687927246094,0.0,0.0,1.65868926048279,23.8656177520752,0.0,0.0,0.829344630241394,1.20191745445197e-09,21.0,0.0,2.51999998092651,3.97760272026062,0.222222223877907,6.0,0.25,0.0,4.0,0.0,0.0,0.85042005777359,13.0725631713867,3.61560010910034,0.0,5.607,0.0,0.0,0.0,124.558387756348,0.0,0.482142865657806,0.0,0.0,0.0,0.0,174.0,10.0833333333333,0.0,-93.8672637939453,3.39506172839506,0.0,-15.6445436477661,10.0833330154419,0.0,1.5625,6.0,0.015625,3.3950617313385,0.0,0.0,0.106302507221699,1.5625,9.80336093902588,4.90168046951294,23.6399993896484,0.0,0.0,4.58496236801147,0.499994963407516,0.0,6.0,4.15168046951294,0.0,0.085795909166336,4.0044116973877,58.2765197753906,0.0646558403968811,2.00220584869385,23.7104244232178,0.0,0.0107759730890393,1.00110292434692,0.0,41.4208488464355,3.64273452758789,12.0,0.45367643237114,0.0,90.6973724365234,369.117736816406,0.0,4.97606754302979,0.120535716414452,69.986946105957,1112.02917480469,0.0,0.0,7.01965713500977,0.16666667163372,1287.06384277344,0.0,0.0,1.15470051765442,0.0,1.0,1797.39135742188,0.0,0.0,0.0,0.0,1744.31628417969,12.0,0.666666686534882,0.0,60.0,13.7643575668335,0.0,0.0,-305.780151367188,845.620544433594,1.46000003814697,0.0,0.0,0.0,0.0,278.167297363281,8.07947444915771,0.0,0.189304560422897,0.0,46.3612174987793,0.914204061031342,0.0,0.0,-3.46944695195361e-18,0.0,0.0,-0.688944637775421,0.0,0.374626159667969,0.0370370373129845,-0.0946522802114487,-0.11482410877943,0.222222223877907,-0.0473261401057243,0.0,0.0,3.46944695195361e-18,0.0,0.0,0.0,12.0,0.74952620267868,0.0,0.0,0.0,11.6895122528076,8.80922222137451,12.0,1.46820378303528,284.783992767334,0.16666667163372,0.0,0.0,2.8424129486084,6.0,0.0,0.0,0.0,59.2529983520508,0.0,6.83276057955595e-09,0.0
-InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,14.0,1.8318430185318,0.0,7.98217487335205,7.0,1.0,0.0,93.167,0.97000002861023,18.1108322143555,0.0,0.431539624929428,4.0,1.0,0.0,0.0,0.0,0.308357000350952,10.5551738739014,2.50071430206299,0.0,2.0,1.0,0.373228877782822,12.0,0.0,1.0,10.0,0.0,31.9720726013184,1.39180076122284,12.2582035064697,1.88547956943512,12.0,-0.33505117893219,0.0,3.0,1.98734414577484,0.0,0.5,157.68,363.56591796875,2.0,11.9974021911621,6.0,-1261.765625,2.97610688209534,0.18710745871067,0.0,1.2522577047348,23.1814346313477,-71.5502014160156,0.5123610496521,31.0,0.0,14.5120763778687,0.0,14.038197517395,1006.15997314453,9.41777324676514,154.0,3.10826730728149,8.42908096313477,704.0,344.789306640625,0.0,9.16432857513428,5.84530067443848,1196.60095214844,2.0,0.0,4.29439067840576,0.139660641551018,46.0,0.0,35.7324829101562,37.3346977233887,2.49477934837341,5.0,1.0,0.0,13.0,0.0,4.0,0.827982544898987,2.77222490310669,1.66499996185303,0.0361295826733112,3.0708,0.0,0.0,3.0,257.533813476562,3.0,0.120112083852291,1.0,0.0,0.0,0.0104297120124102,2872.0,27.24609375,0.0,-893.778259277344,12.4592592592593,0.0,-50.6829605102539,27.24609375,0.0,8.69822485207101,12.0,0.0422115363180637,12.4592590332031,195.555572509766,5.0,0.0562153607606888,8.6982250213623,15.658763885498,8.6140718460083,49.543514251709,0.0,0.0,5.95419645309448,0.277529418468475,0.276069909334183,24.0,6.05782175064087,0.0,0.486746340990067,3.87954211235046,49.9971656799316,1.68926668167114,2.63299870491028,47.0432205200195,2.0,0.0527061820030212,1.57254135608673,0.0,66.2425689697266,4.76305818557739,32.0,0.821957111358643,1.0,65.1478652954102,512.799621582031,0.0,8.52832508087158,0.40568420290947,78.1131744384766,1746.84399414062,2.38110160827637,0.846259415149689,10.9171991348267,0.101156875491142,2029.23486328125,0.0,0.0,3.25765705108643,1.32432758808136,0.723930060863495,2839.3603515625,0.20412415266037,0.0,0.0,11.0,2918.36889648438,43.0,0.428855359554291,154.190002441406,154.0,244.767074584961,0.0,11.0,-18.776611328125,2872.54711914062,1.35000002384186,0.382096260786057,0.0833333358168602,0.0,0.0,2458.36645507812,92.4646453857422,0.0,1.45464694499969,2.0,108.884902954102,0.513253688812256,0.0,0.0,-1.18726825714111,2.0,0.0,-1.78126120567322,0.0,0.880033791065216,0.151374712586403,0.988088190555573,-0.101008929312229,0.234116762876511,-0.931849837303162,0.0,1.0,0.804948806762695,0.0,1.0,0.0,32.0,0.267224788665771,9.0,1.0,2.0,244.233306884766,847.618469238281,32.0,26.4462299346924,456.244990348816,0.0964939370751381,0.0,0.0,5.02628898620605,0.0,0.0,0.3125,0.0,95.3277969360352,10.0,2.52937054634094,1.42381393909454
-InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,16.0,0.534522473812103,0.0,7.59643507003784,7.0,0.0,4.08664894104004,108.156,4.05800008773804,17.0171699523926,0.0,0.488371223211288,4.0,0.0,2.0,0.0,0.0,0.377718895673752,11.066424369812,1.98030734062195,0.0,0.0,1.0,0.432591557502747,12.0,2.0,0.0,8.0,1.0,34.9688529968262,2.65281128883362,10.1149215698242,2.64596772193909,12.0,-0.31004136800766,1.0,1.0,2.83434271812439,0.0,0.5,59.32,383.822875976562,3.0,11.8500003814697,13.0,-899.699096679688,3.82022762298584,0.237732008099556,1.0,1.2850182056427,22.8111896514893,-61.849437713623,0.418928056955338,31.0,0.0,14.5350608825684,0.0,14.3701820373535,1774.07995605469,10.7517795562744,164.0,12.9015808105469,7.99652194976807,802.0,312.432403564453,0.0,18.8104515075684,6.24100828170776,732.3564453125,0.0,2.62383675575256,4.09077978134155,0.113637506961823,45.0,0.0,30.2499332427979,22.4022445678711,2.86434149742126,3.0,1.0,0.0,15.0,0.0,3.0,1.72739160060883,15.3914985656738,3.92319989204407,0.180165395140648,6.54398,0.0,1.0,2.0,267.238708496094,1.0,0.283230572938919,0.0,0.16666667163372,3.0,0.105062037706375,2982.0,25.6198347107438,0.512891709804535,-626.420227050781,10.5081216159933,0.407229274511337,-43.0629959106445,25.6198348999023,0.0,6.11862643080125,12.0,0.549978196620941,10.5081214904785,142.334869384766,9.0,0.551956474781036,6.53333330154419,17.4452991485596,9.79046726226807,60.5060653686523,0.0,0.0,5.95419645309448,0.236053138971329,0.204429134726524,13.0,8.17801570892334,0.0,0.448732554912567,5.42592525482178,45.9022827148438,1.05185043811798,3.28058481216431,38.523738861084,2.0,0.0321753323078156,2.18721675872803,1.0,59.7523536682129,6.26239585876465,33.0,1.15254080295563,0.0,64.0767974853516,553.92041015625,0.5,7.57810211181641,0.59084278345108,53.4645805358887,1809.13952636719,0.0,2.62408518791199,9.41362380981445,0.184516087174416,2135.46630859375,0.0,0.0,3.6721932888031,3.7276782989502,0.795570850372314,2785.6416015625,0.455341815948486,1.78885436058044,0.0,4.0,2722.4501953125,50.0,0.977823317050934,59.3199996948242,164.0,176.601959228516,0.0,4.0,-71.3904647827148,2581.1298828125,3.10999989509583,0.200000002980232,0.340206921100616,0.16666667163372,0.0,1632.05554199219,73.6214141845703,0.547409534454346,0.813556492328644,0.0,84.2516860961914,0.551267445087433,0.496193736791611,0.25,-0.402275860309601,0.0,0.0,-1.29219722747803,1.0,0.926299393177032,1.08287715911865,-0.0640037804841995,-0.0888315513730049,1.33655846118927,0.162132665514946,0.0,2.0,-0.106892615556717,3.0,0.0,0.0,33.0,0.0,3.0,0.0,0.0,217.53271484375,509.907043457031,33.0,15.5976819992065,430.703988075256,0.13219778239727,3.0,0.0,4.0169563293457,1.0,0.0,0.242424242424242,0.0,119.27449798584,8.0,1.93378865718842,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,5.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,36.462,1.97000002861023,4.60770845413208,0.0,0.525152504444122,2.0,0.0,0.0,0.0,0.0,0.622581303119659,2.56632423400879,23.0271263122559,0.0,0.0,0.0,0.120973698794842,6.0,0.0,0.0,0.0,0.0,34.9701538085938,0.436435788869858,8.44905281066895,0.344206035137177,6.0,-0.178569987416267,0.0,0.0,0.499412149190903,0.0,0.400000005960464,0.0,198.113418579102,0.0,11.9985628128052,6.0,-79.6290283203125,6.00330066680908,0.167722433805466,0.0,1.55406677722931,5.98312759399414,-20.4382591247559,0.406333029270172,8.0,0.0,3.78769373893738,0.0,3.3650438785553,88.0199966430664,2.30453038215637,36.0,3.30192732810974,1.4267463684082,58.0,150.031967163086,0.0,5.65685415267944,1.30473780632019,60.3033332824707,0.0,0.0,0.333333343267441,1.34552799457843e-10,7.0,0.0,5.21282815933228,9.99117755889893,0.0,2.0,0.666666686534882,0.0,4.0,0.0,0.0,0.377964466810226,4.58302450180054,2.14079999923706,0.0,2.9934,0.0,0.0,0.0,68.9722671508789,0.0,0.0,0.0,0.0,0.0,0.0,62.0,6.125,0.0,-27.7224788665771,2.52,0.0,-7.11548566818237,6.125,0.0,1.8,6.0,0.0277777779847383,2.51999998092651,0.0,4.0,0.0629940778017044,1.79999995231628,5.57718801498413,2.95526051521301,17.5871715545654,0.0,0.0,4.0,0.443036764860153,0.0,6.0,2.30930733680725,0.0,0.430946290493011,1.30749583244324,23.4255065917969,0.173213079571724,0.681525647640228,11.9034748077393,0.0,0.028698293492198,0.59917026758194,0.0,17.8069496154785,0.81649661064148,8.0,0.125988155603409,0.0,14.8069496154785,348.145385742188,0.0,0.760079681873322,0.0,5.90347480773926,452.600219726562,0.0,0.0,1.13807117938995,0.180951297283173,480.79052734375,0.0,0.0,0.577350258827209,0.0,1.0,564.630737304688,0.0,0.0,0.0,0.0,375.508026123047,12.0,0.0,0.0,36.0,9.84656238555908,0.0,0.0,-48.0814552307129,101.468994140625,1.89999997615814,0.0,0.0,0.0,0.0,139.932357788086,5.238853931427,0.0,0.0509229935705662,0.0,30.4294376373291,0.569053709506989,0.0,0.0,-0.0152897946536541,0.0,0.0,-0.228723496198654,0.0,0.551628649234772,0.0833333358168602,-0.00233003846369684,-0.0587061084806919,0.16666667163372,-0.00136178592219949,0.0,0.0,-0.0231314580887556,0.0,0.0,0.0,8.0,0.887745141983032,0.0,0.0,0.0,52.2329330444336,20.994327545166,8.0,3.47838234901428,142.971996307373,0.324440598487854,0.0,0.0,2.04138422012329,2.0,0.0,0.0,0.0,40.3881988525391,0.0,6.19980067284587e-10,0.0
-InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,8.0,0.666666686534882,0.0,5.79836463928223,6.0,0.0,0.0,57.2555,2.6949999332428,9.40437698364258,0.0,0.402210891246796,3.0,0.0,0.0,0.0,0.0,0.368601471185684,6.53211498260498,0.461048513650894,0.0,0.0,0.0,0.307406902313232,6.0,0.0,0.0,3.0,0.0,34.9708557128906,1.36522090435028,9.89486026763916,1.24924266338348,6.0,-0.348562806844711,0.0,1.0,1.73380899429321,0.0,0.5,49.36,308.0732421875,1.0,11.9962692260742,6.0,-414.636505126953,4.02648639678955,0.270936876535416,1.0,1.33988893032074,11.5854215621948,-51.4238128662109,0.569076597690582,15.0,0.0,6.9135913848877,0.0,6.62033891677856,274.059997558594,5.00685262680054,72.0,0.333333343267441,3.03159093856812,181.0,157.916732788086,0.0,6.03235626220703,2.52105569839478,212.540512084961,1.0,0.0,1.43489241600037,0.110721372067928,21.0,0.0,11.786449432373,12.2758159637451,0.699505209922791,4.0,1.0,0.0,7.0,0.0,0.0,0.720471560955048,2.44296908378601,1.56299996376038,0.0,2.164,0.0,0.0,1.0,143.559051513672,1.0,0.167235270142555,0.0,0.0,1.0,0.0,374.0,13.0666666666667,0.0,-193.216461181641,5.36507936507936,0.0,-23.9629802703857,13.0666666030884,0.0,3.5,6.0,0.020833333954215,5.36507940292358,115.665618896484,2.0,0.0793735086917877,3.5,9.89744091033936,5.08912324905396,29.4535503387451,1.0,0.0,4.90689039230347,0.194696143269539,0.248214825987816,7.0,4.01665639877319,0.0,0.33888441324234,2.64384078979492,40.4616661071777,0.456105321645737,1.41685914993286,22.1835803985596,1.0,0.0263435188680887,1.00280737876892,0.0,35.4774436950684,3.19981026649475,15.0,0.445324182510376,1.0,46.2324714660645,350.324371337891,0.0,2.98479056358337,0.17229925096035,34.4479637145996,930.577270507812,0.0,0.447213590145111,4.72616195678711,0.214238375425339,1047.67028808594,0.0,0.0,1.44280898571014,2.00414514541626,0.751785159111023,1391.07458496094,0.0,0.0,0.0,2.0,1304.79309082031,22.0,0.520220041275024,46.5299987792969,72.0,42.5266914367676,0.0,3.0,-150.156509399414,897.978942871094,1.78999996185303,0.0,0.0,0.0,0.0,627.177001953125,20.6684951782227,0.0,0.447163045406342,0.0,63.6996269226074,0.66111558675766,0.0,0.0,-0.157512053847313,1.0,0.0,-0.889797031879425,0.0,0.893836438655853,0.0555555559694767,-0.194338232278824,-0.110353901982307,0.205950379371643,0.164240017533302,0.0,1.0,-0.00204457435756922,0.0,0.0,0.0,15.0,0.323400378227234,2.0,0.0,0.0,73.5876159667969,99.041748046875,15.0,5.72040748596191,262.454993247986,0.245290100574493,3.0,0.0,1.83099579811096,3.0,0.0,0.2,0.0,62.492000579834,3.0,1.0412654876709,0.5
-InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,17.0,0.825481832027435,2.0,5.95735359191895,8.0,0.0,0.0,97.787,2.60599994659424,25.9790821075439,0.0,0.412306785583496,1.0,0.0,0.0,0.0,1.0,0.4105344414711,22.1251182556152,0.959405541419983,0.0,0.0,0.0,0.291034936904907,16.0,0.0,0.0,7.0,0.0,34.9688529968262,1.03859579563141,9.15907955169678,1.22557258605957,17.0,-0.332375556230545,0.0,1.0,1.36988759040833,0.0,0.470588237047195,70.54,288.038116455078,1.0,11.9882946014404,12.0,-593.681091308594,4.40750312805176,0.388738453388214,1.0,1.40132713317871,18.5182971954346,-41.1119918823242,0.57848584651947,26.0,0.0,12.5460453033447,0.0,11.2188606262207,1375.06994628906,9.03736305236816,132.0,7.44107437133789,7.10737991333008,710.0,396.637145996094,0.0,17.6330165863037,5.91156578063965,817.516723632812,0.0,0.0,3.66904950141907,0.055480819195509,38.0,0.0,28.3505191802979,21.8843784332275,2.8011519908905,4.0,0.888888895511627,0.0,16.0,0.0,0.0,0.672832727432251,3.9338755607605,1.98339998722076,0.0,4.4059,0.0,0.0,3.0,197.212554931641,3.0,0.0363085232675076,0.0,0.0,3.0,0.0,2011.0,20.7270408163265,0.0,-406.478759765625,9.97229916897507,0.0,-28.1483631134033,20.7270412445068,0.0,5.9972838388411,17.0,0.0662677958607674,9.97229957580566,107.044540405273,8.0,0.094033494591713,5.99728393554688,15.0645732879639,8.46217250823975,52.3634796142578,0.0,0.0,5.70043992996216,0.0928679257631302,0.156343519687653,18.0,5.86330652236938,0.0,0.579306960105896,3.6948127746582,37.5306053161621,1.1940211057663,2.40124607086182,32.9411239624023,1.0,0.0319631509482861,1.60073208808899,0.0,47.5494422912598,3.5709273815155,28.0,0.746604859828949,0.0,47.8535308837891,577.630676269531,0.200000002980232,4.87999296188354,0.442419350147247,39.8816719055176,1497.61169433594,0.333333343267441,2.49999976158142,6.86026287078857,0.141150578856468,1709.32800292969,0.0,0.0,1.7057853937149,2.48815250396729,0.843656480312347,2289.68432617188,0.0,0.0,0.0,6.0,2235.75927734375,43.0,0.25,,132.0,191.6640625,0.0,6.0,108.599021911621,1836.17663574219,2.77999997138977,0.608220219612122,0.0,0.0,0.0,1411.19775390625,88.7468185424805,0.0,0.740772068500519,0.0,62.9963684082031,0.420693039894104,0.0,0.0,-0.395265847444534,0.0,0.0,-0.867098808288574,0.0,0.911017060279846,0.219416096806526,-0.152308851480484,-0.0600459724664688,0.426455110311508,0.277015149593353,0.0,2.0,-0.149510130286217,0.0,0.0,0.0,28.0,0.18643781542778,4.0,1.0,2.0,271.567626953125,559.733459472656,28.0,14.9836921691895,355.671991348267,0.161188200116158,3.0,0.0,2.41262340545654,1.0,0.0,0.25,0.0,106.148002624512,7.0,1.44134068489075,0.0
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,4.0,0.0,0.0,0.0,0.0,0.0,0.0,31.8951,1.26199996471405,4.82836103439331,0.0,0.48867866396904,0.0,0.0,0.0,0.0,5.0,0.393922209739685,2.56345653533936,8.25304126739502,0.0,0.0,0.0,0.055537972599268,0.0,0.0,0.0,0.0,0.0,14.003077507019,0.235702261328697,7.64375829696655,0.25,0.0,-0.327500313520432,0.0,0.0,0.235702261328697,0.0,0.25,27.64,54.2990913391113,1.0,11.8999996185303,0.0,-30.3963985443115,5.47937107086182,0.148187384009361,6.0,1.35428524017334,5.11288404464722,-6.68584012985229,0.47168442606926,7.0,0.0,3.3938467502594,0.0,2.74318218231201,358.010009765625,1.89384686946869,30.0,6.08364343643188,1.30671286582947,45.0,285.573516845703,0.0,3.04182171821594,0.901047587394714,159.862838745117,1.0,0.0,0.20412415266037,0.140135675668716,5.0,0.0,13.5516910552979,13.3009719848633,0.0,0.0,0.333333343267441,0.0,3.0,0.0,0.0,0.16666667163372,5.01894426345825,-2.24029994010925,0.0,0.561,0.0,0.0,0.0,18.4547748565674,0.0,0.0,0.0,0.0,0.0,0.0,42.0,5.14285714285714,0.0,-10.3309030532837,2.34375,0.0,-2.27233409881592,5.14285707473755,0.0,1.5,0.0,0.102062076330185,2.34375,14.1077146530151,0.0,0.0589255653321743,1.5,4.69023466110229,3.14982986450195,20.3283081054688,0.0,0.0,3.80735492706299,0.328947812318802,0.0415088310837746,0.0,2.39809012413025,0.0,0.840236961841583,1.64982986450195,7.35998821258545,0.470361024141312,1.13416683673859,7.16618537902832,0.0,0.0391351692378521,0.779039084911346,0.0,8.33237075805664,0.40824830532074,7.0,0.117851130664349,0.0,5.33237028121948,325.764892578125,0.0,0.433012694120407,0.0,1.16618525981903,327.382263183594,0.0,0.0,0.40824830532074,0.211803749203682,338.857635498047,0.0,0.0,0.288675129413605,0.0,0.958491146564484,374.345489501953,0.0,0.0,0.0,0.0,222.997207641602,20.0,0.0,26.0200004577637,30.0,14.463885307312,0.0,0.0,231.274429321289,36.6865196228027,2.00999999046326,0.0,0.0,0.0,1.0,190.259231567383,6.88065385818481,0.0,0.0269772820174694,1.0,19.9868125915527,0.159763067960739,0.0,0.0,-0.00865923427045345,0.0,0.0,-0.0894346833229065,0.0,0.473668783903122,0.102062076330185,-0.00447217142209411,-0.01967160589993,0.102062076330185,-0.000343292398611084,0.0,0.0,-1.39431194838835e-05,3.0,0.0,0.0,7.0,5.97405433654785,1.0,0.0,0.0,97.0586166381836,54.3330001831055,7.0,4.52063608169556,86.072998046875,0.58500200510025,0.0,0.0,1.58827877044678,0.0,0.0,0.0,0.0,22.17799949646,0.0,0.676625669002533,0.0
-InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,8.0,1.5,0.0,1.65096366405487,6.0,0.0,0.0,50.0405,-1.09800004959106,9.07862377166748,0.0,0.438209235668182,0.0,1.0,0.0,0.0,0.0,0.362403154373169,5.66572427749634,8.22414779663086,0.0,2.0,1.0,0.431815057992935,6.0,0.0,1.0,3.0,0.0,31.9728298187256,0.610434114933014,9.33657169342041,0.623062372207642,6.0,-0.302514046430588,0.0,2.0,0.652079582214355,0.0,0.5,112.86,210.191192626953,0.0,11.9989995956421,5.0,-292.763366699219,5.70984888076782,0.21805477142334,0.0,1.2668616771698,10.7675848007202,-37.5072784423828,0.466249287128448,14.0,0.0,6.38282871246338,0.0,6.75492286682129,394.070007324219,3.87427687644958,68.0,1.65096366405487,2.77535319328308,170.0,248.726928710938,0.0,5.85380077362061,2.10221409797668,346.437622070312,3.0,0.0,1.44199883937836,0.0983931049704552,16.0,0.0,18.0040702819824,22.0914974212646,0.472422391176224,3.0,1.0,0.0,7.0,0.0,0.0,0.565622448921204,0.52301824092865,-0.723200023174286,0.0263853166252375,1.4617,0.0,0.0,1.0,96.460548400879,0.0,0.0416666679084301,0.0,0.0,1.0,0.0,323.0,12.0714285714286,0.0,-134.354415893555,4.68,0.0,-17.2127685546875,12.0714282989502,0.0,4.38781163434903,6.0,0.0240562614053488,4.67999982833862,85.6344223022461,3.0,0.0499732792377472,4.3878116607666,7.84846973419189,4.43060493469238,27.2959308624268,1.0,0.0,4.80735492706299,0.277533859014511,0.186600655317307,13.0,3.26190948486328,0.0,0.541985392570496,1.67259275913239,23.9456043243408,0.754900693893433,1.00856387615204,25.1114349365234,0.0,0.0481382124125957,0.623534619808197,0.0,27.7571105957031,2.110426902771,14.0,0.313660830259323,1.0,20.8252925872803,373.28369140625,0.0,2.52277731895447,0.0884123668074608,17.8306789398193,789.323608398438,0.0,1.04004192352295,3.0443069934845,0.2974873483181,859.956176757812,0.0,0.0,2.25170421600342,1.65096366405487,0.813399314880371,1144.84313964844,0.353553384542465,0.0,0.0,5.0,945.917175292969,24.0,0.117851130664349,110.029998779297,68.0,43.4178199768066,0.0,6.0,38.5357322692871,681.85009765625,1.46000003814697,0.0,0.0,0.0,1.0,639.200988769531,21.5872631072998,0.0,0.298336118459702,2.0,59.5987739562988,0.458014577627182,0.0,0.0,-0.236037582159042,2.0,0.0,-0.637942492961884,0.0,0.846672356128693,0.0680413842201233,0.0752434656023979,-0.0817297846078873,0.184195280075073,0.0536388121545315,0.0,1.0,-0.0475464202463627,0.0,0.0,0.0,14.0,0.657947182655334,4.0,0.0,0.0,114.145294189453,158.98649597168,14.0,10.1381883621216,208.153997421265,0.217134490609169,0.0,0.0,2.51962542533875,0.0,0.200000002980232,0.214285714285714,0.0,53.6848983764648,3.0,0.893273949623108,1.5
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,9.0,1.06904494762421,0.0,2.40685200691223,4.0,0.0,0.0,49.121,0.523999989032745,11.5567283630371,0.0,0.381644994020462,0.0,0.0,0.0,0.0,0.0,0.426532059907913,9.25956249237061,5.02672290802002,0.0,0.0,2.0,0.294023841619492,6.0,0.0,0.0,4.0,0.0,15.9992876052856,0.50809121131897,8.45853328704834,0.528737425804138,6.0,-0.346040546894073,0.0,2.0,0.459544599056244,0.0,0.444444447755814,52.6,160.349868774414,0.0,11.9962491989136,4.0,-215.2841796875,4.41722249984741,0.350920259952545,0.0,1.36597895622253,10.5520420074463,-36.1785125732422,0.557801902294159,14.0,0.0,6.68507051467896,0.0,5.44592428207397,394.040008544922,4.71387338638306,64.0,3.30192732810974,2.94971776008606,184.0,297.501251220703,0.0,8.59655952453613,2.01174688339233,399.422332763672,0.0,0.0,1.30858826637268,0.0878401175141335,19.0,0.0,16.6800708770752,17.9953498840332,1.00191926956177,2.0,0.800000011920929,0.0,8.0,0.0,0.0,0.25,1.07039713859558,1.03460001945496,0.0,1.2598,0.0,0.0,2.0,73.4163665771484,2.0,0.0277777779847383,0.0,0.0,0.0,0.0,327.0,12.0714285714286,0.0,-98.5681076049805,5.77777777777778,0.0,-16.5643730163574,12.0714282989502,0.0,3.27272727272727,6.0,0.0277777779847383,5.77777767181396,130.851028442383,4.0,0.0277777779847383,3.27272725105286,7.9423942565918,3.9543604850769,27.4759292602539,0.0,0.0,4.80735492706299,0.110932879149914,0.285793840885162,12.0,2.56051349639893,0.0,0.649777293205261,1.72709548473358,17.0978755950928,0.87238472700119,0.978095650672913,15.9925518035889,2.0,0.039303932338953,0.57672393321991,0.0,20.8773059844971,2.17851138114929,14.0,0.270205736160278,0.0,22.3209190368652,327.000091552734,0.111111111938953,2.61734342575073,0.146443098783493,16.6567363739014,627.04638671875,0.0,1.78885436058044,2.65258955955505,0.218195930123329,694.000244140625,0.0,0.0,0.804737865924835,2.00788974761963,0.714206159114838,883.712585449219,0.0,0.0,0.0,4.0,839.52197265625,24.0,0.235702261328697,52.5999984741211,64.0,46.1796455383301,0.0,4.0,137.151397705078,574.790283203125,2.11999988555908,0.142857149243355,0.0,0.0,0.0,614.706481933594,22.5721836090088,0.0,0.560497939586639,0.0,54.1738624572754,0.350222706794739,0.0,0.0,-0.398015141487122,0.0,0.0,-0.470205634832382,0.0,0.784767091274261,0.0833333358168602,0.200271517038345,-0.0790180712938309,0.096225045621395,-0.0743746683001518,0.0,2.0,0.0291616916656494,0.0,0.0,0.0,14.0,1.22829222679138,4.0,0.0,0.0,136.211288452148,182.875961303711,14.0,8.23919105529785,184.105995178223,0.234716936945915,0.0,0.0,1.2820211648941,0.0,0.0,0.285714285714286,0.0,52.4924011230469,4.0,1.01514434814453,0.142857149243355
-InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,13.0,0.812599003314972,0.0,6.48384094238281,7.0,1.0,1.50699305534363,95.8458,4.98600006103516,17.2295227050781,0.0,0.42935174703598,4.0,1.0,1.0,0.0,0.0,0.282791167497635,10.9145612716675,3.98396849632263,0.0,2.0,2.0,,12.0,0.0,0.0,6.0,0.0,,1.48486232757568,,1.75102126598358,12.0,,0.0,4.0,1.94033169746399,0.0,0.461538463830948,130.16,410.268524169922,0.0,,10.0,-923.223266601562,,0.225110158324242,0.0,1.24107468128204,21.27565574646,-63.3061447143555,0.528931736946106,28.0,0.0,12.7756938934326,0.0,13.8419399261475,765.130004882812,8.79303169250488,146.0,4.52188587188721,7.15690565109253,588.0,265.2509765625,0.0,14.4383792877197,5.58405637741089,596.891723632812,1.0,1.46579539775848,3.66032886505127,0.0616889037191868,43.0,0.0,25.929069519043,20.965576171875,2.74849605560303,6.0,0.857142865657806,0.0,12.0,1.0,3.0,1.25786304473877,0.349281013011932,0.591000020503998,0.0781292915344238,5.9275,0.0,0.0,1.0,277.144378662109,1.0,0.118116065859795,0.0,0.0,1.0,0.00449957698583603,2154.0,24.2711058263971,0.0,-623.655334472656,9.42768595041322,0.0,-42.7645378112793,24.2711067199707,0.0,7.0387338608913,12.0,0.0481125228106976,9.42768573760986,116.102493286133,6.0,0.0817336365580559,7.038733959198,14.9818801879883,8.51706409454346,46.8309288024902,0.0,0.0,5.80735492706299,0.304830878973007,0.171871408820152,22.0,6.66270399093628,0.0,0.392662227153778,3.72386336326599,51.7134284973145,0.883603990077972,2.46102857589722,44.0287208557129,1.0,0.0310362260788679,1.58153247833252,0.0,62.6876525878906,5.68117904663086,29.0,0.81821471452713,1.0,62.3683853149414,559.4169921875,0.0,8.07079792022705,0.467776983976364,63.2957305908203,1668.76000976562,0.0,0.792028784751892,10.8452682495117,0.185181498527527,1928.88525390625,0.0,0.25,4.51871728897095,1.16361248493195,0.828128576278687,2724.533203125,0.642228543758392,0.0833333358168602,0.0,7.0,2691.50561523438,38.0,0.838727176189423,118.480003356934,146.0,152.665100097656,0.0,5.0,-145.017532348633,2528.32861328125,1.67999994754791,0.0,0.144337564706802,0.0,0.0,1520.11499023438,74.5073165893555,0.0,0.753110826015472,1.0,84.2717208862305,0.607337772846222,0.0,0.0,-0.371339350938797,1.0,1.0,-1.36668634414673,0.0,0.832851707935333,0.136082768440247,0.121464982628822,-0.0937147587537766,0.276854544878006,-0.0368135124444962,0.0,1.0,-0.245803594589233,0.0,1.0,0.0,29.0,0.0,4.0,0.0,0.0,179.182220458984,403.212005615234,29.0,14.162654876709,428.686990737915,0.152720645070076,0.0,0.0,5.25209045410156,1.0,0.0,0.206896551724138,0.0,39.1697998046875,6.0,1.06287026405334,2.19557762145996
-InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,18.0,0.0,0.0,1.9222846031189,6.0,0.0,1.32402980327606,113.251,3.38899993896484,17.3097629547119,0.0,0.510477066040039,0.0,0.0,1.0,0.0,3.0,0.359275549650192,8.08224964141846,1.04595768451691,0.0,0.0,2.0,0.106190234422684,18.0,0.0,0.0,9.0,0.0,15.9969339370728,1.82908844947815,10.6052083969116,2.1013240814209,18.0,-0.375221908092499,1.0,0.0,1.89715969562531,0.0,0.5,27.69,191.815383911133,0.0,11.8500003814697,16.0,-350.678924560547,4.95053386688232,0.10018889605999,0.0,1.4612934589386,19.8217792510986,-18.5817260742188,0.59154087305069,28.0,0.0,13.564811706543,0.0,12.0255289077759,2608.03002929688,9.36515808105469,140.0,21.7277736663818,7.46414279937744,814.0,470.604827880859,0.0,18.0246696472168,5.6310772895813,860.36474609375,0.0,3.39004015922546,3.70964646339417,0.110145293176174,39.0,0.0,36.357795715332,22.8936824798584,2.59251117706299,5.0,1.0,0.0,17.0,0.0,0.0,1.36241543292999,10.9322805404663,3.30640006065369,0.176776692271233,6.37200000000001,0.0,0.0,3.0,127.062385559082,0.0,0.201184466481209,0.0,0.0,6.0,0.0589255653321743,2492.0,22.68,0.0,-232.296798706055,11.4075,0.0,-12.308910369873,22.6800003051758,0.0,7.33506944444444,18.0,0.087630569934845,11.4075002670288,34.8866081237793,13.0,0.0693057775497437,7.33506965637207,16.8516178131104,9.69602966308594,65.0762023925781,0.0,0.0,5.80735492706299,0.422936171293259,0.0526653751730919,13.0,7.39659214019775,0.0,0.710432469844818,4.55578422546387,30.3234062194824,1.29882025718689,2.99976396560669,31.9925518035889,0.0,0.0345606654882431,1.84432637691498,0.0,42.988826751709,3.74524021148682,30.0,1.02273321151733,0.0,42.6530113220215,627.533569335938,0.595275402069092,5.30019283294678,0.603829324245453,36.6567344665527,1737.19714355469,0.0,7.11540079116821,5.92872953414917,0.0453237965703011,1961.212890625,0.0,0.0,2.01131105422974,2.53436899185181,0.94733464717865,2588.88305664062,0.20412415266037,1.56827390193939,0.0,3.0,2489.35864257812,56.0,0.348461717367172,27.6900005340576,140.0,218.658828735352,0.0,3.0,278.789428710938,2123.67895507812,3.88000011444092,0.400594353675842,0.102062076330185,0.0,0.0,1211.04370117188,88.5370712280273,0.0,0.433087289333344,0.0,41.4754066467285,0.289567530155182,0.0,0.0,-0.223544538021088,0.0,0.0,-0.529390454292297,0.0,0.652463972568512,0.268728733062744,-0.0238341130316257,-0.0280512664467096,0.290612131357193,0.0377779640257359,0.0,3.0,-0.0549494549632072,0.0,0.0,0.0,30.0,0.126858130097389,1.0,0.0,0.0,311.738128662109,569.922973632812,30.0,15.1652383804321,348.271990776062,0.20518159866333,3.0,0.0,7.32092523574829,0.0,0.0,0.3,0.0,126.307197570801,9.0,1.90658903121948,0.0
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,6.0,0.0,0.0,3.53277564048767,2.0,0.0,0.0,49.6964,1.84500002861023,6.79102659225464,0.0,0.432334750890732,2.0,0.0,0.0,0.0,0.0,0.224175781011581,4.69893455505371,6.68780517578125,0.0,0.0,0.0,,6.0,0.0,0.0,1.0,0.0,,0.94173264503479,,1.09986865520477,6.0,,0.0,2.0,1.14176058769226,0.0,0.333333343267441,71.84,257.677154541016,0.0,,6.0,-211.156814575195,,0.268949657678604,0.0,1.17938494682312,9.30096530914307,-33.4108238220215,0.522874414920807,12.0,0.0,5.51974439620972,0.0,5.28918552398682,124.059997558594,4.08701467514038,58.0,0.5,2.58578085899353,110.0,104.74397277832,0.0,5.11154460906982,1.98182582855225,85.8337783813477,1.0,0.0,1.08014357089996,0.000829765340313315,17.0,0.0,5.80882787704468,10.1680173873901,0.420854866504669,4.0,0.5,0.0,5.0,1.0,0.0,0.511299014091492,0.479002416133881,0.692099988460541,0.0,3.007,0.0,0.0,0.0,93.3876495361328,0.0,0.106913715600967,0.0,0.0,0.0,0.0,188.0,10.0833333333333,0.0,-76.5276947021484,3.80622837370242,0.0,-12.1087884902954,10.0833330154419,0.0,2.25,6.0,0.020833333954215,3.80622839927673,18.3194122314453,2.0,0.0685906410217285,2.25,7.26354789733887,3.66602420806885,21.3911724090576,0.0,0.0,4.58496236801147,0.307237356901169,0.0505473054945469,10.0,2.89460110664368,0.0,0.289011776447296,1.90005350112915,29.6944217681885,0.236834362149239,1.15187275409698,17.3427772521973,0.0,0.0280558075755835,0.591205477714539,0.0,26.910343170166,2.66998910903931,12.0,0.284130305051804,0.0,31.6846027374268,344.101715087891,0.0,2.97765898704529,0.0723724663257599,29.1615123748779,671.283203125,0.0,0.0,4.23471641540527,0.15909019112587,759.587097167969,0.0,0.0,1.16385459899902,0.0,0.949452698230743,1009.60852050781,0.0,0.0,0.0,3.0,904.378234863281,16.0,0.438832193613052,60.1599998474121,58.0,16.6886329650879,0.0,1.0,-152.933181762695,485.589569091797,1.46000003814697,0.0,0.0,0.0,1.0,296.990600585938,9.842360496521,0.0,0.135993793606758,1.0,43.5788421630859,0.710988223552704,0.0,0.0,0.000715754518751055,0.0,1.0,-0.582628309726715,0.0,0.563072204589844,0.0555555559694767,-0.0212455000728369,-0.0921878442168236,0.198741674423218,-0.033577099442482,0.0,0.0,-0.0715056657791138,0.0,0.0,0.0,12.0,1.05066609382629,1.0,0.0,0.0,37.9614295959473,31.1079730987549,12.0,3.68510437011719,202.983995437622,0.365066587924957,0.0,0.0,2.08645701408386,2.0,0.0,0.0833333333333333,0.200000002980232,18.3390998840332,1.0,0.00563495839014649,0.5
-InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,14.0,1.73205077648163,0.0,5.03232908248901,8.0,1.0,0.0,98.445,-0.254999995231628,18.5582675933838,0.0,0.481676995754242,0.0,1.0,0.0,0.0,1.0,0.357125788927078,11.3978481292725,3.24249601364136,0.0,2.0,2.0,0.293409645557404,12.0,0.0,1.0,9.0,0.0,31.9720726013184,1.22102105617523,11.2917013168335,1.68742859363556,12.0,-0.361758947372437,0.0,3.0,1.77934956550598,0.0,0.5,157.68,236.054000854492,0.0,11.9961776733398,5.0,-693.3134765625,4.7809944152832,0.210624143481255,0.0,1.33257555961609,20.7338409423828,-51.1926116943359,0.493772774934769,28.0,0.0,13.2735185623169,0.0,12.1289386749268,1453.11999511719,8.94894886016846,138.0,4.39190816879272,7.49246788024902,633.0,415.898071289062,0.0,9.80857467651367,5.39859533309937,1221.53295898438,2.0,0.0,3.64358472824097,0.147564545273781,41.0,0.0,37.4797248840332,32.119068145752,2.25767683982849,5.0,1.0,0.0,13.0,0.0,0.0,0.840790271759033,0.080655999481678,0.284000009298325,0.0510949455201626,2.0263,0.0,0.0,3.0,153.895904541016,3.0,0.041490912437439,1.0,0.0,1.0,0.0,2240.0,24.2711058263971,0.0,-452.007171630859,11.4075,0.0,-33.375129699707,24.2711067199707,0.0,7.65052059755546,12.0,0.0422115363180637,11.4075002670288,189.219177246094,5.0,0.0517708286643028,7.65052080154419,15.699312210083,8.61942958831787,53.0762748718262,0.0,0.0,5.80735492706299,0.238269940018654,0.29023477435112,15.0,6.16586446762085,0.0,0.637927353382111,3.97224426269531,40.9889869689941,1.87365460395813,2.69823408126831,41.7160797119141,2.0,0.0492659956216812,1.69896376132965,0.0,52.1403656005859,4.00450420379639,29.0,0.9185471534729,1.0,55.3205757141113,462.73291015625,0.284218370914459,7.04836750030518,0.492772251367569,61.4680061340332,1740.57543945312,2.38110160827637,2.30076956748962,8.68505859375,0.0998442396521568,1979.82788085938,0.0,0.0,2.64660596847534,3.53539276123047,0.709765195846558,2709.419921875,0.25,0.0,0.0,11.0,2685.04223632812,46.0,0.164266422390938,,138.0,250.303359985352,0.0,11.0,179.84407043457,2642.88720703125,1.89999997615814,0.360562384128571,0.0,0.0,0.0,1914.84643554688,93.7228698730469,0.0,1.06620156764984,2.0,83.3116760253906,0.362072616815567,0.0,0.0,-0.779549896717072,2.0,0.0,-1.06344246864319,0.0,0.74068409204483,0.151374712586403,0.59689736366272,-0.0785220488905907,0.251375645399094,-0.703916966915131,0.0,3.0,0.746209442615509,0.0,1.0,0.0,29.0,0.0188397988677025,9.0,1.0,2.0,271.145599365234,796.380981445312,29.0,20.940092086792,392.263993263245,0.113970197737217,0.0,0.0,4.42187738418579,0.0,0.0,0.310344827586207,0.0,99.480598449707,9.0,2.73854231834412,1.31037068367004
-InChI%3D1S%2FCClN%2Fc2-1-3,2.0,0.0,0.0,0.0,3.0,0.0,0.0,11.466,0.426999986171722,1.26302242279053,0.0,0.666667342185974,1.0,0.0,0.0,0.0,0.0,105295536128.0,1.26302242279053,55.1910171508789,0.0,0.0,0.0,0.302242338657379,0.0,0.0,0.0,0.0,1.0,34.9693794250488,0.0,4.73336553573608,0.0,0.0,-0.235854759812355,0.0,0.0,0.0,0.0,0.5,23.79,145.979339599609,0.0,11.999472618103,0.0,-38.8036727905273,3.54049777984619,0.5,0.0,105295536128.0,2.70710682868958,-17.1811599731445,0.666666686534882,3.0,0.0,1.41421353816986,0.0,0.70710676908493,2.01999998092651,0.0,6.0,0.0,0.0,6.0,71.6714782714844,0.0,0.0,0.0,19.051441192627,0.0,0.0,0.0,-1.75074745336706e-17,0.0,0.0,1.08000004291534,19.051441192627,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.38502025604248,0.620500028133392,0.0,0.70628,0.0,0.0,0.0,31.7725219726562,0.0,0.0,0.0,0.0,0.0,0.0,4.0,3.0,0.0,-8.44565105438232,2.0,0.0,-3.73949337005615,3.0,0.0,0.0,0.0,0.0,2.0,133.875015258789,0.0,0.0,0.0,2.08110690116882,0.790553510189056,5.03999996185303,0.0,0.0,2.58496260643005,6.16118198126792e-11,0.615090787410736,2.0,0.253546267747879,0.0,0.329295694828033,0.0,11.0727415084839,0.0875321328639984,0.0,4.11792278289795,0.0,0.0875321328639984,0.0,1.0,3.44227266311646,0.0,2.0,0.0,0.0,0.0,83.7758026123047,0.0,0.0,0.0,0.0,47.3094863891602,0.0,0.0,0.0,1.0,32.8861351013184,0.0,0.0,0.0,0.0,0.384909212589264,13.36851978302,0.0,0.0,0.0,1.0,0.0,3.0,0.0,23.7900009155273,6.0,1.26302242279053,0.0,1.0,-74.307861328125,0.0,1.35000002384186,0.0,0.0,0.0,0.0,57.8551139831543,9.82847206398851e-11,0.0,0.127181217074394,0.0,36.2326011657715,0.670704305171967,0.0,0.0,-0.0706582590937614,0.0,0.0,-0.178284078836441,0.0,0.735851228237152,0.0,0.00706765288487077,-0.0789391025900841,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,71.6714782714844,1.0,0.0,0.0,15.5993556976318,4.14656162261963,2.0,4.14656162261963,61.4709987640381,0.887264966964722,0.0,0.0,7.78171069248934e-11,1.0,0.0,0.0,0.0,12.7918996810913,0.0,-2.21123311011104e-17,0.0
-InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,10.0,0.0,0.0,1.53261888027191,2.0,0.0,0.0,74.0632,2.89199995994568,,3.0,,2.0,0.0,0.0,0.0,1.0,,,,0.0,0.0,0.0,0.181712776422501,6.0,0.0,0.0,3.0,0.0,27.9769287109375,2.27472257614136,10.3167581558228,3.15866279602051,11.0,-0.239387154579163,0.0,0.0,3.89306855201721,0.0,0.5,30.71,,1.0,11.8999996185303,5.0,,4.02684164047241,,7.0,,14.6564893722534,,,21.0,0.0,10.2203464508057,0.0,9.0899429321289,876.059997558594,7.41226863861084,108.0,14.3924131393433,5.82879686355591,346.0,,0.0,14.4207906723022,4.62664175033569,,0.0,0.0,3.11371231079102,,28.0,0.0,30.7776908874512,,2.17678999900818,2.0,1.0,0.0,9.0,0.0,2.0,0.98254805803299,2.66864895820618,1.63359999656677,0.0,1.843,0.0,0.0,0.0,,0.0,0.176776692271233,0.0,0.0,0.0,0.0,925.0,15.8790170132325,0.0,,7.51300728407908,0.0298142395913601,,15.8790168762207,0.0,4.2603550295858,11.0,0.0809346437454224,7.51300716400146,,6.0,0.144024193286896,4.26035499572754,12.1555290222168,8.24893474578857,44.8623085021973,0.0,1.0,5.39231729507446,,,12.0,7.12454414367676,0.0,,5.94784021377563,29.5519638061523,,4.53839540481567,29.3695545196533,1.0,,3.46967554092407,0.0,41.6260566711426,2.58604741096497,23.0,2.2895667552948,0.0,39.2444381713867,,0.0,3.69925904273987,1.40211200714111,33.9027099609375,1149.76879882812,0.5,0.0,5.05335521697998,,1334.36315917969,0.0,1.41421353816986,1.25089049339294,0.0,,1803.46496582031,0.0,0.0,0.0,3.0,1728.79504394531,34.0,0.136082768440247,,108.0,,0.0,3.0,,1592.57690429688,2.45000004768372,0.0,0.0,0.0,0.0,,,0.0,0.344862997531891,0.0,,,0.144337564706802,0.0,-0.186039105057716,0.0,0.0,,4.0,,0.268728733062744,0.0073405560106039,,0.321817278862,0.00651648081839085,0.0,0.0,0.0237545687705278,0.0,0.0,0.0,23.0,,3.0,1.0,3.0,,,23.0,,288.267993927002,,0.0,0.0,,0.0,0.0,0.130434782608696,0.0,36.8516998291016,3.0,,0.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,5.0,0.0,0.0,0.0,2.0,0.0,0.0,36.533,2.93700003623962,6.20779895782471,0.0,0.502701938152313,0.0,0.0,0.0,1.0,0.0,0.345179170370102,4.37717723846436,4.93143606185913,0.0,0.0,1.0,0.0922131165862083,6.0,0.0,0.0,1.0,0.0,12.1500825881958,0.179152488708496,8.29837989807129,0.174792468547821,6.0,-0.207942187786102,0.0,0.0,0.119434997439384,0.0,0.400000005960464,0.0,156.677185058594,0.0,11.8500003814697,6.0,-75.0106353759766,5.47908926010132,0.278832048177719,0.0,1.37121951580048,5.81999111175537,-10.1572141647339,0.523338437080383,8.0,0.0,3.9318516254425,0.0,2.91228413581848,200.0,2.30209517478943,34.0,7.73231601715088,1.59538793563843,60.0,200.071807861328,0.0,3.96540641784668,1.10517168045044,95.7862167358398,0.0,0.0,0.348461717367172,1.92086971328997e-10,7.0,0.0,8.74565601348877,11.8808212280273,0.144337564706802,1.0,0.666666686534882,0.0,4.0,0.0,0.0,0.096225045621395,3.66837406158447,1.91530001163483,0.0,2.3296,0.0,0.0,0.0,55.8944244384766,1.0,0.0,0.0,0.0,0.0,0.0,64.0,6.125,0.0,-26.7599697113037,3.11111111111111,0.0,-3.62357592582703,6.125,0.0,1.8,6.0,0.0320750139653683,3.11111116409302,0.0,5.0,0.0185185186564922,1.79999995231628,4.67120838165283,2.60760712623596,19.4143447875977,0.0,0.0,4.0,0.294890582561493,0.0,8.0,1.6148077249527,0.0,0.560819566249847,1.03527474403381,8.0,0.268497496843338,0.589121699333191,8.0,0.0,0.0333030298352242,0.335167527198792,0.0,9.0,0.492799282073975,8.0,0.0823979601264,0.0,7.0,356.748992919922,0.0,0.594861328601837,0.0261891391128302,3.0,387.989349365234,0.0,2.00414514541626,0.492799282073975,0.130218967795372,404.009490966797,0.0,0.0,0.20412415266037,0.5,1.0,453.287109375,0.0,0.0,0.0,0.0,327.250152587891,16.0,0.0,0.0,34.0,14.2207536697388,0.0,0.0,43.3946228027344,119.919326782227,2.33999991416931,0.0,0.0,0.0,0.0,170.796859741211,8.01295471191406,0.0,0.0,0.0,22.0380363464355,0.439180463552475,0.0,0.0,0.0,0.0,0.0,-0.210261672735214,1.0,0.864949405193329,0.102062076330185,0.0,-0.0284716002643108,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,1.80908608436584,0.0,0.0,0.0,71.3754119873047,34.1716346740723,8.0,4.23847103118896,96.0879974365234,0.20497927069664,2.0,0.0,1.83062148094177,0.0,0.0,0.125,0.0,39.8829002380371,1.0,1.1924372600447e-09,0.0
-InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,9.0,0.63245552778244,0.0,4.25141477584839,11.0,0.0,0.0,84.904,2.40100002288818,13.4474973678589,0.0,0.39959779381752,1.0,0.0,0.0,0.0,5.0,0.31911113858223,7.2990984916687,3.0651638507843,0.0,0.0,2.0,0.276655465364456,6.0,0.0,0.0,9.0,0.0,34.9688529968262,1.15230226516724,11.6478357315063,1.76410114765167,6.0,-0.314977467060089,0.0,2.0,2.22228002548218,0.0,0.444444447755814,46.61,208.081680297852,0.0,11.8900003433228,4.0,-349.425476074219,4.66649532318115,0.157088667154312,2.0,1.09027850627899,15.8280630111694,-34.0290870666504,0.371569633483887,21.0,0.0,10.082447052002,0.0,8.02384567260742,1429.05004882812,6.61249589920044,96.0,7.29205322265625,5.21059322357178,296.0,398.429931640625,0.0,14.2187824249268,4.04826259613037,669.071716308594,0.0,0.0,2.64796280860901,0.170235022902489,32.0,0.0,30.2825546264648,15.3044710159302,1.52387678623199,3.0,0.800000011920929,0.0,8.0,0.0,0.0,0.462558060884476,1.3149209022522,1.1467000246048,0.0,2.9463,0.0,0.0,1.0,126.203964233398,2.0,0.088229551911354,0.0,0.0,6.0,0.0,888.0,19.047619047619,0.0,-211.930603027344,9.9039780521262,0.0,-20.6390361785889,19.0476188659668,0.0,5.28979591836735,6.0,0.0240562614053488,9.90397834777832,72.977165222168,3.0,0.0447789765894413,5.28979587554932,13.5734367370605,7.7458233833313,48.5154457092285,0.0,0.0,5.39231729507446,0.286980092525482,0.120322786271572,9.0,4.81777048110962,0.0,0.656920552253723,3.47140550613403,31.3961486816406,1.10314738750458,2.40588784217834,24.7786617279053,2.0,0.0252335984259844,1.60089433193207,0.0,32.2727813720703,2.78817558288574,21.0,0.910751640796661,0.0,40.1422080993652,533.534484863281,0.381571412086487,4.64399576187134,0.45286962389946,42.2249526977539,1353.05261230469,0.0,5.30713558197021,6.87403726577759,0.164692342281342,1533.67407226562,1.0,0.0,1.10490465164185,3.52267241477966,0.87967723608017,2049.28735351562,0.0,0.0,0.0,4.0,2320.94677734375,43.0,0.252697080373764,46.6100006103516,96.0,131.643936157227,0.0,4.0,190.348251342773,2265.66381835938,2.67000007629395,0.0,0.0,0.0,0.0,1018.49719238281,53.7123031616211,0.0,0.542907118797302,0.0,49.3335571289062,0.343079477548599,0.0,0.0,-0.286323249340057,0.0,0.0,-0.576123297214508,0.0,0.876177489757538,0.0680413842201233,-0.0641415268182755,-0.0561062395572662,0.135508760809898,0.222382694482803,0.0,3.0,-0.224290192127228,0.0,0.0,0.0,21.0,0.0932283326983452,4.0,0.0,0.0,241.652389526367,405.799774169922,21.0,9.28234004974365,289.632992744446,0.187507718801498,2.0,0.0,3.8591639995575,1.0,0.0,0.428571428571429,0.0,87.0075988769531,9.0,2.28923511505127,0.200000002980232
-InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,12.0,0.5,0.0,3.74492192268372,5.0,1.0,0.0,73.8415,3.28500008583069,19.874942779541,0.0,0.424781233072281,0.0,0.0,0.0,0.0,2.0,0.486934542655945,15.7677402496338,4.55499649047852,0.0,0.0,0.0,0.2809077501297,6.0,0.0,2.0,5.0,0.0,31.9720726013184,0.842056930065155,10.9915037155151,1.13996815681458,6.0,-0.325772821903229,0.0,0.0,1.31128811836243,0.0,0.5,95.8,166.631683349609,1.0,11.8500003814697,6.0,-283.952941894531,4.54413080215454,0.345010787248611,1.0,1.48337006568909,12.9578189849854,-30.2399387359619,0.571654319763184,18.0,0.0,8.723876953125,0.0,7.42801809310913,990.059997558594,5.9191722869873,88.0,3.76916909217834,4.6585807800293,326.0,396.608642578125,0.0,7.94180536270142,3.6934642791748,675.851013183594,3.0,0.0,2.60328769683838,0.0384806767106056,23.0,0.0,25.4205188751221,26.2805271148682,1.99047183990479,3.0,1.0,0.0,11.0,0.0,0.0,0.453836262226105,0.836676061153412,0.914699971675873,0.0,3.2569,0.0,0.0,1.0,93.8536758422852,0.0,0.020833333954215,0.0,0.0,2.0,0.0,676.0,14.409972299169,0.0,-159.933731079102,6.9632,0.0360843911767006,-17.0323524475098,14.4099721908569,1.0,3.99583766909469,10.0,0.0818603560328484,6.96320009231567,106.776977539062,3.0,0.114694587886333,3.99583768844604,11.2510347366333,6.81867361068726,40.2594795227051,0.0,0.0,5.16992521286011,0.168171614408493,0.189576238393784,8.0,5.03118896484375,0.0,0.704155266284943,3.67008090019226,26.7566547393799,1.19993364810944,2.44198513031006,24.3329582214355,1.0,0.046659529209137,1.7319929599762,0.0,33.6354637145996,2.09335231781006,19.0,1.05641639232635,1.0,30.5012989044189,456.463348388672,0.0833333358168602,3.1781849861145,0.691300928592682,26.6618537902832,1207.44067382812,1.5,1.94455397129059,4.05087852478027,0.164804816246033,1369.88317871094,0.0,0.0,1.03025674819946,1.78201687335968,0.810423791408539,1816.08374023438,0.0,0.0,0.0,5.0,1636.10144042969,35.0,0.0833333358168602,,88.0,127.499160766602,0.0,5.0,229.976959228516,1359.87475585938,2.11999988555908,0.0,0.0,0.0,0.0,959.803894042969,67.3175735473633,0.0,0.420452952384949,2.0,56.5204658508301,0.295844733715057,0.096225045621395,0.0,-0.405461221933365,2.0,0.0,-0.504141688346863,0.0,0.845387399196625,0.272165536880493,0.360099762678146,-0.0536892302334309,0.415355086326599,-0.304866284132004,0.0,2.0,0.23638890683651,1.0,1.0,0.0,19.0,1.52376937866211,5.0,1.0,0.0,223.385971069336,380.66650390625,19.0,14.8022527694702,250.21799659729,0.191090866923332,3.0,0.0,3.34240126609802,0.0,0.0,0.263157894736842,0.0,74.9352035522461,5.0,0.764801263809204,0.0
-InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,9.0,0.333333343267441,0.0,2.40685200691223,7.0,1.0,0.0,60.9578,1.4210000038147,10.4437475204468,0.0,0.41830775141716,2.0,0.0,0.0,0.0,0.0,0.399942815303802,7.6568455696106,8.99417400360107,0.0,0.0,0.0,0.242324516177177,6.0,0.0,0.0,3.0,0.0,34.970157623291,1.11230373382568,9.74935722351074,0.889656066894531,6.0,-0.333910256624222,0.0,0.0,0.936864912509918,0.0,0.444444447755814,45.06,217.933837890625,0.0,11.9985370635986,6.0,-282.205963134766,4.67842674255371,0.299863338470459,0.0,1.35780680179596,11.4222850799561,-35.2772483825684,0.539556205272675,15.0,0.0,7.04091262817383,0.0,6.23216390609741,415.059997558594,5.02725315093994,70.0,1.65096366405487,3.03359055519104,204.0,234.136489868164,0.0,6.4474196434021,2.16881251335144,303.18701171875,1.0,0.0,1.33240854740143,0.108608938753605,20.0,0.0,15.6680698394775,15.4157314300537,0.785817086696625,3.0,0.800000011920929,0.0,8.0,0.0,0.0,0.53787088394165,2.78889989852905,1.66999995708466,0.0,3.0321,0.0,0.0,1.0,98.5214233398438,0.0,0.125400274991989,1.0,0.0,0.0,0.0,394.0,13.0666666666667,0.0,-127.576934814453,5.915,0.0,-15.9477977752686,13.0666666030884,0.0,3.8109640831758,6.0,0.0240562614053488,5.91499996185303,74.2734603881836,3.0,0.0653127580881119,3.81096410751343,9.74972629547119,4.80439043045044,30.6719303131104,0.0,0.0,4.90689039230347,0.158239930868149,0.164296254515648,11.0,3.50465774536133,0.0,0.51792049407959,2.42682385444641,32.6944198608398,0.670663356781006,1.11445260047913,20.7858657836914,1.0,0.0341002941131592,0.699345469474792,0.0,30.4366092681885,2.66405010223389,15.0,0.341015696525574,1.0,38.1765632629395,377.796875,0.333333343267441,2.79942178726196,0.161826550960541,22.3388557434082,867.3154296875,0.0,1.03570473194122,3.42391967773438,0.187083840370178,957.790771484375,1.0,0.5,1.14693319797516,1.66633629798889,0.835703730583191,1227.57019042969,0.0,0.0,0.0,4.0,1122.13122558594,25.0,0.333333343267441,45.060001373291,70.0,48.0102157592773,0.0,4.0,16.2026405334473,770.507629394531,1.78999996185303,0.0,0.0,0.0,0.0,585.392944335938,23.2134170532227,0.0,0.352709263563156,1.0,50.6929817199707,0.48207950592041,0.0,0.0,-0.191585466265678,1.0,0.0,-0.624252319335938,0.0,0.837151050567627,0.0680413842201233,-0.0297609008848667,-0.078034870326519,0.184195280075073,0.108924016356468,0.0,2.0,-0.0737990215420723,0.0,1.0,0.0,15.0,0.529518127441406,2.0,0.0,0.0,105.846160888672,137.06184387207,15.0,6.96899461746216,239.016994476318,0.257811635732651,0.0,0.0,1.65261781215668,2.0,0.0,0.2,0.0,63.7058982849121,3.0,1.13428437709808,0.0
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,6.0,0.0,0.0,3.14734530448914,3.0,0.0,0.0,47.3498,3.21099996566772,8.15064334869385,0.0,0.380860984325409,0.0,0.0,0.0,0.0,3.0,0.455902129411697,5.45396900177002,9.80835151672363,0.0,0.0,0.0,0.0834553688764572,0.0,3.0,0.0,1.0,0.0,15.9979438781738,1.52066850662231,9.46119403839111,1.88056206703186,0.0,-0.417630910873413,0.0,0.0,1.93211650848389,0.0,0.5,20.23,39.3704719543457,4.0,11.9962491989136,0.0,-31.3813419342041,5.44846248626709,0.251859337091446,4.0,1.34425663948059,8.43072128295898,-9.013108253479,0.507493555545807,11.0,0.0,5.10906076431274,0.0,4.80337953567505,851.010009765625,3.35415959358215,52.0,1.65096366405487,2.6792049407959,95.0,341.763519287109,0.0,6.83080291748047,1.46274888515472,272.412231445312,1.0,0.0,1.04373681545258,0.122947536408901,14.0,0.0,21.8641395568848,13.0456514358521,0.196418553590775,0.0,1.0,0.0,5.0,0.0,0.0,0.863500475883484,0.430729687213898,0.656300008296967,0.0,2.4395,0.0,0.0,0.0,15.005425453186,0.0,0.179115906357765,0.0,0.0,3.0,0.0,150.0,9.09090909090909,0.0,-11.9604969024658,3.6,0.0,-3.43520212173462,9.09090900421143,0.0,2.21453287197232,0.0,0.0680413842201233,3.59999990463257,41.9245223999023,0.0,0.137754127383232,2.21453285217285,7.87793493270874,4.78990936279297,31.7378597259521,0.0,0.0,4.45943164825439,0.207906678318977,0.109999425709248,0.0,4.39344358444214,0.0,0.896701753139496,2.98719000816345,11.7744693756104,0.714741349220276,2.15188241004944,11.3320922851562,0.0,0.0342285186052322,1.3444105386734,0.0,15.6641836166382,1.83847367763519,11.0,0.915320217609406,1.0,14.9962759017944,339.20947265625,0.721124768257141,2.72335362434387,0.174703046679497,11.3283681869507,642.672729492188,0.0,2.88884544372559,2.77096581459045,0.263627767562866,708.489624023438,0.0,0.0,0.993793487548828,4.83966255187988,0.890000581741333,915.533935546875,0.0,0.0,0.0,1.0,795.748779296875,31.0,0.232307806611061,20.2299995422363,52.0,33.817928314209,0.0,1.0,302.39306640625,469.149505615234,2.45000004768372,0.0,0.0,0.0,0.0,303.793579101562,16.4057140350342,0.0,0.0752622708678246,1.0,22.0587596893311,0.103298239409924,0.0,0.0,-0.0240425206720829,1.0,0.0,-0.0823367685079575,0.0,0.769012808799744,0.0680413842201233,-0.0120851658284664,-0.0236481372267008,0.175366476178169,-0.00141777843236923,0.0,3.0,-8.63958412082866e-05,7.0,1.0,0.0,11.0,5.79699420928955,1.0,0.0,0.0,130.257690429688,103.825561523438,11.0,4.97214126586914,136.108996391296,0.492011576890945,3.0,0.0,1.69457316398621,0.0,0.0,0.0909090909090909,0.0,44.9238014221191,1.0,1.00210154056549,0.0
-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%2C1-2H3,9.0,0.0,0.0,3.30192732810974,9.0,0.0,0.0,77.658,4.17500019073486,13.6370410919189,0.0,0.41608715057373,3.0,0.0,0.0,0.0,2.0,0.269451797008514,8.55709552764893,0.383282005786896,0.0,0.0,0.0,0.299434274435043,6.0,0.0,0.0,6.0,0.0,34.971061706543,2.22813415527344,9.89137744903564,3.04332137107849,6.0,-0.309416651725769,0.0,0.0,3.2469265460968,0.0,0.444444447755814,82.48,251.577392578125,0.0,11.9985370635986,3.0,-380.502593994141,5.01833963394165,0.220616847276688,0.0,1.14019596576691,13.7591485977173,-30.0180988311768,0.454656988382339,18.0,0.0,8.41483306884766,1.0,7.67812013626099,535.090026855469,5.65634155273438,86.0,0.57235711812973,4.40707874298096,247.0,377.080139160156,0.0,3.48040437698364,3.02868127822876,570.321411132812,0.0,0.0,1.80924606323242,0.0786467418074608,26.0,0.0,26.6932773590088,22.7520236968994,1.007479429245,4.0,0.800000011920929,0.0,8.0,0.0,0.0,1.41261446475983,13.7522306442261,3.70840001106262,0.111803397536278,5.3687,0.0,0.0,3.0,158.156021118164,2.0,0.112873218953609,0.0,0.0,4.0,0.0,612.0,16.0555555555556,0.0,-239.205810546875,6.9632,0.0,-18.8711032867432,16.0555553436279,0.0,4.56599286563615,6.0,0.0161374304443598,6.96320009231567,30.862024307251,1.0,0.0614824593067169,4.56599283218384,13.6315879821777,8.70742702484131,39.7507247924805,0.0,0.0,5.16992521286011,0.293864130973816,0.0490919500589371,11.0,7.02948188781738,0.0,0.599818050861359,4.97243309020996,55.5998229980469,0.90720522403717,3.59452939033508,38.3745613098145,0.0,0.0361914448440075,1.83714950084686,0.0,53.8121948242188,3.35823965072632,18.0,1.00972270965576,0.0,63.9124336242676,597.795532226562,0.16666667163372,4.78171539306641,0.558323085308075,60.8240852355957,1099.60949707031,0.0,1.83426427841187,6.22201204299927,0.197927236557007,1237.93249511719,0.0,0.0,1.80055010318756,1.24957597255707,0.950908064842224,1656.39868164062,0.176776692271233,0.0,0.0,5.0,1641.51721191406,29.0,0.284517794847488,82.4800033569336,86.0,98.1831283569336,1.0,5.0,125.502746582031,1381.26000976562,1.46000003814697,1.5,0.0,0.0,0.0,950.823974609375,47.7675933837891,0.0,0.571382164955139,0.0,52.7701225280762,0.400181949138641,0.0,0.0,-0.443670034408569,0.0,0.0,-0.605262100696564,0.0,0.892308473587036,0.0555555559694767,0.329808801412582,-0.0477495230734348,0.205950379371643,-0.25175353884697,0.0,2.0,0.0662044435739517,0.0,0.0,0.0,18.0,1.25753450393677,3.0,1.0,1.0,237.054260253906,358.536834716797,18.0,14.3032302856445,339.502995491028,0.203916251659393,2.0,0.0,4.00743722915649,3.0,0.0,0.333333333333333,0.0,79.4259033203125,6.0,1.07250881195068,0.0
-InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,11.0,0.16666667163372,0.0,4.75006055831909,4.0,1.0,1.706374168396,82.4758,3.55100011825562,17.5099544525146,0.0,0.435977876186371,3.0,0.0,1.0,0.0,0.0,0.281856507062912,12.8174304962158,4.49398708343506,0.0,0.0,2.0,0.437464028596878,12.0,0.0,0.0,5.0,0.0,19.0012588500977,0.927522778511047,9.71243476867676,1.21761894226074,12.0,-0.344735622406006,0.0,0.0,1.21314382553101,0.0,0.454545468091965,41.82,268.000366210938,1.0,11.9973917007446,10.0,-492.835357666016,3.78590226173401,0.299006134271622,1.0,1.2705192565918,17.0351696014404,-35.269416809082,0.552684843540192,23.0,0.0,10.7698755264282,0.0,10.6620225906372,1094.06005859375,7.0639533996582,116.0,7.73910045623779,6.11358737945557,419.0,384.426544189453,0.0,13.9592924118042,4.64497089385986,706.935546875,1.0,1.81076502799988,2.73689436912537,0.0387888140976429,33.0,0.0,24.336311340332,24.9300479888916,1.78992223739624,4.0,0.833333313465118,0.0,10.0,0.0,3.0,0.706757128238678,5.93701934814453,2.43659996986389,0.0134987309575081,5.1289,0.0,0.0,1.0,174.850662231445,1.0,0.0661965683102608,0.0,0.0,3.0,0.00389674794860184,1252.0,19.3263888888889,0.0,-321.5390625,8.39273356401384,0.0,-23.0107173919678,19.3263893127441,0.0,5.78566732412886,12.0,0.0555555559694767,8.39273357391357,64.117790222168,8.0,0.0515406094491482,5.78566741943359,12.6327209472656,6.98101139068604,44.9636878967285,0.0,0.0,5.52356195449829,0.229203000664711,0.0982758104801178,16.0,5.14271450042725,0.0,0.589225471019745,2.89777374267578,29.4150581359863,1.0835474729538,2.00633978843689,27.0740013122559,1.0,0.0382112488150597,1.20643925666809,0.0,42.9639701843262,3.6280472278595,24.0,0.56406170129776,1.0,38.8159103393555,588.309143066406,0.5,5.85896444320679,0.29854542016983,42.4468231201172,1224.83715820312,0.0,2.34158778190613,8.01988983154297,0.226950168609619,1398.60314941406,0.0,0.0,2.67215824127197,2.70870018005371,0.90172415971756,1875.19946289062,0.288675129413605,0.200000002980232,0.0,3.0,1855.22973632812,39.0,0.497890949249268,41.8199996948242,116.0,115.319862365723,0.0,3.0,116.426170349121,1701.35424804688,2.67000007629395,0.0,0.117851130664349,0.0,0.0,1199.77087402344,62.8719253540039,0.0,0.534758746623993,1.0,60.1994667053223,0.410774558782578,0.0,0.0,-0.315618097782135,1.0,0.0,-0.755387842655182,0.0,0.799115002155304,0.16666667163372,0.0860730707645416,-0.0540588013827801,0.207630321383476,0.00443347822874784,0.0,2.0,-0.175160065293312,0.0,1.0,0.0,24.0,3.20463728904724,2.0,0.0,0.0,250.81022644043,461.223785400391,24.0,16.2650356292725,307.185991287231,0.187189534306526,3.0,0.0,4.01333427429199,0.0,0.0,0.208333333333333,0.0,89.8522033691406,5.0,0.679190397262573,0.0
-InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,12.0,0.0,0.0,6.37222766876221,6.0,1.0,0.0,75.9945,1.90699994564056,16.763786315918,0.0,0.425717383623123,3.0,0.0,0.0,0.0,0.0,0.240658104419708,13.245677947998,5.75600099563599,0.0,0.0,1.0,0.326115548610687,12.0,0.0,1.0,4.0,0.0,34.9688529968262,0.82417219877243,8.91384029388428,0.906366407871246,12.0,-0.344065010547638,0.0,1.0,0.894934296607971,0.0,0.5,61.69,313.963073730469,0.0,11.8500003814697,11.0,-558.933166503906,4.51713180541992,0.342602282762527,0.0,1.27498137950897,15.4054126739502,-47.9173469543457,0.608605861663818,21.0,0.0,9.96923446655273,0.0,9.14257907867432,541.070007324219,6.93541383743286,104.0,4.9417290687561,5.85111379623413,408.0,261.296600341797,0.0,12.8046846389771,3.80189442634583,465.173645019531,2.0,0.0,2.36154246330261,0.052999347448349,30.0,0.0,15.6028633117676,28.5030651092529,1.27455353736877,5.0,1.0,0.0,11.0,0.0,2.0,0.539568066596985,2.27557229995728,1.50849997997284,0.0,4.1549,0.0,0.0,0.0,180.610290527344,1.0,0.0397772379219532,0.0,0.0,0.0,0.0,1020.0,17.3553719008264,0.0,-321.53173828125,8.02222222222222,0.0,-27.5649185180664,17.3553714752197,0.0,5.0,12.0,0.0518340393900871,8.0222225189209,183.030517578125,7.0,0.075598880648613,5.0,11.2339496612549,6.13524007797241,37.7391357421875,0.0,0.0,5.39231729507446,0.156864285469055,0.318170249462128,18.0,4.40555047988892,0.0,0.45422375202179,2.74128437042236,33.9857559204102,0.808632433414459,1.67415964603424,26.4442329406738,2.0,0.0495481714606285,1.02911341190338,0.0,39.0816497802734,3.00305604934692,22.0,0.438368439674377,1.0,40.0517578125,392.229156494141,0.0,5.14320707321167,0.189631953835487,39.5063323974609,1115.69921875,0.5,0.0,6.05717945098877,0.183146074414253,1262.02917480469,0.0,0.0,1.59969234466553,0.0,0.681829750537872,1647.515625,0.0,0.0,0.0,4.0,1555.09802246094,30.0,0.235702261328697,61.689998626709,104.0,96.646484375,0.0,4.0,-52.6664695739746,1260.04211425781,2.23000001907349,0.0,0.0,0.0,0.0,1024.10681152344,48.936092376709,0.0,0.466754287481308,2.0,76.42041015625,0.54577624797821,0.0,0.0,-0.269379913806915,2.0,0.0,-0.971618950366974,0.0,0.745951771736145,0.151374712586403,0.21894645690918,-0.0832969024777412,0.317625373601913,-0.349236398935318,0.0,0.0,0.270592927932739,0.0,1.0,0.0,22.0,3.51917481422424,4.0,0.0,0.0,150.313400268555,267.595642089844,22.0,16.3966636657715,301.614992141724,0.193226426839828,0.0,0.0,2.62963938713074,1.0,0.0,0.181818181818182,0.0,80.7099990844727,4.0,0.888469755649567,0.25
-InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,8.0,0.0,0.0,1.5,5.0,1.0,0.94494080543518,67.6434,1.98599994182587,14.8090257644653,0.0,0.370060622692108,0.0,0.0,1.0,0.0,1.0,0.431341558694839,9.773042678833,0.310590237379074,0.0,0.0,0.0,0.152118429541588,0.0,1.0,4.0,4.0,0.0,31.9720726013184,1.01815342903137,10.9997568130493,1.47036910057068,0.0,-0.284390568733215,0.0,0.0,1.46226322650909,0.0,0.375,91.26,90.6321334838867,2.0,11.8900003433228,0.0,-146.570190429688,5.30563831329346,0.244953706860542,0.0,1.38242161273956,12.1817979812622,-11.8673000335693,0.581019461154938,16.0,0.0,7.44200134277344,0.0,7.26689052581787,1281.06005859375,4.17532110214233,76.0,0.0,3.71286463737488,196.0,432.990661621094,0.0,0.94494080543518,2.59263896942139,700.232055664062,4.0,0.16666667163372,1.95772755146027,0.0667481943964958,19.0,0.0,31.3837604522705,19.0919628143311,1.15188384056091,0.0,0.600000023841858,0.0,7.0,0.0,0.0,1.55484712123871,3.92634224891663,1.9815000295639,0.25,1.6576,0.0,0.0,0.0,47.4570503234863,0.0,0.0,0.0,0.0,5.0,0.0,452.0,14.0625,0.0,-76.7474899291992,6.07438016528926,0.0,-6.2139892578125,14.0625,1.0,5.26446280991736,6.0,0.020833333954215,6.07438039779663,21.3235607147217,0.0,0.0452491343021393,5.26446294784546,11.5337657928467,6.87216854095459,41.336238861084,0.0,0.0,5.0,0.273313522338867,0.040723130106926,4.0,5.66419172286987,0.0,0.826913297176361,2.72152900695801,23.9276924133301,1.33728325366974,1.92604613304138,21.0014228820801,1.0,0.0364612899720669,1.23251724243164,0.0,29.411584854126,1.77000296115875,16.0,0.858242869377136,0.0,24.499979019165,502.299224853516,1.99859499931335,3.24501752853394,0.506593585014343,28.7498378753662,1134.984375,4.0612621307373,1.08712863922119,3.7614369392395,0.0939654260873795,1250.59533691406,0.0,0.0,2.17303252220154,3.76471042633057,0.959276854991913,1630.1513671875,0.353553384542465,2.3676643371582,0.0,5.0,1489.47106933594,39.0,0.0,,76.0,107.12735748291,0.0,5.0,342.358520507812,1391.44189453125,1.89999997615814,0.0,0.0,0.0,0.0,846.802185058594,53.2177352905273,0.0,0.328258574008942,2.0,30.959264755249,0.173086687922478,0.0,0.0,-0.335463553667068,2.0,0.0,-0.279915601015091,0.0,0.772924661636353,0.0680413842201233,0.381152480840683,-0.0226638354361057,0.144337564706802,-0.371913105249405,0.0,5.0,0.259397923946381,0.0,0.0,0.0,16.0,0.596927344799042,5.0,1.0,0.0,226.723785400391,366.657440185547,16.0,9.99698734283447,222.21199798584,0.175758108496666,2.0,0.0,4.04750680923462,0.0,0.0,0.25,0.0,67.3699035644531,4.0,0.988475680351257,0.0
-InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,8.0,1.09204828739166,0.0,6.67872285842896,12.0,0.0,0.0,76.756,0.82099997997284,12.8555965423584,0.0,0.357090026140213,0.0,0.0,0.0,0.0,1.0,0.455589383840561,5.64598369598389,3.99074840545654,0.0,0.0,2.0,0.279260575771332,6.0,0.0,0.0,7.0,0.0,15.9979314804077,1.35819792747498,11.2283430099487,2.019127368927,6.0,-0.374831587076187,0.0,2.0,2.47780919075012,0.0,0.5,55.84,168.323318481445,1.0,11.8900003433228,4.0,-301.153961181641,4.61805820465088,0.0793886631727219,1.0,1.24536991119385,15.2840929031372,-26.0333633422852,0.432690531015396,20.0,0.0,9.43395805358887,0.0,8.05078029632568,1301.05004882812,6.62723159790039,94.0,2.31898379325867,5.11328125,244.0,444.421417236328,0.0,8.05601978302002,3.59598755836487,795.132080078125,0.0,0.0,2.13680672645569,0.178879618644714,32.0,0.0,30.6853466033936,22.6712551116943,1.07108044624329,3.0,1.0,0.0,7.0,0.0,0.0,0.65088826417923,0.750648975372314,0.866400003433228,0.0,1.8443,0.0,0.0,2.0,103.139228820801,2.0,0.153112486004829,0.0,0.0,4.0,0.0,754.0,18.05,0.0,-184.530502319336,8.44444444444444,0.0,-15.9518060684204,18.0499992370605,0.0,4.49632653061224,6.0,0.0240562614053488,8.44444465637207,75.6126937866211,3.0,0.0588708110153675,4.4963264465332,12.5967149734497,6.38655233383179,44.7106513977051,0.0,0.0,5.32192802429199,0.381935507059097,0.123399987816811,9.0,4.63630247116089,0.0,0.725296199321747,3.14649605751038,23.4578647613525,1.29765629768372,2.18896913528442,22.4911079406738,2.0,0.0369995124638081,1.27129185199738,0.0,30.4872283935547,3.47563576698303,20.0,0.611510455608368,0.0,36.760066986084,537.132019042969,1.71250033378601,5.68105602264404,0.249587744474411,38.1515693664551,1216.58874511719,0.0,4.37438154220581,8.44493675231934,0.156036093831062,1395.40124511719,1.0,0.0,1.35748136043549,8.9466781616211,0.87660002708435,1912.32104492188,0.0,0.0,0.0,5.0,2129.93041992188,41.0,0.472972095012665,55.8400001525879,94.0,128.601257324219,0.0,5.0,276.098083496094,2010.90954589844,2.55999994277954,0.16666667163372,0.0,0.0,0.0,1096.28601074219,51.9964332580566,0.0,0.675135433673859,0.0,48.7046203613281,0.274703830480576,0.0,0.0,-0.401711314916611,0.0,0.0,-0.491483569145203,0.0,0.79919421672821,0.0680413842201233,-0.046521820127964,-0.0424864739179611,0.175366476178169,0.33311465382576,0.0,5.0,-0.333760142326355,0.0,0.0,0.0,20.0,1.08447456359863,5.0,0.0,0.0,272.316864013672,487.213012695312,20.0,13.8916921615601,258.167993545532,0.209462150931358,3.0,0.0,4.91000843048096,0.0,0.0,0.35,0.0,79.3767013549805,7.0,2.29960417747498,0.200000002980232
-InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,10.0,0.5,0.0,1.19055080413818,5.0,2.0,0.0,64.8968,1.4099999666214,16.7428436279297,0.0,0.391425669193268,0.0,0.0,0.0,0.0,0.0,0.299991250038147,13.0150365829468,4.6449728012085,0.0,0.0,0.0,0.283323168754578,6.0,0.0,0.0,4.0,0.0,15.9959230422974,0.40736648440361,8.82687091827393,0.394677221775055,6.0,-0.325512439012527,0.0,0.0,0.419073104858398,0.0,0.5,57.42,137.510070800781,0.0,11.9934053421021,6.0,-206.5908203125,4.67467164993286,0.333011895418167,0.0,1.27479696273804,11.9662551879883,-19.3480911254883,0.583379983901978,16.0,0.0,7.61339235305786,0.0,6.61897611618042,721.049987792969,4.47630262374878,72.0,4.32963848114014,3.18331098556519,238.0,377.661102294922,0.0,6.45510816574097,2.54541063308716,567.386169433594,1.0,0.0,1.54065799713135,0.0507480278611183,18.0,0.0,22.9341049194336,24.8447513580322,1.03473269939423,2.0,1.0,0.0,9.0,0.0,0.0,0.44160071015358,0.163296803832054,0.404100000858307,0.0,1.8306,0.0,0.0,1.0,70.8412246704102,0.0,0.0,1.0,0.0,0.0,0.0,500.0,14.0625,0.0,-106.429634094238,7.35,0.0,-9.96757888793945,14.0625,0.0,5.77777777777778,6.0,0.0277777779847383,7.34999990463257,93.1988525390625,4.0,0.0237628296017647,5.77777767181396,9.58385372161865,4.75847434997559,34.2658958435059,0.0,0.0,5.0,0.171902775764465,0.180908530950546,13.0,3.31377935409546,0.0,0.733078896999359,1.65579080581665,18.6289024353027,1.10135471820831,0.96049278974533,18.1595726013184,1.0,0.0482262037694454,0.639119148254395,0.0,23.237943649292,1.53058302402496,16.0,0.280723690986633,1.0,20.6575717926025,421.972320556641,0.512992799282074,1.89444768428802,0.151393130421638,18.3806686401367,782.190612792969,0.16666667163372,2.96148872375488,2.42195320129395,0.18855020403862,842.194885253906,1.0,0.5,1.10517168045044,1.81985867023468,0.819091498851776,1031.74621582031,0.0,0.0,0.0,5.0,935.954772949219,31.0,0.0,57.4199981689453,72.0,99.5336074829102,0.0,5.0,240.151031494141,803.711669921875,2.11999988555908,0.0,0.0,0.0,0.0,773.976989746094,50.9630126953125,0.0,0.436180055141449,1.0,44.1928443908691,0.266921132802963,0.0,0.0,-0.383918553590775,1.0,0.0,-0.401013940572739,1.0,0.973190546035767,0.0833333358168602,0.294630765914917,-0.037556629627943,0.117851130664349,-0.179339334368706,0.0,3.0,0.0879173949360847,0.0,1.0,0.0,16.0,1.06733691692352,4.0,0.0,0.0,194.560104370117,292.300994873047,16.0,12.7992992401123,206.139995574951,0.21660353243351,0.0,0.0,2.87814140319824,0.0,0.0,0.25,0.0,66.2997970581055,4.0,0.84966629743576,0.0
-InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,9.0,1.0,0.0,1.65096366405487,7.0,0.0,1.31037068367004,74.4552,2.49900007247925,15.5447416305542,0.0,0.479633510112762,1.0,0.0,1.0,0.0,0.0,0.449523508548737,11.5462522506714,1.91535747051239,0.0,0.0,1.0,0.392335653305054,6.0,0.0,1.0,5.0,0.0,34.9688529968262,2.02742528915405,10.037389755249,2.00426173210144,6.0,-0.296695500612259,1.0,1.0,2.23486733436584,0.0,0.444444447755814,57.37,178.206512451172,0.0,11.8900003433228,5.0,-263.279327392578,3.64516091346741,0.307081580162048,0.0,1.60560345649719,13.9746913909912,-25.9075183868408,0.676446437835693,18.0,0.0,8.21547412872314,0.0,8.33525562286377,1063.06005859375,6.03379964828491,90.0,1.65096366405487,3.7203311920166,248.0,437.532043457031,0.0,5.85380077362061,2.9945707321167,646.402465820312,1.0,1.31037068367004,1.77472567558289,0.0896006003022194,27.0,0.0,34.1209335327148,28.5508003234863,1.06855046749115,3.0,0.800000011920929,0.0,8.0,0.0,0.0,1.76937770843506,5.05395364761353,2.24810004234314,0.272833198308945,3.9902,0.0,0.0,2.0,109.728622436523,0.0,0.288575828075409,0.0,0.0,3.0,0.0833333358168602,622.0,16.0555555555556,0.0,-162.111221313477,5.96982167352538,0.0,-15.9522571563721,16.0555553436279,0.0,4.26666666666667,6.0,0.0240562614053488,5.96982145309448,87.6478271484375,3.0,0.0491262935101986,4.26666688919067,12.2618455886841,6.32492589950562,43.1050682067871,0.0,0.0,5.16992521286011,0.167623966932297,0.14234584569931,11.0,5.79555225372314,0.0,0.710580885410309,3.19294619560242,34.0465621948242,1.04980027675629,1.76651644706726,30.0952663421631,0.0,0.046368382871151,1.22604632377625,0.0,40.2879829406738,4.54256200790405,18.0,0.592036783695221,0.0,40.314338684082,528.090759277344,1.89207994937897,5.17491149902344,0.33039590716362,37.6660423278809,977.977600097656,0.0,3.66545391082764,6.12032604217529,0.265532582998276,1108.44079589844,0.0,0.0,2.83950853347778,3.71132397651672,0.85765415430069,1537.60034179688,0.465451836585999,2.17637634277344,0.0,4.0,1455.75073242188,37.0,0.550863802433014,57.3699989318848,90.0,107.245498657227,1.0,4.0,259.325531005859,1159.6171875,2.11999988555908,0.5,0.144337564706802,0.0,0.0,909.681823730469,49.7967948913574,0.0,0.471000880002975,1.0,54.4583206176758,0.289419114589691,0.0,0.0,-0.453077703714371,1.0,0.0,-0.427582949399948,0.0,0.791192770004272,0.0680413842201233,0.407260537147522,-0.042075514793396,0.150174587965012,-0.195565566420555,0.0,5.0,-0.0654670000076294,0.0,0.0,0.0,18.0,6.13390064239502,3.0,0.0,0.0,269.405334472656,398.014923095703,18.0,17.5798282623291,272.56299495697,0.200762391090393,0.0,0.0,2.60567140579224,1.0,0.0,0.277777777777778,0.0,76.4582977294922,5.0,1.39281821250916,0.0
-InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,11.0,0.0,0.0,0.685006737709045,6.0,0.0,1.14471423625946,93.528,2.70199990272522,15.6042709350586,0.0,0.462906271219254,1.0,0.0,1.0,0.0,5.0,0.401559710502625,9.73253154754639,2.37867832183838,0.0,0.0,2.0,0.128456085920334,12.0,0.0,2.0,6.0,1.0,34.9688529968262,1.75826609134674,12.5454902648926,2.29368257522583,12.0,-0.289559066295624,1.0,0.0,2.4710488319397,0.0,0.454545468091965,54.5,264.272796630859,0.0,11.8500003814697,10.0,-465.012115478516,5.31536197662354,0.217782109975815,2.0,1.30295634269714,16.8302154541016,-35.4389152526855,0.438490390777588,24.0,0.0,11.7162752151489,0.0,10.0700387954712,1657.05004882812,8.53117275238037,122.0,25.4285526275635,6.69637727737427,456.0,405.720886230469,0.0,12.8416290283203,5.12962818145752,713.902954101562,2.0,5.84407377243042,3.20806431770325,0.121367886662483,34.0,0.0,26.0173473358154,27.7482891082764,2.2046582698822,3.0,0.833333313465118,0.0,10.0,0.0,0.0,0.928746819496155,3.12936091423035,1.76900005340576,0.0625,4.02588,0.0,1.0,0.0,177.061111450195,0.0,0.100592233240604,0.0,0.0,1.0,0.020833333954215,1341.0,18.7810650887574,0.0,-311.55517578125,9.08734693877551,0.0559016987681389,-23.7438488006592,18.7810649871826,0.0,5.01925925925926,17.0,0.099381260573864,9.08734703063965,75.7516555786133,9.0,0.0869406387209892,5.01925945281982,14.2600069046021,8.49998664855957,54.0226516723633,0.0,0.0,5.58496236801147,0.25492262840271,0.113063231110573,6.0,6.5637903213501,0.0,0.605559289455414,4.73718118667603,33.1527061462402,1.06553685665131,3.21455359458923,29.308837890625,0.0,0.0414157472550869,2.22136640548706,1.0,40.4543762207031,3.41798567771912,26.0,1.28171324729919,0.0,39.2329559326172,594.242065429688,0.0,5.31826782226562,0.766956984996796,36.9735794067383,1720.64086914062,0.5,0.0,6.4819278717041,0.081189252436161,1991.37036132812,1.0,1.41421353816986,1.45105040073395,0.0,0.886936783790588,2708.82958984375,0.102062076330185,0.0,0.0,3.0,2660.06323242188,45.0,0.216506347060204,,122.0,153.605117797852,0.0,4.0,141.448089599609,2493.31762695312,3.0,0.0,0.0510310381650925,0.0,0.0,1178.9150390625,64.6804275512695,0.0,0.294212251901627,0.0,63.1872024536133,0.394440740346909,0.144337564706802,0.0,-0.133300393819809,0.0,0.0,-0.694054484367371,0.0,0.874534785747528,0.287457466125488,-0.0021117920987308,-0.052894402295351,0.244320973753929,-0.0507647804915905,0.0,0.0,0.0489035360515118,0.0,0.0,0.0,26.0,0.183199405670166,4.0,1.0,0.0,271.830444335938,478.310455322266,26.0,18.591178894043,319.689992904663,0.164487555623055,4.0,0.0,3.97788190841675,1.0,0.365148365497589,0.230769230769231,0.25,105.415496826172,6.0,1.89385735988617,0.0
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,14.0,0.81649661064148,0.0,5.04042720794678,6.0,0.0,1.38199138641357,76.5485,2.6470000743866,20.6387825012207,0.0,0.425717622041702,4.0,0.0,1.0,0.0,0.0,0.324270039796829,17.4506797790527,0.962526738643646,0.0,0.0,1.0,0.418230891227722,12.0,0.0,0.0,6.0,0.0,34.9688529968262,1.11066746711731,9.36573600769043,1.081822514534,12.0,-0.334130376577377,0.0,1.0,1.20987808704376,0.0,0.5,71.48,364.074859619141,1.0,11.9884796142578,8.0,-812.404235839844,3.57295894622803,0.384146422147751,1.0,1.34284281730652,17.9054126739502,-59.9479331970215,0.592855215072632,24.0,0.0,11.163722038269,0.0,11.1928215026855,744.090026855469,8.01730346679688,122.0,4.55375957489014,5.52457904815674,535.0,254.210021972656,0.0,12.6744508743286,4.73503637313843,567.24951171875,1.0,1.24473977088928,2.91460776329041,0.0512011982500553,35.0,0.0,22.1642761230469,17.547025680542,2.07380795478821,5.0,1.0,0.0,13.0,0.0,3.0,0.733419120311737,4.15303659439087,2.0378999710083,0.0134987309575081,3.0633,0.0,0.0,2.0,225.101989746094,3.0,0.0871115773916245,0.0,0.0,2.0,0.00449957698583603,1565.0,20.3136,0.0,-502.297241210938,8.5895061728395,0.0,-37.0648994445801,20.3136005401611,0.0,6.0464009518144,12.0,0.0464116781949997,8.58950614929199,120.478515625,6.0,0.0607335232198238,6.04640102386475,12.9284105300903,6.94492292404175,41.8937225341797,1.0,0.0,5.58496236801147,0.103270255029202,0.194859236478806,14.0,5.08771133422852,0.0,0.411153554916382,3.10441184043884,39.6767501831055,0.917456567287445,1.81282818317413,31.0220146179199,1.0,0.0283801611512899,1.19936168193817,0.0,50.8040962219238,4.80073833465576,25.0,0.543087422847748,1.0,50.5209350585938,497.806365966797,0.0,5.08550453186035,0.304241746664047,41.1273612976074,1192.13110351562,0.0,1.02598559856415,7.05280017852783,0.187391191720963,1363.19921875,0.0,0.0,2.8900158405304,1.61683428287506,0.805140793323517,1837.49987792969,0.288675129413605,0.0833333358168602,0.0,4.0,1791.27563476562,35.0,0.786566078662872,,122.0,117.829544067383,0.0,5.0,-109.864837646484,1477.74194335938,2.11999988555908,0.200000002980232,0.144337564706802,0.0,0.0,1379.65380859375,57.8868446350098,0.0,0.851589143276215,0.0,77.4949569702148,0.588846445083618,0.0,0.0,-0.439231991767883,1.0,0.0,-1.31396424770355,0.0,0.891068935394287,0.151374712586403,-0.0518971160054207,-0.0969584360718727,0.268025726079941,0.075936384499073,0.0,1.0,-0.0255056992173195,0.0,0.0,0.0,25.0,0.0,3.0,1.0,1.0,157.174209594727,350.721801757812,25.0,10.8490600585938,350.614990234375,0.148889571428299,3.0,0.0,2.13137221336365,1.0,0.0,0.24,0.0,85.4498977661133,6.0,1.05673038959503,0.5
-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%29,8.0,0.0,0.0,2.40685200691223,5.0,1.0,0.0,56.4768,2.10400009155273,9.03914737701416,0.0,0.558617055416107,2.0,,0.0,0.0,1.0,0.431149035692215,6.65454196929932,12.4308309555054,0.0,0.0,0.0,0.144404903054237,6.0,0.0,0.0,2.0,0.0,34.9701538085938,0.960093557834625,9.72548866271973,0.797893106937408,6.0,-0.348026484251022,0.0,,0.88656210899353,0.0,0.5,32.59,213.059616088867,0.0,11.9985370635986,6.0,-206.208221435547,5.09210109710693,0.302143484354019,1.0,1.55948281288147,9.8449354171753,-32.8010597229004,0.569716691970825,13.0,,6.13022899627686,,5.38276815414429,328.040008544922,4.13940525054932,60.0,2.14426136016846,2.60883259773254,155.0,194.414123535156,0.0,7.57937431335449,2.00753474235535,188.162307739258,1.0,0.0,1.16523063182831,0.0570239312946796,16.0,,11.9988632202148,11.7336311340332,0.663434386253357,3.0,1.0,,7.0,0.0,,0.472573101520538,2.88490223884583,1.6985000371933,0.0,3.9914,,0.0,,86.8162002563477,1.0,0.107142858207226,0.0,0.0,1.0,0.0,262.0,11.0769230769231,0.0,-84.0244369506836,5.0242214532872,0.0,-13.3655710220337,11.0769233703613,,3.32409972299169,6.0,0.0240562614053488,5.02422142028809,65.9130859375,3.0,0.0653127580881119,3.32409977912903,8.60137176513672,4.60340785980225,28.1031360626221,0.0,,4.70043992996216,0.20678474009037,0.161760315299034,9.0,3.29439663887024,0.0,0.477120608091354,2.21659779548645,29.559965133667,0.461777746677399,1.07499957084656,17.5679378509521,1.0,0.0287960413843393,0.706988573074341,0.0,26.1910629272461,1.94286894798279,13.0,0.341370403766632,,32.6824417114258,341.560668945312,0.0,2.12706422805786,0.169737562537193,18.1761169433594,780.319885253906,0.0,1.14297616481781,2.76955556869507,0.226403653621674,855.311401367188,0.0,0.0,0.964203774929047,0.934275984764099,0.838239669799805,1078.45239257812,0.0,0.0,0.0,2.0,948.019287109375,22.0,0.16666667163372,32.5900001525879,60.0,32.2823944091797,,2.0,-18.6455001831055,621.462097167969,2.00999999046326,0.0,0.0,0.0,0.0,394.370544433594,16.8319091796875,0.0,0.186987280845642,1.0,44.5346908569336,0.522879362106323,0.0,0.0,-0.0831747055053711,1.0,0.0,-0.50606507062912,0.0,0.809719264507294,0.0680413842201233,-0.00109663745388389,-0.0804985910654068,0.184195280075073,-0.022501839324832,0.0,1.0,0.0105084888637066,1.0,1.0,,13.0,3.74135875701904,2.0,0.0,0.0,79.2186508178711,76.6712036132812,13.0,4.78114652633667,209.010994911194,0.359549582004547,3.0,0.0,1.8691577911377,,0.0,0.153846153846154,0.0,58.6402015686035,2.0,0.515447735786438,0.0
-InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,14.0,0.825481832027435,0.0,5.81609010696411,8.0,2.0,1.36134612560272,100.448,3.72699999809265,21.9592418670654,0.0,0.370997667312622,3.0,0.0,1.0,0.0,1.0,0.352955371141434,15.4301118850708,0.368896216154099,0.0,0.0,4.0,0.436831027269363,12.0,0.0,0.0,9.0,0.0,19.0012626647949,1.31620895862579,10.4196319580078,1.49905526638031,12.0,-0.31399068236351,0.0,1.0,1.612144947052,0.0,0.5,69.48,297.051635742188,0.0,11.9973793029785,10.0,-683.782958984375,3.60817074775696,0.27700287103653,0.0,1.23613631725311,21.4409465789795,-40.8518905639648,0.512183308601379,29.0,0.0,13.7734050750732,0.0,12.4442749023438,1589.08996582031,9.49330711364746,142.0,8.61584568023682,7.18378400802612,668.0,413.506774902344,0.0,15.8731393814087,5.76849460601807,951.850891113281,0.0,1.69659698009491,3.61281490325928,0.106312692165375,44.0,0.0,31.0859336853027,23.4082660675049,2.32803773880005,4.0,1.0,0.0,13.0,0.0,3.0,0.684409618377686,7.49719142913818,2.73810005187988,0.0134987309575081,4.1697,0.0,0.0,3.0,211.072555541992,1.0,0.127899244427681,0.0,0.0,3.0,0.00449957698583603,2512.0,25.2622222222222,0.0,-485.867736816406,12.1427721594289,0.0,-29.0276546478271,25.2622222900391,0.0,7.5712,12.0,0.0555555559694767,12.1427717208862,52.6717376708984,8.0,0.0613085217773914,7.57119989395142,15.9872226715088,8.39499950408936,54.9480667114258,0.0,0.0,5.85798120498657,0.191016808152199,0.0741272419691086,12.0,5.7998948097229,0.0,0.581946194171906,3.86300849914551,37.3239860534668,1.33958148956299,2.43346571922302,34.8451194763184,3.0,0.0329434797167778,1.55989801883698,0.0,50.6835289001465,4.7967700958252,30.0,0.764832019805908,0.0,52.4173965454102,657.886657714844,0.355689316987991,6.49916553497314,0.381192266941071,53.022144317627,1548.13269042969,0.16666667163372,3.95035934448242,8.71041011810303,0.181009367108345,1767.92236328125,0.0,0.0,2.58726644515991,4.21094274520874,0.92587274312973,2355.9296875,0.288675129413605,0.317323595285416,0.0,6.0,2468.00170898438,48.0,0.770685791969299,69.4800033569336,142.0,283.595550537109,0.0,6.0,116.455116271973,2231.24951171875,2.67000007629395,0.57235711812973,0.144337564706802,0.0,0.0,1635.63391113281,110.537673950195,0.0,0.818706035614014,0.0,64.2601547241211,0.418053805828094,0.0,0.0,-0.407630890607834,0.0,0.0,-0.962317764759064,0.0,0.892799735069275,0.16666667163372,-0.061580378562212,-0.057492658495903,0.196817278862,0.0359046123921871,0.0,3.0,0.20310840010643,0.0,0.0,0.0,30.0,0.0,2.0,0.0,0.0,293.820709228516,676.345703125,30.0,16.6329402923584,389.223989486694,0.136350870132446,2.0,0.0,4.19458436965942,0.0,0.0,0.3,0.0,107.731903076172,9.0,2.33454632759094,0.0
-InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,10.0,0.0,0.0,3.53277564048767,4.0,1.0,0.0,59.7055,2.58200001716614,14.1120643615723,0.0,0.351053565740585,0.0,0.0,0.0,0.0,4.0,0.413027673959732,10.7228851318359,7.56574392318726,0.0,0.0,0.0,0.150239497423172,0.0,1.0,2.0,4.0,0.0,15.9979457855225,0.963741898536682,9.86914920806885,1.29813599586487,0.0,-0.400744020938873,0.0,0.0,1.38711190223694,0.0,0.5,61.27,90.0138473510742,3.0,11.9962329864502,0.0,-130.64289855957,5.20491313934326,0.31987863779068,4.0,1.20617115497589,11.2591485977173,-18.6266784667969,0.442089974880219,15.0,0.0,7.18507051467896,0.0,5.88675594329834,1234.0400390625,4.45997476577759,68.0,2.02732348442078,3.71103000640869,207.0,440.589233398438,0.0,5.19102096557617,2.44783616065979,639.45556640625,3.0,0.0,1.82431471347809,0.0913520753383636,20.0,0.0,27.7837600708008,21.3314018249512,0.743387579917908,0.0,1.0,0.0,9.0,0.0,0.0,0.433186739683151,1.54604351520538,-1.24339997768402,0.0,1.6869,0.0,0.0,0.0,47.7616233825684,0.0,0.098470412194729,0.0,0.0,5.0,0.0,390.0,13.0666666666667,0.0,-69.3195266723633,6.55401662049861,0.0,-9.88337326049805,13.0666666030884,0.0,3.8109640831758,6.0,0.0240562614053488,6.55401659011841,71.1999893188477,0.0,0.0625831782817841,3.81096410751343,9.95490550994873,5.9418625831604,38.7982406616211,0.0,0.0,4.90689039230347,0.148809745907784,0.134186923503876,4.0,4.15121936798096,0.0,0.83035558462143,2.90400981903076,16.8544330596924,1.20514869689941,1.98200595378876,16.3292026519775,1.0,0.0402021855115891,1.24642074108124,0.0,21.6302623748779,1.81854486465454,15.0,0.787663698196411,1.0,22.3257579803467,459.403076171875,0.421716332435608,3.08989310264587,0.294696837663651,20.9344120025635,874.467224121094,1.5,3.18555998802185,3.77645373344421,0.145979359745979,963.383728027344,0.0,0.0,0.811611413955688,3.28384494781494,0.865813076496124,1234.15881347656,0.0,0.0,1.0,3.0,1230.81616210938,38.0,0.19245009124279,,68.0,82.1908111572266,0.0,3.0,350.575378417969,967.309692382812,2.23000001907349,0.0,0.0,0.0,0.0,770.098510742188,39.0490455627441,0.0,0.266136974096298,2.0,39.958080291748,0.169644415378571,0.0,0.0,-0.200005933642387,2.0,0.0,-0.246215879917145,0.0,0.733306705951691,0.0555555559694767,0.186295419931412,-0.0351047329604626,0.189678534865379,-0.198853492736816,0.0,3.0,0.0895030573010445,2.0,0.0,0.0,15.0,2.87736177444458,4.0,1.0,0.0,233.77799987793,339.297088623047,15.0,11.3185081481934,190.140995979309,0.259942978620529,4.0,0.0,2.10001277923584,0.0,0.0,0.266666666666667,0.0,55.0186004638672,4.0,1.2891663312912,0.0
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,10.0,0.0,0.0,0.0,19.0,0.0,0.0,95.575,4.97800016403198,20.7864303588867,0.0,0.385485231876373,0.0,0.0,0.0,0.0,5.0,0.330487072467804,15.3878297805786,1.11071693897247,1.0,0.0,0.0,0.220429271459579,0.0,0.0,0.0,12.0,0.0,31.9750823974609,6.58407163619995,12.2822151184082,11.3550128936768,0.0,-0.322603464126587,0.0,0.0,11.9540205001831,0.0,0.5,171.32,121.741226196289,0.0,11.8900003433228,0.0,-191.7392578125,5.30952310562134,0.305211842060089,0.0,1.32927787303925,14.7781744003296,-14.8384742736816,0.613305628299713,19.0,0.0,8.94974708557129,2.0,7.47487354278564,1258.09997558594,4.97487354278564,82.0,1.89464569091797,4.10615539550781,282.0,545.984069824219,0.0,0.0,1.78033006191254,859.910766601562,0.0,0.0,1.29549515247345,0.103107191622257,24.0,0.0,44.3945541381836,16.1596050262451,0.603553414344788,0.0,1.0,0.0,9.0,0.0,0.0,4.38178062438965,17.085823059082,4.13350009918213,0.670820415019989,6.3065,0.0,0.0,4.0,81.2896957397461,0.0,0.0,0.0,0.0,8.0,0.0,792.0,19.0,0.0,-128.029159545898,9.8336483931947,0.0,-9.90802478790283,19.0,2.0,8.0,0.0,0.0,9.83364868164062,34.9453163146973,0.0,0.0,8.0,16.7507877349854,14.4787397384644,52.5774459838867,0.0,0.0,5.24792766571045,0.15661033987999,0.0523348711431026,4.0,15.9270429611206,0.0,0.817677676677704,13.5658483505249,57.9097175598145,1.28782105445862,13.7110996246338,55.9487342834473,0.0,0.0242009777575731,11.2262506484985,0.0,74.1847991943359,2.87132024765015,18.0,12.0262660980225,0.0,61.4398422241211,632.779968261719,0.711378633975983,4.62132024765015,6.70454072952271,67.8181686401367,1357.98132324219,0.0,4.36259603500366,3.32582521438599,0.139213547110558,1475.92126464844,0.0,0.0,1.85355341434479,0.0,0.94766515493393,1821.19775390625,0.353553384542465,0.0,0.0,8.0,1820.50048828125,41.0,0.0,171.320007324219,82.0,218.197189331055,2.0,8.0,424.242858886719,1649.79467773438,1.35000002384186,1.44224953651428,0.0,0.0,0.0,1051.65002441406,90.0497512817383,0.0,0.595385253429413,0.0,30.9980792999268,0.182322308421135,0.0,0.0,-0.470932185649872,0.0,0.0,-0.287152916193008,0.0,0.882901430130005,0.0,0.397346585988998,-0.0222224220633507,0.0,-0.366467952728271,0.0,4.0,0.186016753315926,0.0,0.0,0.0,18.0,0.245409294962883,4.0,0.0,0.0,364.5673828125,574.184143066406,18.0,10.7901773452759,362.311002731323,0.20419605076313,2.0,0.0,3.2553699016571,0.0,0.0,0.666666666666667,0.0,95.0817031860352,12.0,2.14323043823242,0.0
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,8.0,0.0,0.0,3.20884418487549,16.0,0.0,0.0,74.55,3.82399988174438,12.2110576629639,0.0,0.524986624717712,3.0,0.0,0.0,0.0,1.0,0.53665965795517,8.09806728363037,3.41588759422302,0.0,0.0,0.0,0.262066811323166,0.0,0.0,0.0,6.0,0.0,34.9710578918457,2.4761700630188,11.4030170440674,3.21433639526367,0.0,-0.267477780580521,0.0,1.0,2.6402428150177,0.0,0.5,45.61,245.903350830078,2.0,11.9985313415527,1.0,-271.909393310547,6.35272932052612,0.247381180524826,2.0,1.4773496389389,12.8783149719238,-27.9206581115723,0.415703356266022,16.0,0.0,7.26863193511963,0.0,6.84131908416748,721.059997558594,4.41208791732788,70.0,0.0,3.13549852371216,193.0,296.850616455078,0.0,2.17637634277344,1.10313367843628,328.244720458984,0.0,0.0,0.70104455947876,0.123982265591621,21.0,0.0,23.9693126678467,13.5169019699097,0.478822350502014,0.0,1.0,0.0,7.0,0.0,0.0,1.22461128234863,5.79461193084717,2.40720009803772,0.0,4.8439,0.0,0.0,0.0,133.465026855469,1.0,0.444055199623108,0.0,0.0,5.0,0.0,478.0,16.0,0.0,-147.57991027832,7.35,0.0,-15.1540479660034,16.0,1.0,5.77777777777778,0.0,0.0,7.34999990463257,16.9558963775635,0.0,0.0,5.77777767181396,12.8436946868896,7.03632116317749,39.6106872558594,0.0,0.0,5.0,0.21284282207489,0.0312404818832874,3.0,6.14688587188721,0.0,0.546934068202972,3.87249732017517,46.4004707336426,0.604776203632355,2.69311714172363,25.0254306793213,3.0,0.0249042902141809,1.10713028907776,0.0,43.0775604248047,3.04986238479614,15.0,0.616293370723724,0.0,53.3813018798828,525.798095703125,1.88988161087036,4.11481142044067,0.492122799158096,44.2185325622559,1268.05029296875,0.0,0.800000011920929,3.35990405082703,0.236914500594139,1361.08178710938,1.0,0.0,1.58251559734344,6.10283517837524,0.968759536743164,1662.412109375,0.0,0.0,0.0,3.0,1628.32788085938,32.0,0.536491930484772,45.6100006103516,70.0,81.3176040649414,0.0,3.0,50.9472732543945,1375.48559570312,1.89999997615814,0.0,0.0,0.0,0.0,600.154113769531,37.2420959472656,0.0,0.303102254867554,0.0,41.4375610351562,0.45306596159935,0.0,0.0,-0.192894443869591,0.0,0.0,-0.500980913639069,0.0,0.735301077365875,0.0,0.101045526564121,-0.0514425672590733,0.0,-0.0436875633895397,0.0,4.0,-0.0335948430001736,0.0,0.0,0.0,15.0,0.670557737350464,2.0,0.0,0.0,161.11686706543,178.156127929688,15.0,7.33635234832764,288.541995048523,0.241823896765709,3.0,0.0,2.59903597831726,3.0,0.0,0.4,0.0,75.6871032714844,6.0,1.51395452022552,0.0
-InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,11.0,0.0,0.0,5.29643678665161,0.0,0.0,0.0,78.514,4.48199987411499,18.8772163391113,0.0,0.455412149429321,2.0,0.0,0.0,0.0,0.0,0.159260347485542,16.7402057647705,6.47972106933594,0.0,0.0,2.0,0.206400826573372,18.0,0.0,0.0,2.0,0.0,34.970157623291,1.19823515415192,10.106162071228,1.44020092487335,18.0,-0.176254794001579,0.0,0.0,1.44028222560883,0.0,0.454545468091965,51.56,374.680053710938,0.0,11.9985179901123,10.0,-440.081817626953,6.6029167175293,0.415095627307892,0.0,1.22978389263153,13.9493827819824,-34.1265907287598,0.615111351013184,20.0,0.0,9.75401973724365,0.0,8.52605056762695,520.059997558594,7.38314485549927,104.0,6.70422315597534,6.09181356430054,372.0,246.310485839844,0.0,12.4174356460571,4.80068922042847,289.304870605469,0.0,0.0,2.78136515617371,0.00569034367799759,31.0,0.0,12.2256555557251,16.7039451599121,2.08330392837524,6.0,0.833333313465118,0.0,10.0,0.0,0.0,0.571664392948151,4.83911991119385,2.19980001449585,0.0,3.9074,0.0,0.0,0.0,232.672760009766,2.0,0.123358629643917,0.0,0.0,0.0,0.0,852.0,14.9173553719008,0.0,-273.286651611328,6.84,0.0,-21.192289352417,14.9173555374146,0.0,3.4425,18.0,0.0655555576086044,6.84000015258789,8.491135597229,8.0,0.100771859288216,3.44250011444092,11.675443649292,6.58302116394043,38.7343444824219,0.0,0.0,5.32192802429199,0.10751548409462,0.0136735355481505,18.0,4.8213062286377,0.0,0.396641284227371,3.36758232116699,36.8654594421387,0.465876460075378,2.1705105304718,27.2881927490234,0.0,0.0268988721072674,1.30794787406921,0.0,39.8564071655273,2.88035488128662,22.0,0.587034225463867,0.0,45.4246215820312,612.499389648438,0.0,4.62608289718628,0.321749895811081,42.3315277099609,1337.90588378906,3.30192732810974,0.0,6.07457494735718,0.17470882833004,1548.69799804688,0.0,0.0,1.07690334320068,0.0,0.986326456069946,2093.9970703125,0.0,0.0,0.0,4.0,2063.58349609375,28.0,0.328532844781876,,104.0,58.5188446044922,0.0,4.0,-128.369567871094,1622.25720214844,2.33999991416931,0.0,0.0,0.0,0.0,729.386657714844,35.9920196533203,0.0,0.205220639705658,0.0,50.8305358886719,0.603358685970306,0.0,0.0,-0.0579583048820496,0.0,0.0,-0.708677172660828,0.0,0.802318096160889,0.25,-0.0761639997363091,-0.0549550876021385,0.359116762876511,-0.050009161233902,0.0,0.0,0.0303353201597929,0.0,0.0,0.0,22.0,0.527458250522614,4.0,1.0,4.0,152.956481933594,179.65559387207,22.0,10.3729915618896,295.087993621826,0.110368110239506,0.0,0.0,2.02959322929382,2.0,0.0,0.0909090909090909,0.0,86.3010025024414,2.0,0.107417851686478,0.0
-InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,8.0,0.0,0.0,6.35979080200195,7.0,0.0,0.0,88.2544,2.01900005340576,13.2011365890503,0.0,0.43162328004837,0.0,1.0,0.0,0.0,0.0,0.440560340881348,8.78296947479248,0.0,0.0,2.0,0.0,,6.0,0.0,0.0,6.0,0.0,,2.14605331420898,,2.999183177948,6.0,,0.0,6.0,3.39197254180908,0.0,0.5,163.42,267.820648193359,2.0,,6.0,-435.886260986328,,0.248989403247833,2.0,1.32336866855621,18.1103668212891,-38.1951026916504,0.451185047626495,23.0,0.0,10.3738040924072,0.0,10.9928312301636,1175.10998535156,7.02354145050049,116.0,0.5,5.75495624542236,275.0,316.679077148438,0.908560276031494,5.60793161392212,4.68422794342041,515.404846191406,1.0,0.0,3.88191843032837,0.145725294947624,39.0,0.0,29.985725402832,18.1422023773193,1.59969186782837,4.0,1.0,0.0,7.0,2.0,0.0,1.35506510734558,0.83192640542984,-0.91210001707077,0.0417188480496407,3.9008,0.0,0.0,0.0,156.541091918945,0.0,0.310302168130875,0.0,0.0,4.0,0.0139062823727727,1042.0,21.0434782608696,0.0,-254.775405883789,7.92,0.0,-22.3250274658203,21.043478012085,0.0,4.98866213151927,6.0,0.020833333954215,7.92000007629395,95.0836563110352,2.0,0.0460156425833702,4.9886622428894,13.5449914932251,7.52378988265991,45.2342758178711,0.0,0.0,5.52356195449829,0.188955515623093,0.162675276398659,17.0,6.34162855148315,0.0,0.541795074939728,3.63772749900818,35.2145195007324,0.881788074970245,2.70903849601746,34.9408378601074,0.0,0.0310388561338186,1.62452936172485,0.0,45.5904998779297,5.45274448394775,23.0,0.939735293388367,0.0,48.3741340637207,489.416076660156,1.88988161087036,7.7232494354248,0.491517186164856,58.9513359069824,1601.95385742188,0.0,1.60000002384186,11.4156951904297,0.146517500281334,1880.13195800781,1.0,0.0,3.33808398246765,7.77664518356323,0.837324738502502,2746.41015625,0.288675129413605,0.0,0.0,8.0,3009.93505859375,41.0,1.05515933036804,140.059997558594,116.0,98.9505920410156,0.0,4.0,48.8584403991699,2990.80493164062,1.57000005245209,0.0,0.144337564706802,0.0,1.0,951.291137695312,43.6032524108887,0.0,0.37146258354187,1.0,56.3373069763184,0.45820489525795,0.0,0.0,-0.0953986644744873,0.0,2.0,-0.745742440223694,0.0,0.804620862007141,0.0555555559694767,-0.0313447676599026,-0.0653466582298279,0.124002821743488,0.0448005571961403,0.0,4.0,-0.0466497465968132,0.0,0.0,0.0,23.0,0.294590920209885,4.0,0.0,0.0,185.098831176758,301.253997802734,23.0,10.6041126251221,328.220994949341,0.163239359855652,3.0,0.0,2.49442744255066,0.0,0.0,0.260869565217391,0.56462162733078,50.2018013000488,6.0,1.92373943328857,3.1143274307251
-InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,15.0,0.534522473812103,0.0,5.31624794006348,4.0,0.0,2.38249540328979,103.304,4.53399991989136,14.6732940673828,0.0,0.480522930622101,2.0,,1.0,0.0,1.0,0.313839018344879,7.38216114044189,2.19144487380981,0.0,0.0,1.0,0.266152799129486,12.0,2.0,0.0,7.0,0.0,34.969856262207,2.27008318901062,10.233847618103,2.46572494506836,12.0,-0.31130176782608,1.0,1.0,2.89146399497986,0.0,0.466666668653488,35.53,302.518646240234,2.0,11.8500003814697,12.0,-517.724182128906,5.06014823913574,0.127326384186745,0.0,1.36538994312286,18.7338409423828,-36.9335021972656,0.571027994155884,26.0,0.0,12.3750476837158,,11.7762222290039,1654.05004882812,8.62395191192627,136.0,13.4274263381958,7.03526210784912,644.0,352.791137695312,0.0,16.5227203369141,5.55336618423462,603.759399414062,0.0,1.5474466085434,3.16624927520752,0.10472621768713,34.0,,27.494140625,20.4482307434082,2.08709526062012,3.0,0.875,,14.0,0.0,,1.76344215869904,12.7513265609741,3.57089996337891,0.16666667163372,6.1133,,0.0,,198.243438720703,2.0,0.193447262048721,0.0,0.16666667163372,3.0,0.096225045621395,1945.0,20.7270408163265,0.512891709804535,-339.269714355469,9.0,0.407229274511337,-24.2028865814209,20.7270412445068,,5.09342560553633,12.0,0.584890842437744,9.0,64.0419616699219,9.0,0.644676744937897,5.51770114898682,16.1278419494629,9.14603614807129,57.0618591308594,0.0,0.0,5.70043992996216,0.392171949148178,0.0977277681231499,13.0,7.95922899246216,0.0,0.538357794284821,4.81392240524292,43.7489128112793,0.921334326267242,3.14340925216675,33.5639343261719,2.0,0.0312039125710726,2.2006471157074,0.0,51.7153396606445,3.77821469306946,28.0,1.0022120475769,0.0,41.5564880371094,591.267822265625,0.5,5.5912127494812,0.467383503913879,44.7920532226562,1666.56994628906,0.0,2.66794109344482,7.23982620239258,0.155457153916359,1928.92138671875,0.0,0.0,2.38108277320862,3.33362126350403,0.90227222442627,2411.59497070312,0.16666667163372,2.0,0.0,3.0,2218.34399414062,46.0,0.282117545604706,35.5299987792969,136.0,142.618927001953,,3.0,50.2724761962891,2065.16577148438,3.22000002861023,0.200000002980232,0.136082768440247,0.16666667163372,0.0,1121.48352050781,62.6670608520508,0.547409534454346,0.444388508796692,0.0,57.3817329406738,0.461642205715179,0.496193736791611,0.0,-0.260513782501221,0.0,0.0,-0.790044903755188,1.0,0.675468266010284,1.1257266998291,0.089429996907711,-0.0563603714108467,1.37706232070923,-0.0248885825276375,0.0,2.0,-0.0457441247999668,3.0,0.0,,28.0,0.176001042127609,2.0,0.0,0.0,231.187484741211,395.649475097656,28.0,13.3999252319336,371.133990287781,0.181485533714294,2.0,0.0,5.75445413589478,,0.0,0.25,0.0,113.627899169922,7.0,1.53667855262756,0.0
-InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,11.0,0.0,0.0,0.333333343267441,9.0,0.0,0.844213604927063,84.1998,2.48300004005432,14.7595071792603,0.0,0.494360774755478,1.0,0.0,2.0,0.0,5.0,0.411026746034622,9.53488063812256,3.09189081192017,0.0,0.0,1.0,0.091820053756237,6.0,1.0,2.0,6.0,0.0,34.9688529968262,3.23851037025452,11.566554069519,3.0693359375,6.0,-0.387405514717102,1.0,0.0,3.17492485046387,0.0,0.454545468091965,50.94,179.837997436523,0.0,11.9943323135376,5.0,-311.182952880859,6.07253122329712,0.234512135386467,2.0,1.31789338588715,15.5102252960205,-24.4105091094971,0.412505805492401,21.0,0.0,9.800443649292,0.0,9.8298397064209,1884.05004882812,7.26439476013184,108.0,9.97135829925537,4.77535533905029,376.0,417.445617675781,0.0,6.61037969589233,3.55136680603027,722.327697753906,3.0,5.46608877182007,2.27266907691956,0.0722303912043571,29.0,0.0,30.8233814239502,23.9188175201416,1.37566339969635,2.0,0.833333313465118,0.0,10.0,0.0,0.0,2.06355404853821,3.61190032958984,1.90050005912781,0.305901706218719,3.3415,0.0,0.0,0.0,107.414283752441,0.0,0.849341630935669,0.0,0.0,4.0,0.450818985700607,963.0,17.3553719008264,0.0,-185.864486694336,7.05078125,0.0559016987681389,-14.5799961090088,17.3553714752197,0.0,4.73338203067933,11.0,0.067306250333786,7.05078125,42.7210540771484,4.0,0.0709031298756599,4.73338222503662,13.8732557296753,7.83930349349976,51.7786178588867,0.0,0.0,5.39231729507446,0.281753450632095,0.0715255737304688,6.0,7.28543949127197,0.0,0.69890683889389,4.57131814956665,30.5671863555908,1.20935463905334,2.66143131256104,25.4747428894043,0.0,0.0400459989905357,1.82313895225525,0.0,38.2844696044922,5.18705177307129,22.0,1.1090407371521,1.0,35.4500503540039,554.562561035156,1.5,5.41288042068481,0.602760791778564,28.3326835632324,1471.42553710938,0.5,5.41495227813721,6.30896711349487,0.121711544692516,1678.77221679688,1.0,1.41421353816986,2.67547678947449,0.948683321475983,0.928474426269531,2317.80737304688,0.375,4.24264049530029,0.0,3.0,2112.4228515625,47.0,1.43566012382507,,108.0,111.280609130859,0.0,4.0,237.607604980469,1785.0439453125,2.67000007629395,0.0,0.853553414344788,0.0,0.0,1033.51062011719,54.2495536804199,0.0,0.268169939517975,1.0,48.3293266296387,0.301093131303787,0.144337564706802,1.0,-0.138427585363388,1.0,0.0,-0.520996987819672,0.0,0.96688199043274,0.185395404696465,-0.0216099880635738,-0.0408692099153996,0.193289935588837,0.0330466330051422,0.0,3.0,-0.00495807779952884,3.0,1.0,0.0,22.0,0.708129823207855,4.0,1.0,0.0,249.333404541016,431.434478759766,22.0,14.2863178253174,285.648993492126,0.223851352930069,5.0,0.0,4.15854215621948,1.0,0.0,0.272727272727273,0.0,90.4414978027344,6.0,1.06608498096466,0.0
-InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,9.0,0.0,0.0,1.65096366405487,0.0,0.0,1.5,70.066,0.446000009775162,11.2862682342529,0.0,0.41325432062149,2.0,0.0,1.0,0.0,5.0,0.48398819565773,5.85156345367432,0.749129354953766,0.0,0.0,1.0,0.212177783250809,6.0,0.0,2.0,3.0,0.0,34.970157623291,1.46335124969482,11.0431432723999,2.32610321044922,6.0,-0.342840045690536,0.0,0.0,2.4907500743866,0.0,0.444444447755814,49.17,174.433670043945,0.0,11.9985237121582,5.0,-312.822662353516,6.35423755645752,0.138850629329681,1.0,1.4394474029541,13.2946825027466,-26.2274475097656,0.542204916477203,19.0,0.0,9.19510746002197,0.0,8.42608737945557,954.070007324219,6.98735857009888,102.0,7.40685415267944,6.16994380950928,286.0,334.211730957031,0.0,8.03965854644775,3.9836163520813,599.362548828125,2.0,3.43578338623047,2.98522782325745,0.141055136919022,27.0,0.0,23.0501041412354,22.4231281280518,1.86952304840088,3.0,0.800000011920929,0.0,8.0,0.0,0.0,0.781547605991364,0.765975058078766,0.875199973583221,0.0294627826660872,2.4847,0.0,0.0,2.0,88.7248840332031,0.0,0.100940354168415,0.0,0.0,3.0,0.00850517302751541,660.0,13.9591836734694,0.0,-159.115814208984,5.78,0.0975683629512787,-13.3404703140259,13.9591836929321,0.0,2.88,11.0,0.113880850374699,5.78000020980835,37.2208442687988,3.0,0.136699184775352,2.88000011444092,11.7990818023682,6.8778018951416,40.3858947753906,0.0,0.0,5.24792766571045,0.340477347373962,0.0731764137744904,6.0,5.35858964920044,0.0,0.657062351703644,3.77241659164429,37.0544090270996,1.1783504486084,2.91507625579834,27.4227561950684,0.0,0.0440840125083923,1.63957619667053,0.0,41.9586868286133,3.19980955123901,21.0,1.09604012966156,0.0,39.6925430297852,471.424560546875,0.0,5.90913867950439,0.55140894651413,52.5285339355469,1334.40026855469,0.5,0.0,7.26711702346802,0.118254959583282,1578.75598144531,1.0,1.41421353816986,1.45614206790924,0.0,0.926823616027832,2251.54858398438,0.102062076330185,0.0,0.0,4.0,2078.9697265625,34.0,0.260110020637512,,102.0,85.0026016235352,0.0,5.0,159.778060913086,1976.88977050781,2.00999999046326,0.5,0.0416666679084301,0.0,0.0,912.185180664062,37.919075012207,0.0,0.556942045688629,0.0,48.650577545166,0.342937678098679,0.269337564706802,0.0,-0.32766792178154,0.0,0.0,-0.61501133441925,0.0,0.637939214706421,0.330660581588745,-0.036921925842762,-0.0515633262693882,0.415894269943237,0.112313844263554,0.0,0.0,-0.0099572381004691,0.0,0.0,0.0,21.0,0.0,5.0,2.0,0.0,169.995254516602,304.862976074219,21.0,11.405421257019,289.056993484497,0.190614104270935,0.0,0.0,3.84271860122681,2.0,0.0,0.142857142857143,0.0,76.8093032836914,3.0,1.59198606014252,0.0
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,9.0,0.825481832027435,0.0,1.65096366405487,7.0,0.0,0.0,69.158,3.59200000762939,12.2500705718994,0.0,0.599397778511047,0.0,0.0,0.0,0.0,0.0,0.408741593360901,8.4765043258667,4.08432865142822,0.0,0.0,1.0,,6.0,0.0,0.0,5.0,0.0,,2.21410799026489,,2.25105738639832,6.0,,0.0,2.0,1.68820190429688,0.0,0.444444447755814,115.41,159.555358886719,0.0,,5.0,-205.171493530273,,0.268966674804688,0.0,1.67333376407623,13.0520420074463,-21.8175430297852,0.665194392204285,17.0,0.0,7.9148325920105,1.0,7.28612422943115,569.080017089844,5.68915414810181,82.0,1.65096366405487,3.9424901008606,233.0,328.730651855469,0.0,5.85380077362061,2.40138983726501,422.713165283203,0.0,0.0,1.72493016719818,0.0964571759104729,25.0,0.0,26.4624843597412,15.1131029129028,0.984835684299469,3.0,0.800000011920929,0.0,8.0,1.0,0.0,1.22706735134125,2.56128025054932,1.6003999710083,0.111803397536278,3.9731,0.0,0.0,3.0,77.9086532592773,0.0,0.0480260848999023,0.0,0.0,1.0,0.0,540.0,15.0588235294118,0.0,-100.18236541748,6.25,0.0,-10.6532011032104,15.0588235855103,0.0,4.0,6.0,0.0240562614053488,6.25,34.6783485412598,3.0,0.0446354746818542,4.0,11.2868919372559,7.13374519348145,35.481517791748,0.0,0.0,5.08746290206909,0.211587250232697,0.0710205659270287,14.0,6.25799083709717,0.0,0.673233807086945,4.47626686096191,33.0105018615723,0.86570817232132,2.09586048126221,32.4600944519043,0.0,0.0309513341635466,1.16360104084015,0.0,41.1643333435059,3.5762243270874,17.0,0.720294833183289,0.0,37.6506958007812,453.607666015625,0.516459047794342,4.84273242950439,0.413613945245743,31.6485385894775,796.617309570312,0.0,2.07639455795288,4.54367780685425,0.23130239546299,900.247680664062,0.0,0.0,1.83601915836334,2.36193585395813,0.928979456424713,1205.74035644531,0.176776692271233,0.0,0.0,6.0,1163.7509765625,29.0,0.232307806611061,103.730003356934,82.0,73.2601852416992,1.0,4.0,169.175277709961,913.38818359375,1.57000005245209,1.5,0.0,0.0,0.0,627.884643554688,35.0493240356445,0.0,0.470208436250687,0.0,36.9306488037109,0.326766192913055,0.0,0.0,-0.380379468202591,0.0,1.0,-0.42018711566925,0.0,0.829289317131042,0.0680413842201233,0.348315328359604,-0.0446818955242634,0.155437618494034,-0.233015611767769,0.0,3.0,-0.00694260140880942,0.0,0.0,0.0,17.0,0.254841208457947,2.0,0.0,0.0,160.514572143555,206.404922485352,17.0,7.3795166015625,265.141997337341,0.242256984114647,0.0,0.0,2.59195876121521,0.0,0.0,0.294117647058824,0.0,38.7808990478516,5.0,1.18160712718964,0.5
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,8.0,0.0,0.0,0.5,8.0,0.0,0.0,62.781,2.97699999809265,12.402247428894,0.0,0.377273172140121,0.0,0.0,0.0,0.0,7.0,0.512844324111938,9.05869483947754,6.65525722503662,0.0,0.0,0.0,0.261421263217926,0.0,0.0,0.0,5.0,0.0,31.9720726013184,0.930532336235046,10.7589454650879,1.62101149559021,0.0,-0.26749187707901,0.0,1.0,1.89332687854767,0.0,0.5,45.61,101.588333129883,1.0,11.8900003433228,0.0,-92.4194869995117,6.02743482589722,0.297805637121201,6.0,1.37939929962158,10.3889055252075,-10.6316032409668,0.4892817735672,14.0,0.0,6.79122352600098,0.0,5.23615217208862,1043.03002929688,4.20165205001831,62.0,7.47801208496094,3.43205499649048,166.0,401.896545410156,0.0,5.72054958343506,2.11403369903564,365.623413085938,0.0,0.0,1.08106076717377,0.11022424697876,18.0,0.0,28.1753463745117,12.3104696273804,0.597758710384369,0.0,1.0,0.0,7.0,0.0,0.0,0.332189947366714,0.0965966433286667,-0.310799986124039,0.0,3.5141,0.0,0.0,0.0,51.1481895446777,0.0,0.0912870913743973,0.0,0.0,4.0,0.0,312.0,12.0714285714286,0.0,-46.5318145751953,6.47750865051903,0.0,-5.35285186767578,12.0714282989502,1.0,3.59183673469388,0.0,0.102062076330185,6.47750854492188,26.9327011108398,0.0,0.0456435456871986,3.59183669090271,10.1073045730591,6.71126556396484,38.1646537780762,0.0,0.0,4.80735492706299,0.159368261694908,0.0534925721585751,3.0,4.99203586578369,0.0,0.79822963476181,3.62861251831055,21.2622108459473,0.726185500621796,2.82641243934631,18.1702175140381,1.0,0.0244505237787962,1.89902973175049,0.0,24.3916702270508,1.4800351858139,14.0,0.932142496109009,0.0,22.8344020843506,476.552185058594,0.16666667163372,2.53214144706726,0.497749954462051,23.670093536377,964.311828613281,0.0,3.22427701950073,2.84669256210327,0.28730434179306,1049.00427246094,1.0,0.0,0.538451671600342,1.17348229885101,0.946507453918457,1281.53381347656,0.0,0.0,0.0,3.0,1282.19982910156,35.0,0.164266422390938,45.6100006103516,62.0,69.8687210083008,0.0,3.0,300.308227539062,1063.06201171875,2.33999991416931,0.0,0.0,0.0,0.0,458.042907714844,32.9901924133301,0.0,0.206883445382118,0.0,22.9420738220215,0.20177036523819,0.0,0.0,-0.173496082425117,0.0,0.0,-0.183559596538544,0.0,0.763494312763214,0.102062076330185,0.13592617213726,-0.0211160331964493,0.0589255653321743,-0.0589711889624596,0.0,2.0,-0.0123607590794563,3.0,0.0,0.0,14.0,1.03002798557281,2.0,0.0,0.0,202.348846435547,184.085861206055,14.0,6.19813537597656,194.193997383118,0.293951064348221,2.0,0.0,1.97652459144592,0.0,0.0,0.357142857142857,0.0,53.1730003356934,5.0,1.36702847480774,0.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,2.0,0.0,0.0,0.0,3.0,0.0,0.0,24.421,2.41199994087219,2.12397623062134,0.0,0.400000005960464,3.0,0.0,0.0,0.0,0.0,0.403893411159515,0.834326267242432,24.3019962310791,0.0,0.0,0.0,0.27433830499649,0.0,0.0,0.0,0.0,0.0,78.9185180664062,0.0,9.64176177978516,0.0,0.0,-0.125714510679245,0.0,0.0,0.0,0.0,0.5,0.0,234.852874755859,1.0,11.9998188018799,0.0,-79.7253799438477,6.52099990844727,0.0446100309491158,0.0,1.14698350429535,3.5773503780365,-26.2065029144287,0.343090027570724,4.0,0.0,1.73205077648163,0.0,1.73205077648163,4.03000020980835,0.0,12.0,0.0,0.0,9.0,55.8829116821289,0.0,0.0,0.0,18.9705429077148,0.0,0.0,0.0,0.225765258073807,0.0,1.0,3.22320699691772,8.63898277282715,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.4578629732132,3.31604099273682,1.82099997997284,0.0,2.1425,0.0,0.0,0.0,68.2801284790039,0.0,0.0,0.0,0.0,0.0,0.0,9.0,4.0,0.0,-23.1790218353271,1.33333333333333,0.0,-7.61916828155518,4.0,0.0,0.0,0.0,0.0,1.33333337306976,22.0140552520752,0.0,0.0,,4.80909824371338,2.4432008266449,9.83679294586182,0.0,0.0,3.0,0.381421357393265,0.0757184252142906,0.0,3.31373596191406,0.0,0.192212015390396,0.0,62.6835975646973,0.0652501136064529,0.0,12.5561504364014,0.0,0.0297142062336206,0.0,0.0,47.9866561889648,0.0,3.0,0.0,0.0,0.0,268.721710205078,0.0,0.0,0.0,0.0,228.361831665039,0.0,0.0,0.0,0.710292398929596,194.132553100586,0.0,0.0,0.577350258827209,0.0,0.924281597137451,135.155410766602,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,12.0,3.91255211830139,0.0,0.0,-178.969955444336,0.0,1.24000000953674,0.0,0.0,0.0,0.0,98.6959228515625,1.46446228027344,0.0,0.129209727048874,0.0,34.8454856872559,0.807787954807281,0.0,0.0,-0.09635528922081,0.0,0.0,-0.274219363927841,0.0,0.487032920122147,0.0,0.031750425696373,-0.0901385545730591,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,15.6364164352417,0.0,0.0,0.0,16.2471618652344,5.51541566848755,3.0,2.51166152954102,162.820997238159,0.36738058924675,0.0,0.0,0.810129880905151,2.0,0.0,0.0,0.0,24.172700881958,0.0,0.479520052671432,0.0
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,5.0,0.0,0.0,0.5,3.0,0.0,1.15470051765442,48.484,2.19600009918213,6.12450456619263,0.0,0.436976194381714,4.0,0.0,1.0,0.0,0.0,0.142857149243355,3.98212933540344,2.47686171531677,0.0,0.0,0.0,0.336946785449982,6.0,0.0,0.0,1.0,0.0,34.9720077514648,1.43480038642883,11.7168521881104,1.4123170375824,6.0,-0.227811336517334,0.0,0.0,1.61534452438354,0.0,0.400000005960464,12.89,294.364562988281,0.0,11.9985628128052,4.0,-228.005889892578,6.24336957931519,0.237647116184235,0.0,1.17664873600006,8.48312759399414,-30.0695629119873,0.596815407276154,11.0,0.0,4.99901866912842,0.0,5.33472633361816,86.0500030517578,3.16114091873169,54.0,2.38110160827637,2.22068309783936,89.0,78.283576965332,0.0,3.30192732810974,1.76329302787781,60.636100769043,0.0,1.04004192352295,0.662478983402252,0.0473551079630852,13.0,0.0,6.27962112426758,5.63967370986938,0.426776707172394,2.0,0.666666686534882,0.0,4.0,0.0,0.0,1.90415191650391,6.71120834350586,2.59060001373291,0.364465743303299,3.5617,0.0,0.0,0.0,109.694396972656,1.0,0.248977497220039,0.0,0.0,1.0,0.0941046476364136,148.0,9.09090909090909,0.0,-84.9659729003906,3.1640625,0.0,-11.2053661346436,9.09090900421143,0.0,2.5,6.0,0.0215165745466948,3.1640625,8.42339515686035,3.0,0.035155788064003,2.5,8.2148380279541,4.20901727676392,22.3803787231445,0.0,0.0,4.45943164825439,0.302448719739914,0.0226041525602341,6.0,4.51179122924805,0.0,0.210073724389076,1.79692077636719,42.2110023498535,0.162716761231422,1.04569065570831,19.1393203735352,0.0,0.0151340449228883,0.757674813270569,0.0,49.8860397338867,2.21394371986389,11.0,0.24280709028244,0.0,30.2516899108887,364.224731445312,0.0,2.48772692680359,0.165980935096741,24.613899230957,797.747131347656,0.0,0.0,3.2981743812561,0.399980425834656,889.320190429688,0.0,0.0,1.7990380525589,0.0,0.977395832538605,1154.87866210938,0.288675129413605,0.0,0.0,1.0,914.636352539062,14.0,0.433012694120407,,54.0,17.3322715759277,0.0,1.0,-216.080963134766,587.211547851562,1.57000005245209,0.0,0.144337564706802,0.0,0.0,288.641998291016,9.06844520568848,0.0,0.240633562207222,0.0,35.7092361450195,0.789926290512085,0.0,0.0,-0.139710411429405,0.0,0.0,-0.611853063106537,0.0,0.609693706035614,0.0833333358168602,-0.0379353202879429,-0.0806915685534477,0.125,0.115531235933304,0.0,0.0,-0.0812270641326904,0.0,0.0,0.0,11.0,0.0,1.0,1.0,1.0,29.1722297668457,22.5959281921387,11.0,2.10161375999451,227.884994506836,0.294045507907867,0.0,0.0,1.85234868526459,4.0,0.0,0.0909090909090909,0.0,53.1637001037598,1.0,0.29002657532692,0.0
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,14.0,1.15470051765442,0.0,1.17598414421082,21.0,2.0,0.0,89.327,2.70099997520447,21.2318840026855,0.0,0.38742795586586,0.0,0.0,0.0,0.0,0.0,0.382974773645401,15.8515119552612,5.4724006652832,0.0,0.0,0.0,0.375433027744293,0.0,0.0,0.0,10.0,0.0,31.9743118286133,1.66264796257019,10.3209218978882,1.13448333740234,0.0,-0.243695974349976,0.0,2.0,0.998708009719849,0.0,0.5,159.7,293.02880859375,0.0,11.9984607696533,0.0,-475.947082519531,5.13904190063477,0.309942483901978,0.0,1.26336824893951,16.4138488769531,-34.8711166381836,0.492965489625931,21.0,0.0,9.81096839904785,0.0,8.32637882232666,1024.10998535156,6.30984163284302,90.0,0.0,3.12315368652344,416.0,508.749908447266,0.5,0.0,2.3307478427887,826.328369140625,0.0,0.0,1.4548054933548,0.0622348301112652,26.0,0.0,36.2257270812988,29.526948928833,0.624482095241547,0.0,1.0,0.0,13.0,0.0,0.0,1.16998076438904,4.41924476623535,2.10220003128052,0.0,3.0792,0.0,0.0,2.0,234.944274902344,2.0,0.0912870913743973,0.0,0.0,2.0,0.0,1140.0,21.0,0.0,-381.604248046875,11.552,0.0,-27.9589195251465,21.0,3.0,9.58579881656805,0.0,0.0,11.5520000457764,97.4348678588867,0.0,0.0,9.58579921722412,15.0960817337036,8.74017906188965,45.9102745056152,0.0,0.0,5.39231729507446,0.191175177693367,0.121523387730122,6.0,6.67671966552734,0.0,0.634526550769806,3.97332954406738,43.9210891723633,1.03061902523041,1.43757474422455,34.3384819030762,4.0,0.0368268042802811,0.721085786819458,0.0,44.6973533630371,3.20057320594788,20.0,0.427973181009293,0.0,46.1549682617188,704.343872070312,2.0482382774353,2.72750449180603,0.212782487273216,33.7734718322754,1341.61596679688,0.125,0.0,3.48418974876404,0.230469509959221,1395.75463867188,2.0,1.03279554843903,1.52015936374664,5.14380168914795,0.878476619720459,1618.982421875,0.0,0.0,0.0,11.0,1580.68005371094,39.0,0.333333343267441,159.699996948242,90.0,196.900695800781,0.0,11.0,215.721084594727,1414.15063476562,1.35000002384186,0.16666667163372,0.0,0.0,0.0,1302.27551269531,90.6504516601562,0.0,0.605052053928375,0.0,64.398063659668,0.365473419427872,0.0,0.0,-0.452640533447266,0.0,0.0,-0.593613982200623,0.0,0.790872693061829,0.0,0.20611684024334,-0.0434921942651272,0.0,-0.0712106227874756,0.0,6.0,0.17953260242939,0.0,0.0,0.0,20.0,1.43509519100189,4.0,0.0,0.0,407.904846191406,662.532531738281,20.0,23.6740779876709,336.334999084473,0.149421900510788,2.0,0.0,4.05900907516479,0.0,0.0,0.5,0.0,86.9989013671875,10.0,1.32136261463165,0.16666667163372
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,6.0,0.70710676908493,0.0,2.38110160827637,4.0,0.0,0.0,39.4463,1.22899997234344,8.32954502105713,0.0,0.45226314663887,0.0,0.0,0.0,0.0,0.0,0.105272211134434,6.27109861373901,10.7691049575806,0.0,0.0,1.0,0.295562505722046,6.0,0.0,0.0,2.0,0.0,15.9987030029297,0.367900490760803,8.44675636291504,0.404318660497665,6.0,-0.38532742857933,0.0,1.0,0.365237325429916,0.0,0.5,46.53,122.287590026855,0.0,11.9962921142578,5.0,-138.493896484375,4.4155216217041,0.314655601978302,0.0,1.1044909954071,8.26758480072021,-25.0293598175049,0.546955645084381,11.0,0.0,5.25321865081787,0.0,4.31112766265869,251.029998779297,3.55267763137817,50.0,3.96540641784668,2.49305462837219,99.0,219.183059692383,0.0,5.55315780639648,1.62917327880859,248.230560302734,1.0,0.0,0.672679245471954,0.0101472632959485,14.0,0.0,11.6196556091309,15.9492874145508,0.319417029619217,2.0,1.0,0.0,5.0,0.0,0.0,0.17838516831398,0.430204808712006,0.655900001525879,0.0,1.1788,0.0,0.0,1.0,41.7576217651367,1.0,0.0306620299816132,0.0,0.0,0.0,0.0,152.0,9.09090909090909,0.0,-47.2916030883789,4.13265306122449,0.0,-8.54679107666016,9.09090900421143,0.0,2.21453287197232,6.0,0.0277777779847383,4.13265323638916,86.1106491088867,4.0,0.0263114888221025,2.21453285217285,6.07311105728149,3.11745357513428,21.8203449249268,0.0,0.0,4.45943164825439,0.236978605389595,0.252175837755203,10.0,2.00873064994812,0.0,0.641879618167877,1.30935895442963,13.3234071731567,0.726945519447327,0.756208419799805,12.3283681869507,1.0,0.0467076376080513,0.424472123384476,0.0,16.1028366088867,1.5687084197998,11.0,0.131597489118576,1.0,16.6567363739014,255.360000610352,0.0,2.29240942001343,0.0500529184937477,13.2093982696533,471.500305175781,0.0,0.80820620059967,2.61361408233643,0.260947048664093,517.327819824219,0.0,0.0,0.607487261295319,1.04004192352295,0.747824192047119,646.600219726562,0.0,0.0,1.0,3.0,574.255432128906,19.0,0.19245009124279,46.5299987792969,50.0,22.4513740539551,0.0,3.0,96.8954696655273,341.733489990234,2.00999999046326,0.0,0.0,0.0,0.0,386.724456787109,13.0755586624146,0.0,0.340864390134811,1.0,40.978645324707,0.3581203520298,0.0,0.0,-0.202411592006683,1.0,0.0,-0.405580669641495,0.0,0.824077904224396,0.0833333358168602,0.106573946774006,-0.0732987150549889,0.131445854902267,-0.161003842949867,0.0,1.0,0.117230847477913,0.0,0.0,0.0,11.0,2.00236940383911,2.0,0.0,0.0,74.8445816040039,84.7634506225586,11.0,5.446213722229,144.08499622345,0.317501068115234,0.0,0.0,1.97392392158508,0.0,0.0,0.181818181818182,0.0,43.3296012878418,2.0,0.08452208340168,0.25
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.0,0.0,0.0,0.0,3.0,0.0,0.0,21.347,2.07399988174438,2.06961226463318,0.0,0.399982690811157,3.0,0.0,0.0,0.0,0.0,0.385363727807999,0.80982756614685,22.7199974060059,0.0,0.0,0.0,0.286561369895935,0.0,0.0,0.0,0.0,0.0,34.9710578918457,0.0,8.48476219177246,0.0,0.0,-0.14991594851017,0.0,0.0,0.0,0.0,0.5,0.0,231.355255126953,1.0,11.9994735717773,0.0,-83.3787841796875,5.93843698501587,0.0434707663953304,0.0,1.18534815311432,3.5773503780365,-27.7929286956787,0.400001734495163,4.0,0.0,1.73205077648163,0.0,1.73205077648163,4.03000020980835,0.0,12.0,0.0,0.0,9.0,53.8984069824219,0.0,0.0,0.0,19.4246025085449,0.0,0.0,0.0,0.217433214187622,0.0,0.0,2.35320711135864,8.75382328033447,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.841697573661804,2.6153359413147,1.6172000169754,0.0,1.9864,0.0,0.0,0.0,65.9949340820312,0.0,0.0,0.0,0.0,0.0,0.0,9.0,4.0,0.0,-23.7841053009033,1.33333333333333,0.0,-7.92803478240967,4.0,0.0,0.0,0.0,0.0,1.33333337306976,20.6932125091553,0.0,0.0,,3.97903060913086,1.96396100521088,8.96679306030273,0.0,0.0,3.0,0.39127242565155,0.0725431963801384,0.0,2.22692251205444,0.0,0.188949048519135,0.0,27.1382598876953,0.0680958852171898,0.0,8.85521221160889,0.0,0.0306878555566072,0.0,0.0,26.1382598876953,0.0,3.0,0.0,0.0,0.0,264.560455322266,0.0,0.0,0.0,0.0,177.885971069336,0.0,0.0,0.0,0.712559044361115,151.20263671875,0.0,0.0,0.577350258827209,0.0,0.927456796169281,105.975578308105,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,12.0,3.74932885169983,0.0,0.0,-177.456848144531,0.0,1.24000000953674,0.0,0.0,0.0,0.0,102.80339050293,1.38461232185364,0.0,0.146240457892418,0.0,36.5467529296875,0.811050951480865,0.0,0.0,-0.109680347144604,0.0,0.0,-0.292296975851059,0.0,0.623540103435516,0.0,0.0365601144731045,-0.0974323302507401,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,14.745135307312,0.0,0.0,0.0,15.3747186660767,5.54093885421753,3.0,2.49706029891968,118.369997024536,0.333333343267441,0.0,0.0,0.809782207012177,3.0,0.0,0.0,0.0,21.364200592041,0.0,0.450002431869507,0.0
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,10.0,0.0,0.0,2.60639142990112,4.0,0.0,0.0,73.2131,-0.734000027179718,15.080020904541,0.0,0.480393022298813,0.0,1.0,0.0,0.0,0.0,0.360217571258545,10.5751972198486,4.16003513336182,0.0,2.0,0.0,0.24744288623333,12.0,0.0,1.0,3.0,0.0,31.9720726013184,1.23224484920502,11.4853992462158,1.48014712333679,12.0,-0.302525997161865,0.0,2.0,1.45091581344604,0.0,0.5,106.35,192.553665161133,0.0,11.8500003814697,9.0,-296.034912109375,5.72628784179688,0.275954008102417,0.0,1.3857741355896,14.0436058044434,-29.9404888153076,0.545163571834564,19.0,0.0,8.86501026153564,0.0,8.93297672271729,814.070007324219,6.21194410324097,98.0,3.12415194511414,5.23253726959229,306.0,326.933959960938,0.0,7.8993673324585,3.46826529502869,502.633209228516,2.0,0.0,2.79305267333984,0.0856978446245193,27.0,0.0,24.4208984375,21.2641906738281,1.05802440643311,5.0,1.0,0.0,9.0,0.0,0.0,0.870458662509918,1.02333450317383,-1.01160001754761,0.0361295826733112,2.5572,0.0,0.0,0.0,100.029243469238,0.0,0.0830857455730438,0.0,0.0,2.0,0.0120431939139962,722.0,15.39,0.0,-153.786468505859,6.18549346016647,0.0,-15.5537137985229,15.3900003433228,0.0,4.23140495867769,12.0,0.0422115363180637,6.18549346923828,129.334045410156,5.0,0.0762082859873772,4.23140478134155,11.0421352386475,6.40692186355591,39.3591003417969,0.0,0.0,5.24792766571045,0.213030144572258,0.248964637517929,17.0,5.09433889389038,0.0,0.629339277744293,3.15368890762329,28.1166439056396,0.96755564212799,2.12812280654907,29.893159866333,0.0,0.040933009237051,1.27753162384033,0.0,38.7982025146484,3.43296551704407,20.0,0.815415441989899,0.0,37.8885307312012,390.153564453125,0.25,5.32456398010254,0.335400491952896,34.2134399414062,1372.60510253906,1.5,1.73987793922424,6.08337831497192,0.160878926515579,1568.55883789062,0.0,0.0,2.26496386528015,2.90183520317078,0.751035332679749,2181.29443359375,0.20412415266037,0.0,0.0,6.0,2038.53979492188,33.0,0.348461717367172,106.349998474121,98.0,110.774948120117,0.0,6.0,134.380294799805,1713.87609863281,2.00999999046326,0.0,0.102062076330185,0.0,1.0,798.668090820312,51.7910003662109,0.0,0.347420930862427,2.0,51.2046813964844,0.370660722255707,0.0,0.0,-0.224305689334869,1.0,0.0,-0.569859385490417,0.0,0.612441122531891,0.151374712586403,0.152023047208786,-0.0576346553862095,0.309195280075073,-0.183246836066246,0.0,2.0,0.144401669502258,0.0,0.0,0.0,20.0,0.226426407694817,6.0,1.0,2.0,169.838150024414,261.111724853516,20.0,11.0464839935303,264.224996566772,0.196721315383911,0.0,0.0,3.21249914169312,0.0,0.412740916013718,0.15,0.0,78.3058013916016,3.0,1.29232537746429,0.5
-InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,8.0,0.0,0.0,15.1628198623657,4.0,0.0,2.9691801071167,88.429,4.32100009918213,14.842342376709,0.0,0.469862431287766,5.0,0.0,1.0,0.0,1.0,0.384903967380524,7.65832233428955,2.75316786766052,0.0,0.0,3.0,0.433998107910156,6.0,1.0,0.0,8.0,0.0,31.9730739593506,1.84358870983124,12.4830102920532,2.78801798820496,6.0,-0.282065600156784,0.0,2.0,3.97697925567627,0.0,0.5,97.63,319.371002197266,2.0,11.9974021911621,2.0,-673.182495117188,4.07895708084106,0.136983528733253,1.0,1.30567824840546,19.5245800018311,-49.9127655029297,0.450911819934845,25.0,0.0,11.4498138427734,0.0,11.3352613449097,1081.09997558594,7.78815793991089,124.0,0.0,6.19296550750732,315.0,342.242279052734,0.0,4.05879878997803,5.5895562171936,721.391479492188,0.0,0.25,4.26201963424683,0.127750664949417,43.0,0.0,31.3023128509521,14.0778226852417,2.69234395027161,5.0,1.0,0.0,7.0,0.0,5.0,1.16746771335602,12.4693737030029,3.53119993209839,0.0134987309575081,5.2429,0.0,0.0,0.0,211.300094604492,2.0,0.169986292719841,0.0,0.0,4.0,0.00301840808242559,1278.0,23.04,0.0,-445.386474609375,9.27392257121987,0.0,-33.02294921875,23.0400009155273,2.0,5.48960302457467,6.0,0.0139754246920347,9.27392292022705,122.257957458496,0.0,0.03891396895051,5.48960304260254,15.4648294448853,9.48825645446777,48.3576889038086,0.0,0.0,5.64385604858398,0.356271296739578,0.184787631034851,10.0,7.01187181472778,0.0,0.517284452915192,4.34520292282104,46.6746520996094,1.09035217761993,3.13783168792725,35.5846214294434,2.0,0.0212780237197876,2.4225537776947,0.0,55.6983947753906,5.19197750091553,25.0,1.64914071559906,0.0,59.3024444580078,539.355346679688,1.03291809558868,8.1011791229248,0.941136837005615,78.2380828857422,1735.22204589844,0.0,1.26491105556488,13.5869464874268,0.205865442752838,2032.34765625,0.0,0.0,3.19125032424927,8.76601886749268,0.815212368965149,2895.697265625,0.288675129413605,0.671378374099731,0.0,5.0,3412.11279296875,41.0,0.822137475013733,,124.0,156.672454833984,0.0,5.0,22.8712844848633,3591.3857421875,2.00999999046326,0.0,0.117851130664349,0.0,0.0,1394.57397460938,65.0440292358398,0.0,0.857136726379395,0.0,63.9905891418457,0.482715517282486,0.0,0.0,-0.430049121379852,0.0,0.0,-1.01748633384705,0.0,0.843711912631989,0.0453609228134155,-0.0663617625832558,-0.0754409953951836,0.133322894573212,0.26993465423584,0.0,4.0,-0.124661579728127,2.0,0.0,0.0,25.0,0.0,3.0,1.0,1.0,226.432052612305,477.282196044922,25.0,9.31407451629639,385.293992996216,0.133343547582626,3.0,0.0,5.28790044784546,0.0,0.0,0.32,0.0,90.7730026245117,8.0,1.89611911773682,0.16666667163372
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,5.0,0.0,0.0,9.1254653930664,0.0,0.0,0.0,57.846,3.83400011062622,5.2153172492981,0.0,0.464689671993256,6.0,0.0,0.0,0.0,0.0,0.348887145519257,2.24611020088196,8.7852897644043,0.0,0.0,0.0,0.146525427699089,0.0,0.0,0.0,0.0,0.0,34.9739570617676,4.48108768463135,11.6940746307373,6.42127370834351,0.0,-0.204267740249634,0.0,0.0,9.34938430786133,0.0,0.200000002980232,0.0,306.250823974609,6.0,11.9985628128052,0.0,-303.913208007812,7.54407739639282,0.0730067640542984,6.0,1.22378742694855,9.46410179138184,-50.6522026062012,0.410210639238358,12.0,0.0,5.46410179138184,0.0,5.154700756073,192.059997558594,4.97606754302979,60.0,0.0,2.87293410301208,102.0,68.3128814697266,0.0,0.0,1.65868926048279,67.7914505004883,0.0,0.0,0.829344630241394,0.173174008727074,21.0,0.0,9.07924175262451,3.95946979522705,0.222222223877907,0.0,0.25,0.0,4.0,0.0,0.0,1.30930733680725,17.3339004516602,4.16340017318726,0.0,3.6444,0.0,0.0,0.0,114.71044921875,0.0,0.857142865657806,0.0,0.0,0.0,0.0,174.0,10.0833333333333,0.0,-113.834861755371,3.39506172839506,0.0,-18.9724769592285,10.0833330154419,0.0,1.5625,0.0,0.0370370373129845,3.3950617313385,0.0,0.0,0.251976311206818,1.5625,10.2674617767334,5.92792224884033,27.6407585144043,0.0,0.0,4.58496236801147,0.396150320768356,0.0,0.0,5.69027423858643,0.0,0.182379886507988,5.8567099571228,58.2765197753906,0.180987775325775,3.38137316703796,23.7104244232178,0.0,0.0105708846822381,1.95223665237427,0.0,41.4208488464355,3.64273452758789,12.0,0.998824298381805,0.0,90.6973724365234,374.563720703125,0.0,4.97606754302979,0.28571429848671,69.986946105957,1161.49096679688,0.0,0.0,7.01965713500977,0.108260042965412,1349.00231933594,0.0,0.0,1.15470051765442,0.0,1.0,1878.3134765625,0.0,0.0,0.0,0.0,1810.26770019531,18.0,0.666666686534882,0.0,60.0,17.9416198730469,0.0,0.0,-237.937942504883,871.111022949219,1.46000003814697,0.0,0.0,0.0,0.0,371.704650878906,8.5351333618164,0.0,0.298728197813034,0.0,54.6116714477539,0.817620098590851,0.0,0.0,3.46944695195361e-18,0.0,0.0,-0.811379194259644,0.0,0.532800793647766,0.0370370373129845,-0.149364098906517,-0.135229870676994,0.222222223877907,-0.0746820494532585,0.0,0.0,-3.46944695195361e-18,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,25.5875282287598,25.3922176361084,12.0,1.48307371139526,284.783992767334,0.16666667163372,0.0,0.0,2.06604957580566,6.0,0.0,0.0,0.0,54.0810012817383,0.0,0.903157353401184,0.0
-InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,13.0,0.0,0.0,6.71446418762207,3.0,1.0,0.0,93.198,3.50999999046326,14.803918838501,0.0,0.37585374712944,1.0,0.0,0.0,0.0,5.0,0.461859881877899,9.74208736419678,6.84021282196045,0.0,0.0,1.0,0.269289463758469,6.0,0.0,0.0,3.0,0.0,34.9688529968262,2.31317949295044,12.5620927810669,3.3968391418457,6.0,-0.335365861654282,0.0,1.0,3.8081693649292,0.0,0.461538463830948,78.2,264.425537109375,3.0,11.8999996185303,5.0,-445.89697265625,6.09434652328491,0.243556171655655,8.0,1.35519933700562,16.3969764709473,-38.6880760192871,0.517485678195953,23.0,0.0,11.0585508346558,0.0,10.0502815246582,1610.06005859375,8.33642578125,120.0,8.24514579772949,7.12530994415283,478.0,359.536254882812,0.0,14.9977378845215,5.19036340713501,606.280883789062,1.0,0.0,3.22558522224426,0.0875249803066254,35.0,0.0,29.9153461456299,16.6382255554199,2.25192809104919,2.0,0.857142865657806,0.0,12.0,0.0,0.0,0.988576531410217,0.698060274124146,0.835500001907349,0.0,5.123,0.0,0.0,0.0,164.991424560547,0.0,0.241781085729599,1.0,0.0,1.0,0.0,1238.0,17.8112,0.0,-278.222686767578,7.92,0.0912870913743973,-24.1398811340332,17.8111991882324,1.0,4.15879017013232,6.0,0.349681824445724,7.92000007629395,98.164810180664,4.0,0.375352025032043,4.15879011154175,14.6855134963989,9.33859729766846,52.8066520690918,0.0,0.0,5.52356195449829,0.254400134086609,0.15732504427433,6.0,7.71669626235962,0.0,0.576215207576752,6.12692928314209,39.1094207763672,0.97166347503662,4.58054256439209,31.7864189147949,2.0,0.0266654565930367,3.05255317687988,0.0,49.5980377197266,3.59075164794922,25.0,1.60999727249146,1.0,48.5722770690918,525.796997070312,0.0,6.22367143630981,1.00985050201416,46.444953918457,1824.99157714844,0.0,1.59977662563324,8.03916931152344,0.159634932875633,2147.73315429688,1.0,0.5,1.5705144405365,2.43554353713989,0.842674970626831,3001.85205078125,0.0,0.0,0.0,5.0,2868.939453125,44.0,0.367893666028976,,120.0,116.53604888916,0.0,5.0,95.110740661621,2497.15112304688,2.67000007629395,0.0,0.0,0.0,0.0,1052.17785644531,54.1926116943359,0.0,0.37355563044548,1.0,55.326301574707,0.423784792423248,0.078567422926426,0.0,-0.308638036251068,1.0,0.0,-0.714622259140015,0.0,0.697896659374237,0.433252096176147,0.294597148895264,-0.062003917992115,0.63140082359314,-0.258606433868408,0.0,1.0,0.110896676778793,3.0,1.0,0.0,25.0,0.80826884508133,4.0,1.0,0.0,224.336898803711,378.296081542969,25.0,10.3816165924072,331.718994140625,0.198829129338264,0.0,0.0,3.76611876487732,1.0,0.0,0.12,0.0,88.7225036621094,3.0,1.29571270942688,0.25
-InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,9.0,0.40824830532074,0.0,1.65096366405487,14.0,3.0,0.0,50.7256,-0.00499999988824129,11.5600805282593,0.0,0.468539983034134,0.0,0.0,0.0,0.0,1.0,0.286640673875809,7.60638427734375,6.67078876495361,0.0,0.0,0.0,0.262588202953339,0.0,0.0,0.0,4.0,1.0,15.9987077713013,0.224165916442871,8.12590599060059,0.223265647888184,0.0,-0.34249871969223,0.0,0.0,0.162394344806671,0.0,0.444444447755814,110.56,171.654861450195,0.0,11.996319770813,1.0,-303.339752197266,4.28995609283447,0.243490353226662,0.0,1.3274405002594,10.9746913909912,-44.9971656799316,0.572259843349457,14.0,0.0,6.65059566497803,0.0,5.06383609771729,347.070007324219,3.54420948028564,56.0,0.16666667163372,2.69957900047302,174.0,336.580535888672,0.0,2.2941734790802,1.28518486022949,594.7880859375,2.0,0.0,0.6305792927742,0.0918359383940697,16.0,0.0,16.1480693817139,31.0560264587402,0.294512152671814,0.0,0.800000011920929,0.0,8.0,0.0,0.0,0.150623053312302,0.0813390389084816,-0.285199999809265,0.0,0.40278,0.0,1.0,1.0,87.2410736083984,1.0,0.0111803403124213,1.0,0.0,2.0,0.0,344.0,14.0,0.0,-154.168014526367,8.32,0.0,-22.8691520690918,14.0,0.0,6.1875,0.0,0.0,8.31999969482422,199.217620849609,0.0,0.0,6.1875,7.7986364364624,3.67940449714661,25.7939300537109,0.0,0.0,4.80735492706299,0.250176936388016,0.391979038715363,11.0,1.9440233707428,0.0,0.662253260612488,1.00571620464325,17.7633590698242,1.17030036449432,0.526973247528076,15.5468530654907,3.0,0.0611055940389633,0.200148522853851,1.0,18.6816806793213,1.40924251079559,13.0,0.0807488411664963,2.0,19.9307346343994,309.017791748047,0.111111111938953,2.08358860015869,0.0330535732209682,21.285530090332,519.741088867188,0.965489387512207,1.03394627571106,2.03531241416931,0.148540437221527,538.535583496094,0.0,0.0,0.6910440325737,1.38959658145905,0.608020961284637,616.236511230469,0.0,0.0,0.0,7.0,608.035522460938,24.0,0.117851130664349,110.559997558594,56.0,68.0576400756836,0.0,7.0,164.925689697266,541.029602050781,1.46000003814697,0.0,0.0,0.0,0.0,898.127868652344,33.1436386108398,0.0,0.561537504196167,2.0,76.0531921386719,0.337746739387512,0.0,0.0,-0.271026283502579,2.0,0.0,-0.596848964691162,0.0,0.589257001876831,0.0,0.0140708051621914,-0.0885360687971115,0.0,-0.213020637631416,0.0,2.0,0.333767771720886,0.0,2.0,0.0,13.0,0.616624355316162,5.0,0.0,0.0,171.062149047852,302.292358398438,13.0,15.7837724685669,188.101996421814,0.193743988871574,3.0,0.0,2.89206528663635,0.0,0.721124768257141,0.307692307692308,0.0,46.6750984191895,4.0,1.06163084506989,0.25
-InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,10.0,0.0,0.0,1.53261888027191,3.0,0.0,2.0,68.3416,3.09200000762939,11.3145961761475,0.0,0.553744375705719,0.0,0.0,1.0,0.0,0.0,0.520860314369202,7.31075477600098,10.1906709671021,0.0,0.0,2.0,0.107205785810947,12.0,0.0,0.0,2.0,0.0,15.995922088623,1.93594992160797,11.4981927871704,2.15356278419495,12.0,-0.361399173736572,1.0,0.0,2.17992687225342,0.0,0.5,40.46,166.567291259766,0.0,11.8500003814697,10.0,-207.857025146484,4.84992504119873,0.234601125121117,0.0,1.51980936527252,12.4662551879883,-29.5761337280273,0.445204615592957,17.0,0.0,7.99803733825684,0.0,7.73495864868164,884.02001953125,6.1361083984375,88.0,8.69190216064453,4.3415265083313,262.0,334.292816162109,0.0,12.3619976043701,3.3709614276886,417.159393310547,2.0,3.26598644256592,2.40543627738953,0.110379353165627,26.0,0.0,17.4913120269775,26.7286224365234,1.08662402629852,4.0,1.0,0.0,9.0,0.0,0.0,1.06573784351349,4.85585308074951,2.20359992980957,0.125,3.4237,0.0,0.0,0.0,83.4269104003906,0.0,0.333333343267441,0.0,0.0,2.0,0.0833333358168602,516.0,13.4320987654321,0.0,-104.107292175293,5.32544378698225,0.0,-14.8135061264038,13.4320983886719,0.0,3.0625,12.0,0.0555555559694767,5.32544374465942,131.131896972656,8.0,0.0526229776442051,3.0625,10.0132293701172,5.58994817733765,38.6726875305176,0.0,0.0,5.08746290206909,0.243485808372498,0.261813402175903,7.0,4.71874809265137,0.0,0.667437493801117,3.17798519134521,18.5489387512207,0.832886099815369,1.92286026477814,18.6641845703125,0.0,0.05336544662714,1.19927704334259,0.0,27.3283672332764,3.72806739807129,18.0,0.683928191661835,2.0,27.3283672332764,369.728210449219,0.5,4.81010866165161,0.29303315281868,20.6641845703125,1127.13549804688,0.0,4.61880207061768,5.96599149703979,0.174523904919624,1306.22314453125,0.0,0.0,1.77670896053314,2.52982211112976,0.738186597824097,1830.11389160156,0.16666667163372,2.0,2.0,2.0,1779.255859375,33.0,0.622008442878723,40.4599990844727,88.0,69.1800384521484,0.0,2.0,167.725524902344,1324.34594726562,2.89000010490417,0.0,0.16666667163372,0.0,0.0,625.016418457031,32.7117462158203,0.0,0.112190566956997,2.0,56.3047561645508,0.332562506198883,0.0,0.0,-0.0363869480788708,2.0,0.0,-0.415000170469284,0.0,0.74764883518219,0.16666667163372,-0.0228597111999989,-0.059050690382719,0.25,0.000379105564206839,0.0,2.0,0.0169616639614105,0.0,0.0,0.0,18.0,3.79133152961731,0.0,0.0,0.0,167.433929443359,208.938507080078,18.0,13.387300491333,212.162994384766,0.288807719945908,3.0,0.0,2.75494360923767,0.0,0.0,0.111111111111111,0.0,76.3070983886719,2.0,1.24889779090881,0.100000001490116
-InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,8.0,0.0,0.0,3.39504766464233,4.0,2.0,0.0,59.3464,2.71000003814697,11.6584491729736,0.0,0.422945559024811,1.0,0.0,0.0,0.0,0.0,0.293103009462357,7.34455347061157,1.56482744216919,0.0,0.0,0.0,0.20998227596283,0.0,0.0,3.0,2.0,0.0,34.9693794250488,0.606863439083099,9.35279369354248,0.84347414970398,0.0,-0.26040056347847,0.0,0.0,0.767728567123413,0.0,0.5,69.19,166.746963500977,3.0,11.9985370635986,0.0,-248.303833007812,5.87282800674438,0.222482681274414,2.0,1.19780373573303,11.4222850799561,-22.3100910186768,0.481755197048187,15.0,0.0,6.96923446655273,0.0,6.80342769622803,879.059997558594,3.74754691123962,70.0,0.0,3.61638426780701,181.0,375.403503417969,0.0,0.0,2.24336266517639,559.015441894531,3.0,0.0,1.91054344177246,0.0550337694585323,17.0,0.0,24.7177257537842,21.1711483001709,0.716638624668121,0.0,1.0,0.0,7.0,0.0,0.0,0.791864573955536,0.221370249986649,0.470499992370605,0.0,1.0094,0.0,0.0,0.0,90.4019470214844,0.0,0.0,0.0,0.0,4.0,0.0,386.0,13.0666666666667,0.0,-134.618041992188,5.915,0.0,-12.0954256057739,13.0666666030884,0.0,5.04,6.0,0.0180421955883503,5.91499996185303,49.6862525939941,0.0,0.0365953594446182,5.03999996185303,10.2603712081909,5.5050163269043,35.522274017334,0.0,0.0,4.90689039230347,0.314989328384399,0.0916466042399406,7.0,4.35557508468628,0.0,0.692434132099152,1.75650143623352,24.5126934051514,1.03110754489899,1.32265496253967,18.6135902404785,2.0,0.039050318300724,0.715730845928192,0.0,28.0692024230957,1.51184463500977,15.0,0.528456151485443,0.0,22.7315120697021,492.464202880859,1.19055080413818,2.84965133666992,0.155965015292168,27.7362632751465,905.2041015625,4.0612621307373,0.0,3.07304763793945,0.117292188107967,991.804870605469,0.0,0.0,1.51341998577118,5.71476173400879,0.908353388309479,1260.39147949219,0.0,0.0,0.0,3.0,1138.63293457031,33.0,0.0,,70.0,63.0032691955566,0.0,3.0,208.656539916992,1047.705078125,1.78999996185303,0.0,0.0,0.0,0.0,807.319274902344,34.0398025512695,0.0,0.357147037982941,2.0,43.4812393188477,0.307565838098526,0.0,0.0,-0.330898225307465,2.0,0.0,-0.457998007535934,0.0,0.969208717346191,0.0680413842201233,0.350153028964996,-0.0411511026322842,0.164266422390938,-0.387172669172287,0.0,4.0,0.27184471487999,0.0,0.0,0.0,15.0,2.11730289459229,5.0,1.0,0.0,203.525177001953,303.070465087891,15.0,11.4779481887817,213.586996078491,0.174198925495148,3.0,0.0,3.67228674888611,1.0,0.0,0.133333333333333,0.0,59.4832000732422,2.0,0.641608357429504,0.0
-InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,15.0,0.534522473812103,0.0,7.59643507003784,6.0,0.0,2.6198399066925,114.102,4.24399995803833,23.7497711181641,0.0,0.405018270015717,2.0,0.0,1.0,0.0,0.0,0.401184618473053,18.2710514068604,1.56523048877716,0.0,0.0,1.0,0.267448753118515,12.0,2.0,0.0,7.0,1.0,78.9193344116211,2.83225297927856,11.9359197616577,3.18116474151611,12.0,-0.310028165578842,1.0,1.0,4.53275346755981,0.0,0.466666668653488,59.32,379.973083496094,3.0,11.8500003814697,12.0,-717.682983398438,4.58015823364258,0.326986134052277,1.0,1.35830199718475,20.3111896514893,-45.355770111084,0.552099108695984,28.0,0.0,13.3237352371216,0.0,12.496955871582,1645.06005859375,9.39123249053955,146.0,12.9015808105469,7.76993560791016,680.0,366.985046386719,0.0,18.8104515075684,6.08528327941895,693.151489257812,0.0,1.51637172698975,3.56999564170837,0.0557408481836319,39.0,2.0,28.8009338378906,20.1388473510742,2.44967555999756,3.0,0.875,0.0,14.0,0.0,0.0,2.54304909706116,13.3582935333252,3.65490007400513,0.16666667163372,6.49018,0.0,1.0,2.0,283.824005126953,2.0,0.213089123368263,0.0,0.16666667163372,2.0,0.096225045621395,2244.0,22.68,0.512891709804535,-536.079162597656,9.87128177393186,0.407229274511337,-33.8788642883301,22.6800003051758,0.0,5.3890306122449,12.0,0.660349726676941,9.87128162384033,102.296264648438,9.0,0.958907663822174,5.79561042785645,18.6054344177246,10.3705348968506,60.9950675964355,0.0,0.0,5.80735492706299,0.174944296479225,0.136950463056564,13.0,9.9875831604004,0.0,0.491306036710739,5.32317113876343,117.199577331543,0.927965641021729,3.59800577163696,43.1319961547852,2.0,0.0269611459225416,2.79886937141418,1.0,98.1608352661133,4.28947687149048,30.0,1.34226477146149,0.0,54.6780128479004,644.661865234375,0.5,6.53918361663818,0.571451723575592,67.4264526367188,1971.08813476562,0.0,2.62408518791199,8.57184410095215,0.141532972455025,2281.1796875,0.0,0.0,2.51029205322266,3.7276782989502,0.863049566745758,2876.61352539062,0.16666667163372,2.0,0.0,4.0,2757.84741210938,47.0,0.365450888872147,59.3199996948242,146.0,229.849731445312,0.0,4.0,-12.9880475997925,2702.3046875,3.22000002861023,0.200000002980232,0.136082768440247,0.16666667163372,0.0,1410.83447265625,105.602340698242,0.547409534454346,0.536445260047913,0.0,65.4946212768555,0.508693933486938,0.496193736791611,0.0,-0.258158951997757,0.0,0.0,-0.960807502269745,1.0,0.9461207985878,1.11689782142639,-0.00556599581614137,-0.0607206337153912,1.35620033740997,0.081038810312748,0.0,2.0,-0.149652361869812,3.0,0.0,0.0,30.0,0.427298009395599,3.0,0.0,0.0,274.122467041016,517.755187988281,30.0,15.0428762435913,486.053990364075,0.164063066244125,2.0,0.0,4.1548867225647,0.0,0.0,0.233333333333333,0.0,123.634902954102,7.0,1.32383239269257,0.0
-InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,9.0,0.0,0.0,6.08364343643188,7.0,0.0,2.12570738792419,86.2954,4.6729998588562,13.934175491333,0.0,0.406247079372406,3.0,0.0,1.0,0.0,4.0,0.436771780252457,8.71988868713379,3.3042311668396,0.0,0.0,1.0,,6.0,0.0,0.0,8.0,0.0,,1.29876804351807,,1.8911052942276,6.0,,0.0,4.0,2.38339185714722,0.0,0.444444447755814,120.9,291.973510742188,0.0,,5.0,-527.010925292969,,0.219343647360802,2.0,1.34782230854034,18.6543369293213,-42.8833656311035,0.504803419113159,24.0,0.0,11.0559663772583,0.0,10.7113561630249,1129.10998535156,7.30847120285034,118.0,3.58146524429321,6.41428518295288,322.0,309.245880126953,0.908560276031494,7.89949941635132,4.95415544509888,558.1875,1.0,0.976032495498657,4.00521850585938,0.161138653755188,41.0,0.0,26.0255184173584,13.5654573440552,2.03678464889526,5.0,0.800000011920929,0.0,8.0,2.0,3.0,0.641170024871826,0.0331239998340607,-0.181999996304512,0.0134987309575081,4.7768,0.0,0.0,0.0,175.540130615234,0.0,0.14286008477211,0.0,0.0,5.0,0.00389674794860184,1180.0,22.0416666666667,0.0,-316.849182128906,9.08734693877551,0.0,-25.7823104858398,22.0416660308838,0.0,5.25,6.0,0.0180421955883503,9.08734703063965,19.8803901672363,1.0,0.0436439104378223,5.25,13.0916547775269,7.13075828552246,43.4944801330566,0.0,0.0,5.58496236801147,0.213069826364517,0.0330667831003666,14.0,5.05316877365112,0.0,0.514364421367645,3.28121733665466,33.0439605712891,0.92842561006546,2.40479063987732,28.9563312530518,0.0,0.0225632395595312,1.59360158443451,0.0,45.7906455993652,4.8773980140686,24.0,0.937587320804596,0.0,50.0554466247559,581.338989257812,0.16666667163372,8.20627689361572,0.425868809223175,63.384033203125,1269.35473632812,0.0,3.34162521362305,12.307671546936,0.231726557016373,1493.89025878906,1.0,0.0,2.86796498298645,1.8851683139801,0.966933190822601,2124.94848632812,0.288675129413605,0.25,0.0,6.0,2477.98974609375,41.0,0.87089216709137,97.5400009155273,118.0,124.197776794434,0.0,2.0,17.2723693847656,2483.81689453125,1.67999994754791,0.0,0.117851130664349,0.0,1.0,1085.19848632812,52.1342926025391,0.0,0.491315126419067,1.0,56.4488220214844,0.485635548830032,0.0,0.0,-0.188489630818367,0.0,2.0,-0.876570105552673,0.0,0.832275927066803,0.0453609228134155,0.0322883389890194,-0.0713273137807846,0.146608799695969,-0.0117731476202607,0.0,2.0,0.0456072092056274,2.0,0.0,0.0,24.0,0.0,2.0,0.0,0.0,185.924621582031,335.593139648438,24.0,8.15581607818604,333.160991668701,0.166205540299416,3.0,0.0,2.96895241737366,0.0,0.0,0.333333333333333,0.766309440135956,46.3712997436523,8.0,2.24533438682556,1.44224953651428
-InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,9.0,0.666666686534882,0.0,4.24264049530029,8.0,0.0,0.0,75.7092,1.54499995708466,18.733325958252,0.0,0.486399680376053,0.0,0.0,0.0,0.0,1.0,0.41899362206459,15.2992935180664,2.56341123580933,0.0,0.0,2.0,0.316567331552505,6.0,0.0,0.0,5.0,0.0,31.9730739593506,4.90544033050537,11.3707103729248,4.91610479354858,6.0,-0.349231123924255,0.0,2.0,3.25735235214233,0.0,0.444444447755814,123.04,201.930053710938,0.0,11.9885530471802,4.0,-331.394836425781,5.35911321640015,0.362516462802887,0.0,1.51308596134186,14.0436058044434,-36.8076820373535,0.607692658901215,19.0,0.0,9.02098560333252,1.0,8.05069637298584,682.080017089844,7.36457443237305,98.0,4.28426074981689,5.25214529037476,283.0,468.321258544922,0.0,8.50282955169678,3.74999094009399,768.579223632812,0.0,0.0,2.60920023918152,0.0432069860398769,31.0,0.0,27.1864833831787,29.2901191711426,1.76668429374695,2.0,0.800000011920929,0.0,8.0,0.0,0.0,2.5055718421936,3.32187080383301,1.82260000705719,0.335410207509995,3.0791,0.0,0.0,2.0,135.343887329102,2.0,0.079460509121418,0.0,0.0,0.0,0.0,701.0,15.39,0.0,-222.117828369141,6.18549346016647,0.0279508493840694,-24.6703987121582,15.3900003433228,1.0,3.02958579881657,6.0,0.102638646960258,6.18549346923828,142.006484985352,4.0,0.149904772639275,3.02958583831787,12.8878450393677,9.56334209442139,41.0995178222656,0.0,0.0,5.24792766571045,0.140104413032532,0.21187050640583,11.0,10.1479082107544,0.0,0.698724865913391,8.28730201721191,40.3637847900391,1.14670300483704,4.34345674514771,40.1371078491211,2.0,0.0437002032995224,2.91153860092163,0.0,55.0812911987305,4.3177433013916,20.0,2.15002489089966,0.0,49.0133743286133,528.244812011719,0.25,6.15716695785522,1.42089140415192,40.2656517028809,1300.15625,0.0,1.369793176651,6.82261848449707,0.14735908806324,1524.54992675781,1.0,0.0,1.71992516517639,1.23442685604095,0.788129508495331,2135.51782226562,0.176776692271233,0.0,0.0,7.0,2038.60131835938,31.0,0.36982524394989,,98.0,105.897750854492,1.0,7.0,266.391204833984,1513.23364257812,1.78999996185303,0.5,0.0,0.0,0.0,1099.97412109375,54.6626625061035,0.0,0.626493692398071,0.0,66.0978012084961,0.301275134086609,0.0641500279307365,0.0,-0.464217036962509,0.0,0.0,-0.494433701038361,0.0,0.755034685134888,0.347716152667999,0.44041919708252,-0.0549162402749062,0.624990701675415,-0.508147478103638,0.0,2.0,0.384630620479584,0.0,0.0,0.0,20.0,0.945385873317719,5.0,1.0,0.0,313.892944335938,515.141235351562,20.0,19.6317405700684,305.231998443604,0.197826385498047,0.0,0.0,2.62462162971497,0.0,0.0,0.25,0.0,81.9688034057617,5.0,0.809410572052002,0.25
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,5.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,32.5192,0.243000000715256,5.58949565887451,0.0,0.472330629825592,0.0,0.0,0.0,0.0,0.0,0.265981435775757,3.81434345245361,22.5902633666992,0.0,0.0,0.0,0.114080764353275,6.0,0.0,0.0,0.0,0.0,15.9949169158936,0.197177410125732,7.39219903945923,0.155508920550346,6.0,-0.360429763793945,0.0,0.0,0.163530826568604,0.0,0.400000005960464,46.25,123.574684143066,0.0,11.8500003814697,6.0,-99.7701263427734,4.66230869293213,0.261809587478638,0.0,1.24115169048309,5.98312759399414,-26.6546630859375,0.502839624881744,8.0,0.0,3.78769373893738,0.0,3.3650438785553,169.020004272461,2.30453038215637,36.0,3.30192732810974,1.4267463684082,58.0,194.668334960938,0.0,5.65685415267944,1.30473780632019,157.168792724609,2.0,0.0,0.333333343267441,0.00157210172619671,7.0,0.0,6.9924488067627,18.9303646087646,0.0,2.0,0.666666686534882,0.0,4.0,0.0,0.0,0.17076064646244,0.127020955085754,-0.356400012969971,0.0,0.9744,0.0,0.0,0.0,39.3267822265625,0.0,0.0,0.0,0.0,0.0,0.0,62.0,6.125,0.0,-31.7511463165283,2.52,0.0,-8.4826602935791,6.125,0.0,1.8,6.0,0.0277777779847383,2.51999998092651,94.3027038574219,4.0,0.0284601077437401,1.79999995231628,4.33396482467651,2.33364915847778,17.1295509338379,0.0,0.0,4.0,0.316015124320984,0.296322911977768,8.0,1.5915322303772,0.0,0.61169707775116,0.893088161945343,9.13445663452148,0.493864059448242,0.474321842193604,8.49827766418457,0.0,0.059483990073204,0.308288514614105,0.0,10.9965543746948,0.81649661064148,8.0,0.0569202154874802,1.0,7.99655437469482,223.940322875977,0.0,0.760079681873322,0.0,2.49827718734741,339.597503662109,0.0,0.0,1.13807117938995,0.269748449325562,360.166748046875,0.0,0.0,0.577350258827209,0.0,0.70367705821991,425.971496582031,0.0,0.0,1.0,2.0,281.844970703125,15.0,0.0,46.25,36.0,12.4352626800537,0.0,2.0,71.0936431884766,71.7566528320312,1.89999997615814,0.0,0.0,0.0,1.0,256.938903808594,6.7865629196167,0.0,0.0707517489790916,2.0,45.5850257873535,0.388302892446518,0.0,0.0,-0.0212392676621675,1.0,0.0,-0.313502937555313,0.0,0.675069749355316,0.0833333358168602,-0.00484593026340008,-0.083755686879158,0.16666667163372,-0.00194008101243526,0.0,0.0,-0.026567917317152,0.0,0.0,0.0,8.0,5.93158388137817,1.0,0.0,0.0,61.9518356323242,50.0178680419922,8.0,6.02445650100708,102.071997642517,0.446386635303497,0.0,0.0,1.76636528968811,0.0,0.0,0.0,0.0,36.1110992431641,0.0,0.00878725666552782,0.0
-InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,9.0,0.63245552778244,0.0,4.42733764648438,6.0,0.0,0.0,67.728,1.14199995994568,10.5479145050049,0.0,0.510999321937561,1.0,0.0,0.0,0.0,2.0,0.376793026924133,6.24687528610229,0.428652256727219,0.0,0.0,0.0,0.276840150356293,6.0,0.0,0.0,4.0,0.0,34.9693794250488,1.37785613536835,11.4904689788818,2.3014349937439,6.0,-0.31495663523674,0.0,2.0,2.72827172279358,0.0,0.444444447755814,76.54,214.298980712891,0.0,11.9985275268555,6.0,-295.883636474609,4.63373327255249,0.194178491830826,0.0,1.47447979450226,12.4138488769531,-30.2405986785889,0.586687505245209,17.0,0.0,8.13022899627686,0.0,7.25200748443604,512.059997558594,5.79161071777344,86.0,2.9685697555542,5.0944881439209,246.0,240.73991394043,0.0,8.82600879669189,3.79892492294312,332.390777587891,0.0,0.0,2.49990367889404,0.173718601465225,25.0,0.0,19.44407081604,13.3844432830811,1.55003225803375,3.0,0.800000011920929,0.0,8.0,0.0,0.0,0.646127700805664,1.99515628814697,1.41250002384186,0.0,2.2795,0.0,0.0,1.0,97.5143661499023,1.0,0.135417431592941,0.0,0.0,3.0,0.0,507.0,13.4320987654321,0.0,-134.638565063477,5.76,0.0684653222560883,-13.760648727417,13.4320983886719,1.0,2.87970615243343,10.0,0.174180537462234,5.76000022888184,81.4758377075195,3.0,0.294904977083206,2.87970614433289,10.6768608093262,6.26085758209229,34.6139297485352,0.0,0.0,5.08746290206909,0.234043419361115,0.179052472114563,9.0,4.74610614776611,0.0,0.529053509235382,3.47922301292419,33.5239028930664,0.730466723442078,2.80981612205505,25.1182308197021,2.0,0.0294138453900814,1.77165150642395,0.0,39.7356758117676,2.61252236366272,18.0,1.07084047794342,0.0,39.1227722167969,373.563049316406,0.0,4.58618640899658,0.577621519565582,42.0643920898438,1234.04528808594,0.0,1.0628536939621,6.51299381256104,0.200327754020691,1460.82434082031,1.0,0.0,1.17394018173218,0.90000730752945,0.820947527885437,2070.79956054688,0.0,0.0,0.0,3.0,1913.92236328125,27.0,0.275708943605423,,86.0,70.1973114013672,0.0,5.0,26.4409446716309,1506.08862304688,2.00999999046326,0.0,0.0,0.0,0.0,628.2744140625,31.3915672302246,0.0,0.512093722820282,0.0,43.6250419616699,0.470946490764618,0.078567422926426,0.0,-0.327829599380493,0.0,0.0,-0.65023809671402,0.0,0.404796004295349,0.303080826997757,0.0792026743292809,-0.06645717471838,0.564138054847717,0.179964393377304,0.0,1.0,-0.339133769273758,0.0,0.0,0.0,18.0,0.674104034900665,4.0,1.0,0.0,109.546028137207,151.250732421875,18.0,6.09044218063354,261.644995689392,0.22805443406105,2.0,0.0,2.46866989135742,1.0,0.0,0.222222222222222,0.0,70.4076995849609,4.0,1.83236885070801,0.200000002980232
-InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,8.0,1.09204828739166,0.0,4.25141477584839,6.0,0.0,0.0,71.1122,0.0769999995827675,11.007851600647,0.0,0.485807329416275,0.0,0.0,0.0,0.0,3.0,0.491885900497437,5.32204008102417,3.14484214782715,0.0,0.0,2.0,0.421124428510666,6.0,0.0,0.0,5.0,0.0,16.0062847137451,1.17084240913391,11.1336193084717,1.79791593551636,6.0,-0.374778240919113,0.0,2.0,2.12799715995789,0.0,0.5,59.08,176.226669311523,0.0,11.9884958267212,4.0,-314.538848876953,4.5610728263855,0.112607546150684,0.0,1.41095876693726,14.6983060836792,-32.6238632202148,0.4332654774189,20.0,0.0,9.55774974822998,0.0,8.37817287445068,1141.06005859375,6.900803565979,100.0,4.15956974029541,5.9467568397522,256.0,350.475738525391,1.0,9.96413612365723,4.19391441345215,625.548034667969,0.0,0.0,2.66791248321533,0.195345252752304,31.0,0.0,28.0657253265381,19.0128555297852,1.5664256811142,3.0,1.0,0.0,7.0,0.0,0.0,0.567105054855347,0.810360014438629,0.900200009346008,0.0,1.5879,0.0,0.0,2.0,92.8190078735352,1.0,0.120946258306503,0.0,0.0,5.0,0.0,735.0,16.3718820861678,0.0,-165.668380737305,7.31985731272295,0.0456435456871986,-17.1830673217773,16.3718814849854,0.0,3.62130177514793,6.0,0.0631025731563568,7.31985712051392,103.938194274902,3.0,0.0876165553927422,3.62130188941956,11.8807916641235,6.38258934020996,42.0502738952637,0.0,0.0,5.32192802429199,0.321178019046783,0.197337612509727,13.0,4.6164813041687,0.0,0.665415108203888,3.13614439964294,23.8178520202637,1.187668800354,2.27128291130066,24.0172805786133,2.0,0.0360979102551937,1.29280471801758,0.0,33.7606239318848,3.23993349075317,21.0,0.69880086183548,0.0,36.3140907287598,422.764221191406,0.516459047794342,5.73395729064941,0.323824316263199,38.8714981079102,1229.58532714844,0.0,4.06585550308228,8.35338401794434,0.198774933815002,1441.04516601562,2.0,0.0,1.30111408233643,4.62200880050659,0.802662372589111,2020.59594726562,0.0,0.0,0.0,6.0,2108.85620117188,38.0,0.414325267076492,,100.0,89.3309783935547,0.0,6.0,174.249084472656,2047.97839355469,2.33999991416931,0.16666667163372,0.0,0.0,0.0,940.0869140625,37.8625679016113,0.0,0.697533071041107,0.0,51.63671875,0.334584891796112,0.117851130664349,0.0,-0.454382598400116,0.0,0.0,-0.597185134887695,0.0,0.668045341968536,0.253933906555176,-0.00527224410325289,-0.0619398392736912,0.321975260972977,0.303887844085693,0.0,3.0,-0.180739358067513,0.0,0.0,0.0,21.0,0.518849909305573,6.0,1.0,0.0,184.596420288086,329.477661132812,21.0,10.0141172409058,260.163993835449,0.209937706589699,2.0,0.0,3.53547978401184,0.0,0.0,0.238095238095238,0.0,76.3840026855469,5.0,2.15033149719238,0.200000002980232
-InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,10.0,0.0,0.0,4.83240985870361,3.0,1.0,1.54066956043243,79.0426,3.8840000629425,11.7183218002319,0.0,0.489895701408386,2.0,0.0,1.0,0.0,5.0,0.375465601682663,7.99982118606567,12.2223453521729,0.0,0.0,0.0,0.167016819119453,6.0,0.0,0.0,2.0,0.0,34.970157623291,2.42541885375977,10.8565378189087,2.76627659797668,6.0,-0.358425915241241,1.0,0.0,2.79258990287781,0.0,0.5,52.82,229.800521850586,0.0,11.9985179901123,6.0,-352.231903076172,5.49451732635498,0.262007266283035,5.0,1.34013569355011,14.0436058044434,-43.7811546325684,0.474774420261383,19.0,0.0,8.93817615509033,0.0,8.3843879699707,1027.05004882812,7.30508995056152,98.0,6.93297576904297,4.87365961074829,306.0,328.9931640625,0.0,8.69058513641357,3.66019463539124,504.271667480469,2.0,3.19939494132996,2.21019387245178,0.139580249786377,31.0,0.0,20.7445182800293,22.4377193450928,1.25035417079926,4.0,1.0,0.0,9.0,0.0,0.0,1.19112622737885,0.339073300361633,0.582300007343292,0.125,5.2574,0.0,0.0,0.0,128.411087036133,1.0,0.249260321259499,0.0,0.0,1.0,0.025000000372529,706.0,15.39,0.0,-196.824966430664,6.18549346016647,0.0,-24.4646339416504,15.3900003433228,0.0,3.36596055514974,6.0,0.109221681952477,6.18549346923828,126.023735046387,2.0,0.198461979627609,3.36596059799194,12.2996616363525,7.14611101150513,43.0394821166992,0.0,0.0,5.24792766571045,0.177743390202522,0.225528195500374,10.0,6.04443788528442,0.0,0.588756084442139,4.62678146362305,36.3344345092773,0.902429044246674,2.782062292099,24.9000301361084,1.0,0.0401538498699665,1.86355423927307,0.0,38.8552474975586,4.62356662750244,20.0,0.898856818675995,2.0,54.7174377441406,432.769958496094,0.0,5.86200761795044,0.389593929052353,35.388484954834,1358.80993652344,0.0,2.11710906028748,7.35163402557373,0.142971158027649,1571.0166015625,0.0,0.0,1.79397916793823,1.13216090202332,0.774471819400787,2178.38159179688,0.144337564706802,1.0,1.0,3.0,2131.93432617188,36.0,0.734156131744385,52.8199996948242,98.0,72.1263656616211,0.0,3.0,99.1926574707031,1527.48059082031,2.45000004768372,0.0,0.102062076330185,0.0,0.0,856.503540039062,33.1541519165039,0.0,0.254031389951706,2.0,66.2188720703125,0.411243945360184,0.0,0.0,-0.0880661234259605,2.0,0.0,-0.630343377590179,0.0,0.891249120235443,0.143943905830383,-0.0435420349240303,-0.0783494040369987,0.345369756221771,-0.00631338218227029,0.0,1.0,-0.0152223883196712,6.0,1.0,0.0,20.0,3.0679304599762,2.0,0.0,0.0,183.839309692383,281.783813476562,20.0,12.5380563735962,285.064992904663,0.233754083514214,0.0,0.0,2.08285427093506,2.0,0.0,0.1,0.0,76.3860015869141,2.0,1.63564622402191,0.142857149243355
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,5.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,37.5808,1.73000001907349,6.53354787826538,0.0,0.558030247688293,0.0,0.0,0.0,0.0,0.0,0.210525780916214,3.83179259300232,19.1130332946777,0.0,0.0,2.0,0.0726656317710876,6.0,0.0,0.0,0.0,0.0,15.9949169158936,0.69114488363266,8.25300312042236,0.549603521823883,6.0,-0.36041197180748,0.0,0.0,0.577073276042938,0.0,0.400000005960464,20.23,92.0763244628906,0.0,11.8900003433228,4.0,-59.7777786254883,4.82996511459351,0.189859718084335,0.0,1.29570686817169,6.85337114334106,-14.7087497711182,0.527150809764862,9.0,0.0,4.19837713241577,0.0,3.87279200553894,289.010009765625,2.86036610603333,42.0,1.65096366405487,1.81676292419434,67.0,231.929000854492,0.0,5.85380077362061,1.33160018920898,150.572906494141,1.0,0.0,0.504473328590393,0.0253371726721525,10.0,0.0,10.9320697784424,13.1586637496948,0.0680413842201233,3.0,0.666666686534882,0.0,4.0,0.0,0.0,0.363210737705231,3.00363564491272,1.73310005664825,0.0,2.009,0.0,0.0,0.0,29.8332195281982,0.0,0.0833333358168602,0.0,0.0,2.0,0.0,84.0,7.11111111111111,0.0,-19.3683185577393,2.72222222222222,0.0,-4.76571321487427,7.11111116409302,0.0,1.70414201183432,6.0,0.0240562614053488,2.72222232818604,56.3760185241699,3.0,0.0588708110153675,1.70414197444916,5.67926454544067,2.96164059638977,21.5499305725098,0.0,0.0,4.16992521286011,0.388183206319809,0.173997208476067,7.0,2.26856184005737,0.0,0.715818464756012,1.49049186706543,9.77446937561035,0.46472355723381,0.725598752498627,9.33209228515625,0.0,0.0406124927103519,0.430706411600113,0.0,12.6641836166382,1.47827804088593,9.0,0.136375516653061,1.0,10.6641836166382,267.629302978516,0.333333343267441,1.55802857875824,0.0240562614053488,4.66418409347534,441.837127685547,0.0,2.18224716186523,2.07593297958374,0.335458278656006,477.986541748047,0.0,0.0,0.760079681873322,3.14734530448914,0.826002776622772,601.582214355469,0.0,0.0,1.0,1.0,459.842041015625,19.0,0.16666667163372,20.2299995422363,42.0,18.914737701416,0.0,1.0,139.852661132812,155.813430786133,2.23000001907349,0.0,0.0,0.0,0.0,210.350677490234,10.7724151611328,0.0,0.0577729977667332,1.0,27.8674144744873,0.284181535243988,0.0,0.0,-0.0197718162089586,1.0,0.0,-0.184496283531189,0.0,0.678546965122223,0.0680413842201233,-0.0144942896440625,-0.0453966297209263,0.20412415266037,0.00738464342430234,0.0,2.0,0.00387056428007782,0.0,0.0,0.0,9.0,7.36165571212769,0.0,0.0,0.0,75.1462249755859,48.7864227294922,9.0,4.26347732543945,112.086997032166,0.555112063884735,0.0,0.0,2.53621363639832,0.0,0.0,0.0,0.0,41.125301361084,0.0,0.165541633963585,0.0
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,8.0,0.0,4.0,5.5365195274353,0.0,0.0,0.0,68.0738,-0.0230000000447035,13.6921300888062,0.0,0.545595645904541,0.0,0.0,0.0,0.0,0.0,0.187695294618607,11.1901454925537,5.51450204849243,0.0,0.0,2.0,0.184248551726341,14.0,0.0,0.0,0.0,0.0,14.0050935745239,0.835825800895691,9.54665756225586,1.06333565711975,16.0,-0.303382873535156,0.0,0.0,1.33825814723969,0.0,0.5,64.93,177.446090698242,0.0,11.8500003814697,11.0,-198.883117675781,5.7827615737915,0.362951278686523,0.0,1.30310392379761,11.1209554672241,-25.7428016662598,0.569812953472137,16.0,0.0,7.72034692764282,0.0,7.34817171096802,601.030029296875,6.01508140563965,88.0,6.71303987503052,5.09853601455688,226.0,292.789794921875,0.0,16.7830562591553,4.59668731689453,328.161346435547,2.0,0.0,3.14484739303589,0.000810696568805724,25.0,0.0,12.0252771377563,23.7548351287842,2.18630528450012,2.0,1.0,0.0,7.0,0.0,0.0,0.488216191530228,0.405641615390778,-0.636900007724762,0.0,2.5524,0.0,0.0,0.0,83.4415130615234,0.0,0.0430331490933895,0.0,0.0,0.0,0.0,413.0,11.1111111111111,0.0,-93.5219802856445,4.3491124260355,0.0,-12.1051893234253,11.1111106872559,0.0,2.20415224913495,16.0,0.0642499551177025,4.34911251068115,74.5146484375,7.0,0.114339932799339,2.20415234565735,8.64336585998535,5.07798194885254,33.5147247314453,0.0,0.0,5.0,0.181920930743217,0.158462285995483,16.0,3.89264726638794,0.0,0.622644543647766,2.660893201828,17.079963684082,0.69786536693573,1.85645461082458,18.6647415161133,0.0,0.050516851246357,1.37801265716553,0.0,27.3294811248779,2.49744319915771,18.0,0.744451701641083,0.0,26.4956665039062,395.721221923828,0.0,3.83049893379211,0.430994957685471,19.3847179412842,1091.0234375,0.0,0.0,5.9078803062439,0.110724419355392,1292.1923828125,0.0,0.0,1.24401688575745,0.0,0.841537714004517,1841.34167480469,0.0,0.0,0.0,3.0,1757.20092773438,27.0,0.16666667163372,,88.0,42.0267562866211,0.0,3.0,115.343704223633,1222.07946777344,2.55999994277954,0.0,0.0,0.0,2.0,527.04443359375,28.0252285003662,0.0,0.107339143753052,2.0,49.4976387023926,0.377355486154556,0.0,0.0,-0.0393045656383038,0.0,0.0,-0.422943294048309,0.0,0.991029262542725,0.191638320684433,-0.0116993337869644,-0.0547444447875023,0.485667705535889,-0.0403198376297951,0.0,0.0,0.0541238822042942,0.0,0.0,0.0,18.0,3.29696083068848,3.0,1.0,1.0,137.680267333984,154.313232421875,18.0,11.1703758239746,198.163995742798,0.269789904356003,0.0,0.125,2.49088501930237,0.0,0.5,0.0,0.0,72.4266967773438,0.0,0.0111001627519727,0.0
-InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,9.0,0.333333343267441,0.0,0.965489387512207,7.0,0.0,0.0,57.9327,0.83899998664856,9.81101989746094,0.0,0.508914172649384,1.0,0.0,0.0,0.0,0.0,0.366461873054504,6.88788318634033,4.1505126953125,0.0,0.0,0.0,0.302222281694412,6.0,0.0,1.0,4.0,0.0,78.9183349609375,0.777153849601746,9.65217590332031,0.640596330165863,6.0,-0.293244421482086,0.0,1.0,0.700585782527924,0.0,0.444444447755814,41.57,196.336334228516,0.0,11.8500003814697,6.0,-224.331405639648,4.64215755462646,0.276541829109192,0.0,1.38490748405457,10.5520420074463,-26.1829967498779,0.509531378746033,14.0,0.0,6.63022899627686,0.0,5.72441577911377,443.049987792969,4.45590209960938,64.0,3.30192732810974,2.72527766227722,189.0,276.295501708984,0.0,6.29469060897827,2.07069683074951,315.691741943359,1.0,0.0,1.09986639022827,0.111016422510147,17.0,1.0,17.50927734375,16.6775741577148,0.664820194244385,2.0,0.800000011920929,0.0,8.0,0.0,0.0,0.547590792179108,0.692390382289886,0.832099974155426,0.0,2.4742,0.0,0.0,1.0,92.794807434082,0.0,0.0186339002102613,0.0,0.0,0.0,0.0,333.0,12.0714285714286,0.0,-106.026161193848,5.77777777777778,0.0,-12.3749189376831,12.0714282989502,0.0,3.96,6.0,0.0277777779847383,5.77777767181396,62.6286811828613,4.0,0.0684433579444885,3.96000003814697,9.53707218170166,4.76911449432373,30.0287227630615,0.0,0.0,4.80735492706299,0.186927810311317,0.132510498166084,11.0,3.53276348114014,0.0,0.584589302539825,2.18402051925659,59.5270042419434,0.667944252490997,1.08266484737396,21.5350666046143,1.0,0.0352866090834141,0.794103801250458,0.0,31.9350109100342,1.99129748344421,14.0,0.357253581285477,0.0,30.9622116088867,410.003173828125,0.333333343267441,2.0913462638855,0.145927682518959,19.6457843780518,791.780578613281,0.0,1.34275674819946,2.50172114372253,0.264469027519226,858.254577636719,1.0,0.5,0.964203774929047,1.3811993598938,0.867489516735077,1060.73010253906,0.0,0.0,0.0,4.0,924.940490722656,25.0,0.16666667163372,41.5699996948242,64.0,45.7013893127441,0.0,4.0,79.9591751098633,635.042114257812,1.89999997615814,0.0,0.0,0.0,0.0,540.023132324219,22.1317367553711,0.0,0.343046694993973,1.0,42.8605728149414,0.415410727262497,0.0,0.0,-0.201913923025131,1.0,0.0,-0.474642992019653,0.0,0.90640914440155,0.0833333358168602,-0.0171118266880512,-0.0553982928395271,0.142258897423744,0.130103036761284,0.0,2.0,-0.0985023230314255,0.0,0.0,0.0,14.0,0.748547494411469,2.0,0.0,0.0,130.586059570312,149.205963134766,14.0,7.88235282897949,248.014995574951,0.256584703922272,0.0,0.0,1.83395254611969,0.0,0.0,0.285714285714286,0.0,60.7728004455566,4.0,1.08918428421021,0.0
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,6.0,0.825481832027435,0.0,2.38110160827637,4.0,0.0,0.0,41.265,1.24000000953674,8.5961799621582,0.0,0.421088218688965,0.0,0.0,0.0,0.0,1.0,0.426811754703522,5.14201068878174,2.47150826454163,0.0,0.0,0.0,0.260687798261642,0.0,0.0,0.0,2.0,0.0,15.9989643096924,0.464261829853058,7.69288969039917,0.732688903808594,0.0,-0.349194437265396,0.0,1.0,0.645101487636566,0.0,0.5,44.76,78.2185211181641,3.0,11.9967775344849,0.0,-99.730094909668,3.8557140827179,0.198630422353745,2.0,1.29573607444763,9.13782787322998,-19.3297443389893,0.447836130857468,12.0,0.0,5.57538747787476,0.0,5.41302490234375,544.039978027344,3.0808801651001,56.0,0.0,2.97274971008301,114.0,355.166564941406,0.0,2.30940103530884,1.64266431331635,452.844085693359,0.0,0.0,1.33633148670197,0.108491227030754,13.0,0.0,22.0108985900879,15.5089673995972,0.291257828474045,0.0,1.0,0.0,5.0,0.0,0.0,0.414266437292099,0.00504099996760488,-0.0710000023245811,0.0,1.047,0.0,0.0,3.0,33.8987426757812,1.0,0.0,0.0,0.0,5.0,0.0,202.0,10.0833333333333,0.0,-43.2215347290039,4.296875,0.0,-8.37722301483154,10.0833330154419,0.0,3.515625,0.0,0.0226804614067078,4.296875,74.5704803466797,0.0,0.0546201802790165,3.515625,7.57215070724487,4.05795669555664,26.6231021881104,0.0,0.0,4.58496236801147,0.293334871530533,0.172065168619156,3.0,2.92510581016541,0.0,0.819517254829407,1.58915197849274,15.0978765487671,1.04489994049072,1.2160941362381,14.3246440887451,1.0,0.035785648971796,0.584344267845154,0.0,20.9801425933838,1.25592231750488,12.0,0.368961304426193,0.0,14.9925518035889,358.814605712891,0.57235711812973,2.40841889381409,0.0523368380963802,15.2093982696533,479.616424560547,0.0,0.94494080543518,2.43677186965942,0.204412758350372,520.124084472656,0.0,0.0,1.18972265720367,4.44007921218872,0.827934861183167,660.572082519531,0.0,0.0,0.0,4.0,558.152465820312,26.0,0.0,44.7599983215332,56.0,40.8013038635254,0.0,4.0,276.948059082031,429.277130126953,1.89999997615814,1.19055080413818,0.0,0.0,0.0,552.574157714844,20.1130084991455,0.0,0.582213878631592,0.0,34.8387107849121,0.180482730269432,0.0,0.0,-0.398548871278763,0.0,0.0,-0.230118870735168,0.0,0.773905038833618,0.0680413842201233,0.249255999922752,-0.0446017757058144,0.184195280075073,-0.252439826726913,0.0,3.0,0.194190248847008,0.0,0.0,0.0,12.0,1.87712359428406,4.0,1.0,0.0,153.923904418945,196.255874633789,12.0,6.72135543823242,160.083995819092,0.273766398429871,2.0,0.0,2.52155923843384,0.0,0.0,0.166666666666667,0.0,38.7957992553711,2.0,0.932610154151917,0.0
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,4.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0522,0.736000001430511,5.49451732635498,0.0,0.546709597110748,0.0,0.0,0.0,0.0,5.0,0.522412538528442,2.84967446327209,0.0,0.0,0.0,0.0,0.0738972947001457,0.0,0.0,0.0,0.0,0.0,14.003077507019,1.70710682868958,9.09475421905518,2.06066012382507,0.0,-0.348017334938049,0.0,0.0,1.70710682868958,0.0,0.25,0.0,42.2669868469238,0.0,11.8999996185303,0.0,-23.5599842071533,6.49412488937378,0.138979732990265,3.0,1.62022888660431,6.0355339050293,-1.53488481044769,0.551106750965118,8.0,1.0,3.70710682868958,0.0,3.72487378120422,520.010009765625,2.20710682868958,38.0,6.08364343643188,1.50888347625732,52.0,306.78857421875,0.0,0.0,1.03033006191254,171.006591796875,0.0,0.0,0.353553384542465,0.201833993196487,7.0,0.0,20.131311416626,10.5564117431641,0.0,0.0,0.333333343267441,0.0,3.0,0.0,0.0,1.70710682868958,4.32681608200073,-2.08010005950928,0.353553384542465,1.2055,0.0,0.0,0.0,14.7535266876221,0.0,0.0,1.0,0.0,2.0,0.0,59.0,6.125,0.0,-8.2237434387207,2.08264462809917,0.0,-0.535760045051575,6.125,0.0,1.8,0.0,0.125,2.08264470100403,0.0,0.0,0.25,1.79999995231628,6.24264049530029,4.41421365737915,24.0886878967285,0.0,0.0,4.0,0.279526382684708,0.0,0.0,4.8284273147583,0.0,0.878910422325134,2.91421365737915,8.35998821258545,0.489912241697311,2.06066012382507,8.66474056243896,0.0,0.0302427839487791,1.45710682868958,0.0,11.3323707580566,1.20710682868958,8.0,0.5,0.0,7.16618537902832,349.055541992188,0.5,1.45710682868958,0.0,2.0,441.117126464844,0.0,3.70107173919678,1.20710682868958,0.0744587928056717,472.808380126953,0.0,0.0,1.20710682868958,0.0,1.0,598.176391601562,0.25,0.0,0.0,0.0,362.544189453125,24.0,0.0,,38.0,19.5883827209473,0.0,0.0,264.521575927734,89.37109375,2.11999988555908,0.0,0.0,0.0,0.0,194.56657409668,9.24018287658691,0.0,0.113983675837517,0.0,12.0912961959839,0.121089570224285,0.0,0.0,-0.0817670300602913,0.0,0.0,-0.0674963742494583,0.0,0.50501811504364,0.0883883461356163,0.0183147843927145,-0.00439725071191788,0.176776692271233,0.00603675283491611,0.0,2.0,0.000423653342295438,1.0,0.0,0.0,8.0,1.05254864692688,0.0,1.0,0.0,107.086250305176,59.6907997131348,8.0,3.68477416038513,98.0839977264404,0.624312400817871,0.0,0.0,1.5358624458313,0.0,0.0,0.0,0.0,29.5526008605957,0.0,1.10898041725159,0.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,3.0,0.0,0.0,1.0,6.0,0.0,0.0,30.988,2.57599997520447,3.01246571540833,0.0,0.707129895687103,4.0,0.0,0.0,0.0,0.0,0.484001576900482,1.42652654647827,13.8313856124878,0.0,0.0,0.0,0.23259262740612,0.0,0.0,0.0,1.0,0.0,34.9720077514648,1.94381725788116,9.74158191680908,0.0,0.0,-0.173516392707825,0.0,0.0,0.0,0.0,0.333333343267441,0.0,233.332366943359,2.0,11.998706817627,0.0,-131.683212280273,6.56798601150513,0.105155862867832,0.0,1.87910056114197,5.154700756073,-32.9208030700684,0.687969028949738,6.0,0.0,2.64273452758789,0.0,2.48803377151489,19.0400009155273,1.33333337306976,22.0,0.0,0.0,24.0,39.1560249328613,0.0,0.0,0.0,22.0980529785156,0.0,0.0,0.0,0.239405080676079,4.0,0.0,3.86641407012939,3.21209812164307,0.0,0.0,0.5,0.0,2.0,0.0,0.0,0.857142865657806,5.75616073608398,2.39919996261597,0.0,2.5938,0.0,0.0,0.0,63.5803642272949,0.0,0.551020383834839,0.0,0.0,2.0,0.0,29.0,6.0,0.0,-35.8821449279785,2.22222222222222,0.0,-8.97053623199463,6.0,0.0,3.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,3.0,5.69027423858643,2.95194792747498,13.5735864639282,0.0,0.0,3.58496260643005,0.287053763866425,0.0,0.0,2.99647283554077,0.0,0.143697962164879,1.71428573131561,36.8510131835938,0.0810972228646278,0.0,12.8069496154785,0.0,0.0117880180478096,0.0,0.0,29.2324562072754,1.33333337306976,5.0,0.0,0.0,34.8510131835938,272.488403320312,0.0,0.0,0.0,0.0,362.415679931641,0.0,0.0,0.0,0.354643374681473,350.808044433594,0.0,0.0,0.666666686534882,0.0,1.0,342.378082275391,0.0,0.0,0.0,0.0,172.777877807617,8.0,0.333333343267441,0.0,22.0,6.78815317153931,0.0,0.0,-194.176345825195,0.0,1.24000000953674,0.0,0.0,0.0,0.0,153.781265258789,2.8860342502594,0.0,0.20918470621109,0.0,36.1329002380371,0.85630202293396,0.0,0.0,-0.0697282329201698,0.0,0.0,-0.483261704444885,0.0,0.592591524124146,0.0,-0.104592353105545,-0.120815426111221,0.0,0.0697282329201698,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,0.0,10.6695623397827,6.02146291732788,5.0,0.875259459018707,165.833995819092,0.25,2.0,0.0,0.864739656448364,4.0,0.0,0.2,0.0,30.7637996673584,1.0,0.721199631690979,0.0
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,7.0,0.5,0.0,0.333333343267441,10.0,2.0,0.0,43.6968,1.63300001621246,8.34888172149658,0.0,0.680779933929443,0.0,0.0,0.0,0.0,0.0,0.299881190061569,4.55243921279907,11.1151247024536,0.0,0.0,0.0,0.303577095270157,0.0,0.0,0.0,3.0,0.0,31.972677230835,0.444746911525726,9.16247272491455,0.195091232657433,0.0,-0.32415696978569,0.0,0.0,0.135339453816414,0.0,0.428571432828903,79.48,143.15544128418,0.0,11.9985122680664,0.0,-142.184432983398,4.5205397605896,0.1589565128088,0.0,1.63559591770172,7.98312759399414,-22.9171142578125,0.654934763908386,10.0,0.0,4.70190715789795,0.0,3.60419034957886,271.049987792969,2.54611206054688,38.0,0.0,0.977283895015717,96.0,238.046722412109,0.0,0.0,0.721404492855072,236.432098388672,1.0,0.0,0.402368932962418,0.0283181574195623,9.0,0.0,16.448070526123,16.2598743438721,0.0833333358168602,0.0,0.75,0.0,6.0,0.0,0.0,0.314686119556427,0.946145296096802,0.972699999809265,0.0,1.2432,0.0,0.0,1.0,54.5711631774902,1.0,0.0,0.0,0.0,1.0,0.0,141.0,10.0,0.0,-54.2010154724121,5.76,0.0,-8.73605346679688,10.0,1.0,5.53086419753086,0.0,0.0,5.76000022888184,88.6271133422852,0.0,0.0,5.53086423873901,6.97463417053223,3.84184956550598,22.1719303131104,0.0,0.0,4.32192802429199,0.426406502723694,0.232493728399277,6.0,2.41096806526184,0.0,0.624463200569153,1.40790450572968,18.3966674804688,0.620227575302124,0.294998288154602,14.0557765960693,2.0,0.0426542013883591,0.167138949036598,0.0,16.3291130065918,0.98559856414795,9.0,0.0954124182462692,1.0,13.6323146820068,292.575042724609,0.598408460617065,0.643950521945953,0.025000000372529,8.66633987426758,450.91650390625,0.333333343267441,0.0,0.638071179389954,0.305621832609177,435.928314208984,0.0,0.0,0.577350258827209,2.21041893959045,0.767506301403046,451.004272460938,0.0,0.0,0.0,5.0,377.007293701172,20.0,0.0,79.4800033569336,38.0,30.3053131103516,0.0,5.0,94.8912811279297,265.070159912109,1.46000003814697,0.0,0.0,0.0,0.0,378.616516113281,18.1247482299805,0.0,0.279083609580994,1.0,39.1769905090332,0.375536799430847,0.0,0.0,-0.215917870402336,1.0,0.0,-0.372989594936371,0.0,0.908526837825775,0.0,0.0902719870209694,-0.0601180084049702,0.0,0.0347242802381516,0.0,3.0,-0.0830821320414543,0.0,1.0,0.0,9.0,2.82574987411499,2.0,0.0,0.0,90.7439270019531,90.1284255981445,9.0,6.19829940795898,152.13399887085,0.326332598924637,0.0,0.0,3.56001710891724,0.0,0.0,0.333333333333333,0.0,40.3573989868164,3.0,0.236424937844276,0.0
-InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,9.0,0.333333343267441,0.0,2.10257887840271,8.0,0.0,1.4622209072113,76.6008,2.32299995422363,12.4545564651489,0.0,0.506218373775482,1.0,0.0,1.0,0.0,2.0,0.474224448204041,6.48038959503174,2.32746315002441,0.0,0.0,0.0,0.157485395669937,6.0,0.0,2.0,5.0,0.0,34.9688529968262,1.87243902683258,10.5402278900146,1.86849462985992,6.0,-0.387899845838547,1.0,0.0,2.107017993927,0.0,0.444444447755814,60.17,175.720153808594,2.0,11.9943561553955,6.0,-329.381805419922,6.04577732086182,0.140242084860802,1.0,1.36266052722931,14.7507123947144,-24.8465671539307,0.382217705249786,20.0,0.0,9.3760290145874,0.0,9.22469139099121,1469.06005859375,6.75450992584229,102.0,4.35397911071777,4.782310962677,305.0,383.924255371094,0.0,8.45763683319092,3.61370658874512,719.653747558594,3.0,1.17203116416931,2.35476040840149,0.104657202959061,27.0,0.0,28.3665542602539,21.0866298675537,1.45804238319397,2.0,0.800000011920929,0.0,8.0,0.0,0.0,1.84972977638245,2.34794330596924,1.53229999542236,0.288675129413605,2.9161,0.0,0.0,1.0,98.3407974243164,0.0,0.258731633424759,0.0,0.0,4.0,0.0745356008410454,802.0,16.3718820861678,0.0,-184.336685180664,6.84,0.0559016987681389,-13.9052419662476,16.3718814849854,0.0,4.49632653061224,11.0,0.0600526407361031,6.84000015258789,48.8034057617188,4.0,0.0746473297476768,4.4963264465332,12.814884185791,7.06704139709473,46.3934478759766,0.0,0.0,5.32192802429199,0.375020027160645,0.0872043147683144,7.0,6.42242479324341,0.0,0.686014652252197,3.476322889328,30.3416557312012,1.28591251373291,2.07447123527527,25.1389274597168,0.0,0.0376786217093468,1.34212267398834,0.0,37.5021171569824,3.81979632377625,21.0,0.743900299072266,1.0,35.7742614746094,510.841003417969,1.5,4.62952470779419,0.38742607831955,32.7127952575684,1296.13427734375,0.5,2.93766689300537,6.47435474395752,0.112210899591446,1479.79638671875,1.0,1.41421353816986,2.32824087142944,3.04879641532898,0.912795662879944,2016.54553222656,0.288675129413605,3.0,0.0,4.0,1840.57885742188,42.0,0.636082768440247,60.1699981689453,102.0,96.7106704711914,0.0,5.0,208.2041015625,1753.09838867188,2.33999991416931,0.0,0.16666667163372,0.0,0.0,1049.03552246094,44.8030052185059,0.0,0.418490797281265,1.0,45.9331970214844,0.313985347747803,0.144337564706802,0.0,-0.232851639389992,1.0,0.0,-0.588555514812469,0.0,0.74714469909668,0.16666667163372,-0.0349109284579754,-0.044397059828043,0.249296993017197,0.091221734881401,0.0,3.0,-0.0585300773382187,3.0,1.0,0.0,21.0,0.712430119514465,4.0,1.0,0.0,214.861053466797,402.750183105469,21.0,11.8010149002075,277.625993728638,0.206901207566261,4.0,0.0,4.67070817947388,1.0,0.0,0.238095238095238,0.0,82.8514022827148,5.0,1.30345904827118,0.0
-InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,15.0,0.534522473812103,0.0,7.59643507003784,6.0,0.0,2.6198399066925,107.954,3.89199995994568,18.1958484649658,0.0,0.469095498323441,2.0,0.0,1.0,0.0,0.0,0.416567862033844,12.8288822174072,2.08051228523254,0.0,0.0,1.0,0.267452269792557,12.0,2.0,0.0,7.0,1.0,34.969856262207,2.40368151664734,10.3236637115479,2.63956999778748,12.0,-0.310028731822968,1.0,1.0,3.07159948348999,0.0,0.466666668653488,59.32,327.221649169922,3.0,11.8500003814697,12.0,-631.533569335938,4.57111835479736,0.278783351182938,1.0,1.36476194858551,20.3111896514893,-44.8833847045898,0.479098588228226,28.0,0.0,13.3237352371216,0.0,12.496955871582,1645.06005859375,9.39123249053955,146.0,12.9015808105469,7.76993560791016,680.0,374.909027099609,0.0,18.8104515075684,6.08528327941895,723.569519042969,0.0,1.51637172698975,3.56999564170837,0.0878728181123734,39.0,0.0,27.0609321594238,23.5971736907959,2.44967555999756,3.0,0.875,0.0,14.0,0.0,0.0,1.80074167251587,11.8122816085815,3.4368999004364,0.16666667163372,6.17798,0.0,1.0,2.0,229.752365112305,2.0,0.213089123368263,0.0,0.16666667163372,2.0,0.096225045621395,2244.0,22.68,0.512891709804535,-443.419067382812,9.87128177393186,0.407229274511337,-31.5140018463135,22.6800003051758,0.0,5.3890306122449,12.0,0.580476403236389,9.87128162384033,102.910339355469,9.0,0.635506510734558,5.79561042785645,16.9452991485596,9.54046726226807,59.2550659179688,0.0,0.0,5.80735492706299,0.207082703709602,0.146568641066551,13.0,8.22262954711914,0.0,0.533959031105042,5.04648208618164,46.1089019775391,1.03053402900696,3.29991459846497,35.7301216125488,2.0,0.0336079522967339,2.28256034851074,1.0,55.2136192321777,4.28947687149048,30.0,1.07736527919769,0.0,47.2761383056641,599.220336914062,0.5,6.53918361663818,0.520017266273499,52.6226997375488,1811.08508300781,0.0,2.62408518791199,8.57184410095215,0.138510793447495,2114.01782226562,0.0,0.0,2.51029205322266,3.7276782989502,0.853431344032288,2695.203125,0.16666667163372,2.0,0.0,4.0,2598.23974609375,47.0,0.365450888872147,59.3199996948242,146.0,170.364334106445,0.0,4.0,47.687370300293,2520.44677734375,3.22000002861023,0.200000002980232,0.136082768440247,0.16666667163372,0.0,1355.10302734375,74.8769760131836,0.547409534454346,0.558789670467377,0.0,68.4805603027344,0.466040968894958,0.496193736791611,0.0,-0.271676242351532,0.0,0.0,-0.899452984333038,1.0,0.748913764953613,1.11689782142639,-0.000114276852400508,-0.0639245510101318,1.35620033740997,0.0854881331324577,0.0,2.0,-0.148586750030518,3.0,0.0,0.0,30.0,0.130679339170456,3.0,0.0,0.0,263.235137939453,508.040374755859,30.0,16.5683002471924,397.151989936829,0.160559579730034,2.0,0.0,3.76804542541504,2.0,0.0,0.233333333333333,0.0,118.437103271484,7.0,1.59892046451569,0.0
-InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,10.0,0.333333343267441,0.0,2.38110160827637,8.0,0.0,0.0,79.918,2.2590000629425,16.7558574676514,0.0,0.479207664728165,0.0,,0.0,0.0,1.0,0.335444241762161,13.0311288833618,1.08234167098999,0.0,0.0,1.0,0.324238181114197,6.0,0.0,2.0,5.0,0.0,31.9730739593506,4.74324178695679,11.3380661010742,4.57761096954346,6.0,-0.347426176071167,0.0,1.0,2.79526042938232,0.0,0.5,133.44,138.042114257812,0.0,11.9885759353638,5.0,-239.383590698242,5.3509521484375,0.333279371261597,0.0,1.35733711719513,13.8804693222046,-20.5627517700195,0.542685151100159,19.0,0.0,9.09346580505371,,7.96138000488281,814.090026855469,7.12082433700562,96.0,4.11402320861816,4.87221908569336,306.0,431.134918212891,0.0,6.5518536567688,3.68945693969727,747.645935058594,2.0,0.0,2.57483100891113,0.0630736500024796,30.0,,27.094898223877,27.6056613922119,1.72535836696625,2.0,1.0,,9.0,0.0,0.0,2.45992827415466,0.72948682308197,0.854099988937378,0.335410207509995,2.6501,,0.0,2.0,78.5704040527344,1.0,0.0501469224691391,0.0,0.0,0.0,0.0,728.0,15.39,0.0,-136.251647949219,6.63520408163265,0.0,-11.7038459777832,15.3900003433228,,3.55555555555556,11.0,0.0417532026767731,6.63520431518555,63.3549346923828,4.0,0.0595027692615986,3.55555558204651,12.9795970916748,9.6092185974121,42.071102142334,0.0,0.0,5.24792766571045,0.15922050178051,0.111309722065926,11.0,10.0795593261719,0.0,0.757470667362213,8.13727188110352,40.3092918395996,1.31355595588684,4.12775993347168,40.5249900817871,1.0,0.0485010109841824,2.71691417694092,0.0,54.220458984375,3.80316400527954,20.0,1.82020795345306,0.0,48.3471717834473,505.822113037109,0.25,4.96548461914062,1.13288271427155,37.1948661804199,1307.13879394531,1.0,1.31000518798828,5.25096607208252,0.144377589225769,1506.0458984375,1.0,1.41421353816986,1.58864283561707,0.863054394721985,0.888690292835236,2035.63879394531,0.176776692271233,0.0,0.0,7.0,2011.57348632812,33.0,0.242833852767944,130.029998779297,96.0,104.854804992676,,8.0,293.092803955078,1496.37646484375,1.57000005245209,0.5,0.0,0.0,0.0,987.029541015625,51.3569831848145,0.0,0.504751443862915,0.0,48.1684150695801,0.242529317736626,0.0,0.0,-0.357576221227646,0.0,0.0,-0.420578449964523,0.0,0.766881823539734,0.138888895511627,0.293909937143326,-0.0361271612346172,0.280444771051407,-0.354140281677246,0.0,2.0,0.258502542972565,0.0,0.0,,20.0,0.599343419075012,6.0,1.0,0.0,245.392105102539,425.542907714844,20.0,15.7125091552734,305.235999107361,0.18721716105938,0.0,0.0,2.66787624359131,,0.0,0.25,0.0,84.1751022338867,5.0,1.05685317516327,0.0
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,7.0,0.0,0.0,0.908560276031494,14.0,0.0,0.0,64.777,2.88199996948242,12.7345390319824,0.0,0.44466033577919,0.0,0.0,0.0,0.0,3.0,0.534626483917236,7.10735321044922,7.09891128540039,0.0,0.0,0.0,0.261192947626114,0.0,2.0,0.0,7.0,0.0,31.9720726013184,0.913992822170258,10.6743192672729,1.32603025436401,0.0,-0.267503768205643,0.0,1.0,1.81865477561951,0.0,0.428571432828903,45.61,110.993209838867,2.0,11.8900003433228,0.0,-104.671089172363,6.00627517700195,0.168587207794189,0.0,1.38633692264557,11.13782787323,-12.0646867752075,0.407050162553787,14.0,0.0,6.46843290328979,0.0,5.78513669967651,1114.03002929688,3.09706258773804,58.0,0.94494080543518,2.46288251876831,142.0,428.778778076172,0.0,3.91332173347473,1.68591642379761,404.355743408203,0.0,0.0,0.793148458003998,0.0771135538816452,15.0,0.0,30.3617610931396,12.3966598510742,0.272165536880493,0.0,0.75,0.0,6.0,0.0,0.0,1.04010343551636,3.98361682891846,1.99590003490448,0.0,3.4735,0.0,0.0,0.0,59.9110260009766,0.0,0.0559016987681389,0.0,0.0,8.0,0.0,326.0,14.0,0.0,-56.4985237121582,7.3125,0.0,-6.51217985153198,14.0,1.0,7.04,0.0,0.0,7.3125,29.7142887115479,0.0,0.0,7.03999996185303,10.8562278747559,6.37158870697021,39.4982376098633,0.0,0.0,4.80735492706299,0.364770174026489,0.0550497025251389,3.0,5.60686302185059,0.0,0.794370174407959,2.49090623855591,21.2622108459473,0.749123215675354,1.89851129055023,17.1702175140381,1.0,0.0229664761573076,1.3264023065567,0.0,23.2254848480225,1.44837236404419,13.0,0.772484064102173,0.0,20.1667728424072,510.057678222656,1.95206499099731,2.0526397228241,0.31622776389122,21.5020313262939,906.892700195312,0.0,4.31086349487305,2.8844633102417,0.276919722557068,948.465698242188,1.0,0.0,1.21886551380157,4.93842363357544,0.9449502825737,1109.357421875,0.0,0.0,0.0,3.0,1069.05310058594,37.0,0.117851130664349,45.6100006103516,58.0,89.7113800048828,0.0,3.0,317.785552978516,1058.50415039062,2.33999991416931,0.0,0.0,0.0,0.0,509.026824951172,44.5559883117676,0.0,0.208113744854927,0.0,24.4613456726074,0.20562981069088,0.0,0.0,-0.177168428897858,0.0,0.0,-0.193917244672775,0.0,0.725658714771271,0.0,0.144861578941345,-0.0223514512181282,0.0,-0.0708579793572426,0.0,5.0,-0.00427625421434641,4.0,0.0,0.0,13.0,1.14955520629883,2.0,0.0,0.0,231.442764282227,218.259902954102,13.0,6.69136953353882,194.193997383118,0.283583015203476,3.0,0.0,4.64518022537231,0.0,0.0,0.538461538461538,0.0,63.1865997314453,7.0,0.982005536556244,0.0
-InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,8.0,0.5,0.0,15.1628198623657,4.0,1.0,2.9691801071167,85.1307,3.79699993133545,13.6716756820679,0.0,0.436413884162903,5.0,0.0,1.0,0.0,3.0,0.365044683218002,7.08687353134155,2.32586574554443,0.0,0.0,3.0,0.43393662571907,6.0,1.0,0.0,7.0,0.0,31.9725723266602,1.70890617370605,12.3979806900024,2.67664432525635,6.0,-0.315378755331039,0.0,1.0,3.63026452064514,0.0,0.5,76.85,336.091827392578,2.0,11.9985389709473,2.0,-775.813354492188,3.98278117179871,0.138771325349808,1.0,1.27524411678314,19.6459007263184,-64.3029861450195,0.473785579204559,26.0,0.0,12.0736045837402,0.0,11.9942655563354,1286.09997558594,8.43130302429199,134.0,1.02598559856415,7.12264728546143,346.0,383.188690185547,0.0,7.61990022659302,6.00067853927612,884.52880859375,0.0,0.646330416202545,4.83287715911865,0.128770127892494,43.0,0.0,32.3935203552246,34.8923721313477,3.38229084014893,5.0,1.0,0.0,7.0,0.0,5.0,1.09606504440308,7.99701833724976,2.82789993286133,0.0134987309575081,3.9521,0.0,0.0,1.0,241.74430847168,2.0,0.152135610580444,0.0,0.0,6.0,0.00301840808242559,1409.0,22.2908093278464,0.0,-558.027404785156,9.0,0.136930644512177,-46.2518882751465,22.2908096313477,1.0,5.09342560553633,6.0,0.0824407413601875,9.0,215.337097167969,0.0,0.107379287481308,5.09342575073242,15.1015119552612,8.74050235748291,48.9844818115234,0.0,0.0,5.70043992996216,0.352868109941483,0.299378454685211,11.0,7.08116912841797,0.0,0.532738864421844,4.59855556488037,41.9068870544434,1.22974109649658,3.59945678710938,34.9095115661621,2.0,0.0485101044178009,2.37747883796692,0.0,56.8059005737305,5.07971811294556,27.0,1.67750775814056,0.0,55.9631538391113,503.943420410156,0.650697648525238,8.1603889465332,1.01265168190002,73.9738082885742,1711.43823242188,0.25,1.71158242225647,13.446964263916,0.187957257032394,2057.220703125,0.0,0.0,3.12221479415894,6.76752805709839,0.700621545314789,2993.30590820312,0.288675129413605,0.474957138299942,0.0,5.0,3255.21704101562,43.0,0.799125611782074,,134.0,129.020706176758,0.0,5.0,47.096866607666,3564.81762695312,2.11999988555908,0.0,0.117851130664349,0.0,0.0,1660.34216308594,55.1588516235352,0.0,0.971291303634644,0.0,99.1953582763672,0.467261135578156,0.144337564706802,0.0,-0.551568448543549,0.0,0.0,-1.07859635353088,0.0,0.743846356868744,0.128694251179695,-0.0241425950080156,-0.0893990397453308,0.229547947645187,0.236136689782143,0.0,3.0,-0.121181078255177,2.0,0.0,0.0,27.0,5.55043125152588,4.0,2.0,1.0,275.620178222656,636.224304199219,27.0,25.0974044799805,379.24499130249,0.136571735143661,3.0,0.0,4.82429790496826,0.0,0.0,0.259259259259259,0.0,89.127700805664,7.0,1.76050341129303,0.0
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,6.0,0.0,0.0,1.5,3.0,0.0,0.0,52.908,-0.0240000002086163,7.53909492492676,0.0,0.48229056596756,0.0,0.0,0.0,0.0,0.0,0.332940936088562,3.76058316230774,7.39241361618042,0.0,0.0,0.0,,6.0,0.0,0.0,3.0,0.0,,0.535280406475067,,0.532125055789948,6.0,,0.0,6.0,0.580078661441803,0.0,0.333333343267441,137.46,314.245849609375,0.0,,6.0,-239.458038330078,,0.124108225107193,0.0,1.29762136936188,11.5854215621948,-35.5070724487305,0.482389807701111,15.0,0.0,6.9135913848877,0.0,6.71939659118652,114.089996337891,4.6449236869812,72.0,1.5,3.08827424049377,147.0,156.666152954102,0.75,6.2402515411377,2.83909130096436,119.380958557129,0.0,0.0,1.94140303134918,0.00241529173217714,21.0,0.0,7.04762077331543,10.7970561981201,0.856304705142975,3.0,0.5,0.0,5.0,3.0,0.0,0.335410207509995,1.27938723564148,-1.1311000585556,0.0,2.9808,0.0,0.0,0.0,147.982131958008,0.0,0.0372678004205227,0.0,0.0,0.0,0.0,354.0,13.0666666666667,0.0,-112.763656616211,5.36507936507936,0.0,-16.7207050323486,13.0666666030884,0.0,3.5,6.0,0.0240562614053488,5.36507940292358,0.0,3.0,0.0322748608887196,3.5,7.02318143844604,3.49831628799438,20.6723785400391,0.0,0.0,4.90689039230347,0.498773723840714,0.0,15.0,2.47893881797791,0.0,0.332686692476273,1.51975381374359,20.7267780303955,0.253510117530823,0.89577466249466,18.8193511962891,0.0,0.0229279696941376,0.58013653755188,0.0,26.3130702972412,2.99156379699707,15.0,0.238571837544441,0.0,25.9822158813477,470.911987304688,0.0,2.87944531440735,0.0935294553637505,23.5636234283447,534.051452636719,0.0,0.0,4.55764055252075,0.171776577830315,616.97412109375,0.0,0.0,1.5,0.0,1.0,825.737976074219,0.0,0.0,0.0,6.0,776.669311523438,18.0,0.5,102.419998168945,72.0,22.0744686126709,0.0,0.0,-157.579681396484,573.351501464844,1.12999999523163,0.0,0.0,0.0,0.0,358.838989257812,14.2778797149658,0.0,0.178043529391289,0.0,46.304126739502,0.667313277721405,0.0,0.0,0.0247188322246075,0.0,3.0,-0.50849848985672,0.0,0.491890698671341,0.0680413842201233,0.0253361593931913,-0.0754006505012512,0.117851130664349,-0.00217214855365455,0.0,0.0,-0.204676657915115,0.0,0.0,0.0,15.0,1.1560583114624,0.0,0.0,0.0,73.7759704589844,56.2179222106934,15.0,5.08446311950684,210.080995559692,0.166287913918495,0.0,0.0,3.76030254364014,0.0,0.0,0.2,0.0,22.3526000976562,3.0,0.0182091146707535,3.1143274307251
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,6.0,1.5,0.0,0.0,11.0,0.0,0.0,42.4985,1.20700001716614,8.67974090576172,0.0,0.477007985115051,2.0,0.0,0.0,0.0,0.0,0.334937065839767,4.98613500595093,3.13664197921753,0.0,0.0,0.0,0.457887351512909,0.0,0.0,0.0,4.0,0.0,34.970157623291,0.504617691040039,8.39773941040039,0.386088639497757,0.0,-0.287472993135452,0.0,1.0,0.272350877523422,0.0,0.5,54.57,210.085037231445,0.0,11.9985990524292,0.0,-264.473358154297,3.13474416732788,0.180842518806458,0.0,1.25241148471832,8.90577697753906,-32.033203125,0.440466374158859,11.0,0.0,5.03782272338867,0.0,4.45028877258301,179.070007324219,3.03234791755676,46.0,0.0,1.24069023132324,94.0,232.563232421875,0.0,1.0,0.901047587394714,292.770874023438,0.0,0.0,0.40824830532074,0.0778584852814674,12.0,0.0,22.6784496307373,18.4341163635254,0.0,0.0,1.0,0.0,5.0,0.0,0.0,0.553819298744202,1.06750226020813,1.03320002555847,0.0186432246118784,2.6804,0.0,0.0,3.0,92.993782043457,2.0,0.0,0.0,0.0,0.0,0.0,168.0,11.0,0.0,-117.06867980957,4.79289940828402,0.0,-14.1794424057007,11.0,0.0,4.44444444444444,0.0,0.0,4.79289960861206,66.2688827514648,0.0,0.0,4.44444465637207,7.6492862701416,3.57076072692871,22.9055519104004,0.0,0.0,4.45943164825439,0.34768483042717,0.149710029363632,7.0,2.79270768165588,0.0,0.525390565395355,1.21125984191895,35.1737976074219,0.661407470703125,0.517270445823669,24.6407566070557,1.0,0.0416450649499893,0.284269422292709,0.0,34.3316535949707,2.12078189849854,10.0,0.146458253264427,0.0,22.4316387176514,376.37939453125,0.25,1.92951393127441,0.0,22.2203903198242,341.682891845703,0.0,0.5,1.3216780424118,0.363705605268478,340.519897460938,0.0,0.0,1.33502495288849,0.400000005960464,0.85029000043869,375.244720458984,0.176776692271233,0.0,0.0,4.0,310.168304443359,18.0,0.0,54.5699996948242,46.0,39.304759979248,1.0,4.0,22.4781932830811,243.106704711914,1.12999999523163,1.5,0.0,0.0,0.0,557.244201660156,20.4562301635742,0.0,0.62253075838089,0.0,50.4673194885254,0.474609404802322,0.0,0.0,-0.606948912143707,0.0,0.0,-0.597479701042175,1.0,0.729863286018372,0.0,0.545852959156036,-0.0723671689629555,0.0,-0.253500878810883,0.0,2.0,-0.153742998838425,0.0,0.0,0.0,10.0,0.320574879646301,4.0,0.0,0.0,102.943717956543,129.594512939453,10.0,8.15983009338379,213.919996261597,0.227560520172119,2.0,0.0,3.01781415939331,2.0,0.0,0.4,0.0,42.2757987976074,4.0,0.675791501998901,0.0
-InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,16.0,0.0,0.0,2.6993362903595,7.0,3.0,2.83667850494385,120.2498,10.9490003585815,29.1240825653076,0.0,0.369795143604279,6.0,0.0,2.0,0.0,0.0,0.461395382881165,18.3351631164551,0.651797473430634,0.0,0.0,4.0,,12.0,0.0,1.0,8.0,0.0,,1.99808990955353,,1.90088188648224,12.0,,0.0,0.0,1.75991356372833,0.0,0.5,48.78,483.922302246094,0.0,,13.0,-1234.484375,,0.2221649736166,0.0,1.29742765426636,25.692024230957,-57.9416961669922,0.466237127780914,35.0,0.0,16.3164291381836,0.0,16.8730144500732,2174.10009765625,11.5512113571167,182.0,18.7284889221191,8.2292594909668,923.0,462.024932861328,0.0,20.1678562164307,6.67625570297241,1178.62426757812,1.0,6.42616891860962,4.8347601890564,0.0540835149586201,50.0,0.0,33.4753456115723,32.6280136108398,2.99500036239624,4.0,1.0,0.0,15.0,0.0,6.0,1.96494150161743,9.34219264984131,3.05649995803833,0.276997476816177,6.14620000000001,0.0,0.0,0.0,457.764953613281,2.0,0.0714285746216774,2.0,0.0,4.0,0.00899915397167206,4426.0,29.554419284149,0.0,-1167.75708007812,12.6975308641975,0.0,-54.8097839355469,29.5544185638428,0.0,10.0017236426314,12.0,0.0835064053535461,12.69753074646,48.4658737182617,8.0,0.12972991168499,10.0017232894897,19.0046310424805,10.6457033157349,65.7446517944336,0.0,0.0,6.12928295135498,0.31636318564415,0.0512352809309959,25.0,8.73727607727051,0.0,0.488425701856613,5.05960083007812,45.4522171020508,1.24597251415253,2.97998738288879,41.8478088378906,2.0,0.0344924256205559,2.0638587474823,0.0,68.5800476074219,6.66292095184326,37.0,1.10510015487671,0.0,59.6956214904785,897.481323242188,0.5,7.65622472763062,0.522680282592773,48.4770889282227,2024.63159179688,2.94168281555176,3.41147565841675,8.3704481124878,0.163326501846313,2300.72583007812,0.0,0.0,5.04432916641235,1.35937869548798,0.948764741420746,3067.30712890625,0.82735025882721,1.03291809558868,0.0,4.0,2934.60424804688,56.0,0.866025388240814,,182.0,507.550750732422,0.0,4.0,-21.8973598480225,2450.2490234375,3.10999989509583,0.0,0.288675129413605,0.0,0.0,2413.10864257812,212.329559326172,0.0,0.735583603382111,2.0,90.569709777832,0.511574327945709,0.0,0.225138455629349,-0.513915777206421,2.0,0.0,-1.30502450466156,6.0,0.815323829650879,0.238835453987122,0.177283003926277,-0.0612525679171085,0.396553069353104,0.0135939018800855,0.0,2.0,-0.0489122979342937,2.0,0.0,0.0,37.0,2.42438006401062,4.0,1.0,0.0,437.051208496094,1114.91638183594,37.0,30.8643798828125,470.290987014771,0.0881693810224533,5.0,0.0,9.21378803253174,0.0,0.0,0.216216216216216,0.0,74.0213012695312,8.0,1.57513272762299,0.0
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,1.0,0.0,0.0,0.0,0.0,0.0,0.0,27.68,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,,,0.0,0.0,0.0,0.100040391087532,0.0,0.0,0.0,0.0,0.0,31.073802947998,0.0,0.100040391087532,0.0,0.0,-0.100000001490116,0.0,0.0,0.0,0.0,0.0,54.36,,0.0,30.8737621307373,0.0,,-0.100000001490116,,0.0,,2.30940103530884,,,4.0,0.0,2.0,0.0,2.30940103530884,24.0400009155273,1.33333337306976,36.0,0.0,0.0,12.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.960000038147,10.1531448364258,-3.18639993667603,0.0,3.4448,0.0,0.0,0.0,,0.0,0.0,0.0,7.24486017227173,0.0,0.0,6.0,1.0,48.5999984741211,,0.0833333333333333,0.0,,1.0,0.0,0.00694444444444444,0.0,0.0,0.0833333358168602,,0.0,0.0,0.015625,5.36656332015991,10.8000001907349,14.5200004577637,0.0,0.0,3.0,,,0.0,28.9794406890869,0.0,,38.8800010681152,26.601655960083,,0.0,39.9024810791016,0.0,,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.444444447755814,0.0,,0.0,0.0,0.0,0.0,4.0,0.0,4.0,0.0,,36.0,,0.0,0.0,,0.0,1.01999998092651,0.0,0.0,0.577350258827209,0.0,,,1.66666662693024,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,,0.0,3.0,0.0,,,6.0,,123.896003723145,,0.0,0.0,,0.0,0.0,0.0,0.0,27.3439998626709,0.0,,0.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.0,0.0,0.0,0.0,5.0,0.0,0.0,25.713,2.09899997711182,3.40789270401001,0.0,0.434697031974792,2.0,0.0,0.0,0.0,1.0,0.249254256486893,2.37837719917297,36.1017227172852,0.0,0.0,0.0,0.087548516690731,0.0,0.0,0.0,1.0,0.0,34.9701538085938,0.0,7.11486625671387,0.0,0.0,-0.1925930082798,0.0,0.0,0.0,0.0,0.5,0.0,187.053497314453,0.0,11.9986352920532,1.0,-66.3063125610352,5.25948715209961,0.273426949977875,0.0,1.18125581741333,4.12132024765015,-25.7713184356689,0.497304528951645,5.0,0.0,2.41421365737915,0.0,1.35355341434479,44.0200004577637,0.70710676908493,14.0,2.38110160827637,0.353553384542465,24.0,191.571792602539,0.0,0.0,0.0,67.9079513549805,0.0,0.0,0.0,0.0819505006074905,2.0,0.0,5.21282815933228,11.0786876678467,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,2.30493116378784,1.51820003986359,0.0,1.9777,0.0,0.0,0.0,70.8231887817383,1.0,0.0,0.0,0.0,1.0,0.0,20.0,5.0,0.0,-25.1052474975586,4.0,0.0,-9.7576732635498,5.0,0.0,4.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,4.12959432601929,2.19801902770996,12.3071718215942,0.0,0.0,3.32192802429199,0.220146894454956,0.0,2.0,1.0765768289566,0.0,0.50596672296524,0.534522473812103,20.4255065917969,0.179353967308998,0.303045749664307,7.90347480773926,0.0,0.0292602945119143,0.0,0.0,6.90347480773926,0.0,4.0,0.0,0.0,5.90347480773926,378.625305175781,0.0,0.0,0.0,8.71275329589844,206.063125610352,0.0,0.0,0.0,0.231378927826881,174.897933959961,0.0,0.0,0.0,0.0,1.0,125.042137145996,0.0,0.0,0.0,0.0,74.689338684082,9.0,0.0,0.0,14.0,6.56432390213013,0.0,0.0,4.51829767227173,28.1061096191406,1.57000005245209,0.0,0.0,0.0,0.0,134.214263916016,2.65810132026672,0.0,0.0772592276334763,0.0,36.8500061035156,0.49403327703476,0.0,0.0,-0.0332078598439693,0.0,0.0,-0.175123825669289,2.0,0.922166585922241,0.0,0.0113530382514,-0.0680654942989349,0.0,-0.0365978591144085,0.0,0.0,0.0198230687528849,0.0,0.0,0.0,4.0,11.6038112640381,0.0,0.0,0.0,72.5339279174805,25.7116680145264,4.0,4.19467163085938,106.938997268677,0.476484477519989,3.0,0.0,0.750237047672272,2.0,0.0,0.25,0.0,25.2765998840332,1.0,0.279278516769409,0.0
-InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,23.0,4.11645174026489,0.0,0.0,4.0,1.0,7.49320316314697,236.2074,2.40199995040894,,0.0,,0.0,0.0,2.0,0.0,6.0,,,,1.0,0.0,3.0,0.272026360034943,0.0,5.0,0.0,8.0,0.0,16.0083618164062,6.3322696685791,12.167293548584,9.326904296875,0.0,-0.386137217283249,0.0,1.0,11.4996032714844,0.0,0.47826087474823,182.42,,18.0,11.9965934753418,7.0,,4.83917951583862,,18.0,,46.2496185302734,,,64.0,0.0,30.3532676696777,0.0,29.1637535095215,16417.150390625,24.4122524261475,350.0,13.1667699813843,20.983907699585,2548.0,,0.0,45.442325592041,17.2460155487061,,3.0,5.5802435874939,12.1809005737305,,123.0,0.0,101.242111206055,,9.43714332580566,0.0,0.916666686534882,0.0,22.0,0.0,0.0,3.23596811294556,0.00116281001828611,-0.0340999998152256,0.071288488805294,5.9714,0.0,0.0,10.0,,2.0,0.592726051807404,0.0,0.0,12.0,0.0347569063305855,18992.0,51.84,0.0,,21.9657142857143,0.0416666679084301,,51.8400001525879,0.0,11.4667709912465,0.0,0.239431649446487,21.9657135009766,,0.0,0.504789769649506,11.4667711257935,39.455982208252,23.2689037322998,147.243896484375,0.0,0.0,7.0,,,4.0,19.4905586242676,0.0,,14.2921676635742,75.2025527954102,,10.8400774002075,78.3025741577148,5.0,,7.5932936668396,0.0,121.437301635742,13.4904747009277,70.0,4.62508964538574,3.0,143.1455078125,,4.87547540664673,22.9466209411621,3.17408180236816,151.914642333984,4942.9794921875,0.0,15.8393592834473,34.0477447509766,,5924.15966796875,0.0,0.0,5.96148014068604,29.6177463531494,,8713.416015625,0.221225038170815,2.35694646835327,0.0,15.0,9852.1748046875,137.0,1.60626041889191,,350.0,,0.0,15.0,,9957.6630859375,5.19999980926514,6.05961799621582,0.126679942011833,0.0,0.0,,,0.0,2.11632251739502,3.0,,,0.0833333358168602,0.16666667163372,-1.07766318321228,3.0,0.0,,7.0,,0.506729900836945,-0.0454118326306343,,1.31107461452484,-0.134347945451736,0.0,11.0,0.215791299939156,4.0,3.0,0.0,70.0,,15.0,6.0,0.0,,,70.0,,826.531978607178,,0.0,0.0,,0.0,0.0,0.114285714285714,0.0,229.431701660156,8.0,,0.607379555702209
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,6.0,0.0,0.0,3.53277564048767,2.0,0.0,0.0,57.645,3.10800004005432,8.06424999237061,0.0,0.45635199546814,0.0,0.0,0.0,0.0,0.0,0.307329624891281,4.49616861343384,7.18478012084961,0.0,0.0,1.0,,6.0,0.0,0.0,3.0,0.0,,0.878476858139038,,0.983613908290863,6.0,,0.0,6.0,1.05387628078461,0.0,0.333333343267441,137.46,289.900207519531,0.0,,5.0,-230.784973144531,,0.16815747320652,0.0,1.23158371448517,12.4556655883789,-33.7856712341309,0.467902064323425,16.0,0.0,7.34111166000366,0.0,7.15036106109619,201.089996337891,5.15594100952148,78.0,0.5,3.84511208534241,158.0,105.852233886719,0.75,5.11154460906982,2.87405204772949,84.2672882080078,0.0,0.0,2.1725332736969,0.0291384141892195,25.0,0.0,9.23403453826904,5.33797597885132,0.786863386631012,4.0,0.5,0.0,5.0,3.0,0.0,0.440438449382782,2.58309173583984,1.60720002651215,0.0,3.2892,0.0,0.0,0.0,114.728706359863,0.0,0.0984888970851898,0.0,0.0,1.0,0.0,408.0,14.0625,0.0,-91.3337097167969,5.55765595463138,0.0,-13.3707618713379,14.0625,0.0,3.25,6.0,0.020833333954215,5.55765581130981,0.0,2.0,0.0487841814756393,3.25,7.94583129882812,3.92096614837646,23.7659645080566,0.0,0.0,5.0,0.413318306207657,0.0,15.0,2.88035082817078,0.0,0.267470836639404,1.94183719158173,21.7267780303955,0.212929308414459,1.15422284603119,19.8193511962891,0.0,0.0134881697595119,0.676073610782623,0.0,28.3130702972412,3.47864675521851,16.0,0.311330437660217,0.0,30.3145866394043,395.75244140625,0.0,4.55761384963989,0.101455949246883,29.8919906616211,641.642272949219,0.0,0.666666686534882,6.33161878585815,0.168065756559372,749.442321777344,0.0,0.0,1.63128232955933,2.0,1.0,1039.01818847656,0.0,0.0,0.0,6.0,1047.21899414062,21.0,0.595967054367065,102.419998168945,78.0,28.4116020202637,0.0,0.0,-184.047958374023,778.664245605469,1.24000000953674,0.0,0.0,0.0,0.0,315.05224609375,16.82590675354,0.0,0.17491489648819,0.0,39.123649597168,0.732529163360596,0.0,0.0,0.0169459618628025,0.0,3.0,-0.583154916763306,0.0,0.494092851877213,0.0555555559694767,0.0294029656797647,-0.0853707268834114,0.151780605316162,0.0129863806068897,0.0,1.0,-0.214661285281181,0.0,0.0,0.0,16.0,0.539115011692047,0.0,0.0,0.0,41.8912773132324,33.3489837646484,16.0,2.1125168800354,222.091995239258,0.159170120954514,0.0,0.0,3.33310198783875,0.0,0.0,0.1875,0.0,84.3436965942383,3.0,0.234979450702667,3.1143274307251
-InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,13.0,0.400000005960464,0.0,6.38240623474121,8.0,1.0,0.0,92.408,3.06900000572205,15.3081846237183,0.0,0.561595678329468,0.0,0.0,0.0,0.0,7.0,0.473394006490707,9.45041847229004,5.85700654983521,0.0,0.0,0.0,0.232351198792458,0.0,2.0,0.0,9.0,0.0,31.9720726013184,1.66449368000031,10.833701133728,2.72431468963623,0.0,-0.381147384643555,0.0,2.0,2.91651368141174,0.0,0.461538463830948,81.03,146.935882568359,3.0,11.9884510040283,3.0,-220.101196289062,4.86344242095947,0.213008135557175,6.0,1.47971415519714,16.5351696014404,-29.8580169677734,0.444724440574646,22.0,0.0,10.527606010437,0.0,8.68988037109375,2139.05004882812,6.37381029129028,100.0,4.64519691467285,5.69061088562012,412.0,446.038970947266,0.0,13.5262975692749,3.64927268028259,668.139770507812,0.0,0.0,2.85413098335266,0.0852654278278351,31.0,0.0,37.8150024414062,13.7886629104614,1.51284730434418,0.0,0.857142865657806,0.0,12.0,0.0,0.0,1.03424668312073,0.0331604108214378,0.182099997997284,0.0,3.8751,0.0,0.0,1.0,87.1292877197266,0.0,0.0644884407520294,0.0,0.0,6.0,0.0,1139.0,20.0454545454545,0.0,-130.51448059082,10.7142857142857,0.0,-17.7050533294678,20.0454540252686,1.0,6.57439446366782,0.0,0.0416666679084301,10.7142858505249,79.1712417602539,0.0,0.0843168050050735,6.57439422607422,15.078501701355,9.43458557128906,55.6629981994629,0.0,0.0,5.45943164825439,0.297390401363373,0.13351534307003,3.0,7.60739374160767,0.0,0.752205550670624,4.98520183563232,30.8111476898193,1.12675905227661,4.0403413772583,27.0554981231689,3.0,0.0232533682137728,2.33313965797424,0.0,35.5004615783691,2.50548505783081,22.0,1.68657195568085,0.0,35.9912605285645,513.803588867188,0.677962005138397,4.83079957962036,0.936723589897156,42.7083549499512,1480.32507324219,0.0,5.45093011856079,6.02659177780151,0.0994701981544495,1640.74975585938,0.0,0.0,1.24198162555695,4.58241033554077,0.866484642028809,2102.47412109375,0.0,0.0,0.0,5.0,2225.64282226562,51.0,0.212690398097038,81.0299987792969,100.0,132.764999389648,0.0,5.0,299.103088378906,2153.13891601562,2.77999997138977,0.0,0.0,0.0,0.0,888.241027832031,61.300537109375,0.0,0.404798656702042,0.0,43.6466789245605,0.247794464230537,0.0,0.0,-0.0324551537632942,0.0,0.0,-0.371181339025497,0.0,0.767316102981567,0.0555555559694767,-0.121960677206516,-0.0503529235720634,0.182469829916954,-0.177381709218025,0.0,4.0,0.0492611974477768,3.0,0.0,0.0,22.0,0.0563076660037041,2.0,0.0,0.0,264.489898681641,396.190093994141,22.0,8.17633056640625,298.257994651794,0.198898956179619,4.0,0.0,4.55250692367554,0.0,0.0,0.409090909090909,0.0,89.3193969726562,9.0,1.30525887012482,0.25
-InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,15.0,0.40824830532074,0.0,1.57367265224457,22.0,0.0,0.508132755756378,92.845,5.90500020980835,18.6107482910156,0.0,0.432567834854126,0.0,0.0,1.0,0.0,4.0,0.368787974119186,12.0934782028198,1.6608053445816,2.0,0.0,1.0,0.286498785018921,0.0,2.0,0.0,11.0,0.0,15.9969291687012,1.66695773601532,9.14653301239014,1.53779053688049,0.0,-0.378050208091736,0.0,1.0,0.939179301261902,0.0,0.466666668653488,35.53,132.076461791992,2.0,11.8900003433228,3.0,-209.731735229492,4.62650585174561,0.237358659505844,5.0,1.28620338439941,17.1733627319336,-18.6662712097168,0.484847605228424,22.0,0.0,10.1587028503418,0.0,9.52166557312012,2563.03002929688,5.57994174957275,96.0,7.21301317214966,3.77066683769226,486.0,591.790893554688,0.0,7.7428503036499,1.82325112819672,939.738464355469,0.0,1.84445309638977,1.63641583919525,0.0722007304430008,24.0,0.0,41.9590377807617,19.657808303833,0.734201729297638,0.0,0.875,0.0,14.0,0.0,0.0,1.58550930023193,4.82988548278809,2.19770002365112,0.144337564706802,5.062,0.0,0.0,2.0,95.6058349609375,1.0,0.0,0.0,0.0,6.0,0.0,1414.0,22.0,0.0,-151.817947387695,11.522633744856,0.0,-13.5119047164917,22.0,0.0,13.1944444444444,0.0,0.0,11.5226335525513,55.3417472839355,0.0,0.0,13.1944446563721,15.439923286438,8.26603126525879,58.516960144043,0.0,0.0,5.45943164825439,0.277987718582153,0.0764528885483742,7.0,6.97328424453735,0.0,0.817540526390076,3.64492082595825,24.3234062194824,1.29821920394897,2.08273434638977,22.6604595184326,2.0,0.0271566454321146,1.06205248832703,0.0,30.0991134643555,2.8051815032959,21.0,0.934358060359955,0.0,25.3283672332764,668.525573730469,2.83274626731873,3.30327105522156,0.353515654802322,25.3246440887451,1209.50207519531,0.0,9.20641326904297,2.23771119117737,0.180373340845108,1262.01391601562,0.0,0.0,2.48138046264648,5.29394674301147,0.923547089099884,1494.00817871094,0.25,1.76868712902069,0.0,3.0,1338.05395507812,56.0,0.0,35.5299987792969,96.0,188.449935913086,0.0,3.0,459.714416503906,1264.48999023438,3.22000002861023,0.0833333358168602,0.0,0.0,0.0,1149.47021484375,85.7682113647461,0.0,0.437928080558777,0.0,38.3240814208984,0.182459488511086,0.0,0.0,-0.264170497655869,0.0,0.0,-0.289737820625305,3.0,0.747480154037476,0.0,0.0441020168364048,-0.0257868692278862,0.0,0.0228212457150221,0.0,7.0,-0.031683687120676,4.0,0.0,0.0,21.0,0.34034988284111,3.0,0.0,0.0,428.378082275391,680.245971679688,21.0,14.2296457290649,276.205992698669,0.238029047846794,12.0,0.0,5.17355918884277,0.0,0.0,0.523809523809524,0.0,92.6307983398438,11.0,1.34370958805084,0.0
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,8.0,0.0,0.0,0.965489387512207,6.0,0.0,0.0,54.1577,0.754000008106232,11.1557903289795,0.0,0.568997502326965,1.0,0.0,0.0,0.0,0.0,0.346715003252029,9.007493019104,6.97778272628784,0.0,0.0,0.0,0.278573483228683,6.0,0.0,1.0,3.0,0.0,34.9688529968262,0.673308968544006,8.87401103973389,0.459647655487061,6.0,-0.261067926883698,0.0,1.0,0.55603301525116,0.0,0.5,32.34,193.974838256836,0.0,11.8500003814697,6.0,-195.245193481445,4.76735353469849,0.355570703744888,0.0,1.50305950641632,9.8449354171753,-22.100025177002,0.587347030639648,13.0,0.0,6.09222412109375,0.0,5.5829005241394,420.040008544922,3.97861790657043,60.0,3.30192732810974,2.36276650428772,157.0,254.457000732422,0.0,6.29469060897827,2.03083920478821,256.123443603516,1.0,0.0,1.00364136695862,0.0412861555814743,15.0,0.0,16.0432777404785,14.0043973922729,0.59160703420639,2.0,1.0,0.0,7.0,0.0,0.0,0.541565895080566,0.81396484375,0.902199983596802,0.0,2.4335,0.0,0.0,0.0,86.984489440918,0.0,0.0456435456871986,0.0,0.0,0.0,0.0,268.0,11.0769230769231,0.0,-87.5541534423828,5.0242214532872,0.0,-9.91035461425781,11.0769233703613,0.0,3.7037037037037,6.0,0.0277777779847383,5.02422142028809,48.7167167663574,4.0,0.0453859269618988,3.70370364189148,8.29875659942627,4.21047210693359,28.3567237854004,0.0,0.0,4.70043992996216,0.151286214590073,0.10863795876503,10.0,3.26790857315063,0.0,0.567437410354614,1.75364923477173,22.2071990966797,0.571153581142426,0.89448881149292,16.1147556304932,1.0,0.0312297139316797,0.660433828830719,0.0,22.7027645111084,1.99129748344421,13.0,0.272253513336182,0.0,20.730676651001,399.715118408203,0.5,1.60202610492706,0.112152680754662,13.1144771575928,706.278747558594,0.0,1.46059346199036,2.31512570381165,0.276717275381088,765.173095703125,1.0,0.5,1.0618349313736,1.56827390193939,0.891362071037292,946.469360351562,0.0,0.0,0.0,3.0,801.541137695312,24.0,0.235702261328697,32.3400001525879,60.0,38.2856674194336,0.0,3.0,60.4821624755859,540.240295410156,2.00999999046326,0.0,0.0,0.0,0.0,451.368621826172,20.1280975341797,0.0,0.261200189590454,1.0,36.1044235229492,0.432562589645386,0.0,0.0,-0.227284252643585,1.0,0.0,-0.435395479202271,0.0,0.731638610363007,0.0833333358168602,0.191924899816513,-0.0492829084396362,0.142258897423744,-0.0961920469999313,0.0,2.0,-0.00862500723451376,0.0,0.0,0.0,13.0,1.45329833030701,3.0,0.0,0.0,114.10661315918,114.853904724121,13.0,6.2800178527832,187.564995765686,0.259276390075684,0.0,0.0,1.68771731853485,1.0,0.0,0.230769230769231,0.0,56.3357009887695,3.0,0.460579693317413,0.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,0.0,0.0,0.0,2.0,0.0,0.0,16.573,1.51900005340576,1.69786155223846,0.0,0.806643664836884,2.0,0.0,0.0,0.0,1.0,0.400000005960464,0.808159649372101,40.5810012817383,0.0,0.0,0.0,0.185354650020599,0.0,0.0,0.0,0.0,0.0,34.9701538085938,0.0,6.53172636032104,0.0,0.0,-0.18513411283493,0.0,0.0,0.0,0.0,0.5,0.0,183.569549560547,0.0,11.9994735717773,0.0,-54.6762466430664,4.95766448974609,0.106990084052086,0.0,1.60664367675781,2.70710682868958,-27.3381233215332,0.400000005960464,3.0,0.0,1.41421353816986,0.0,0.70710676908493,10.0200004577637,0.0,6.0,0.0,0.0,6.0,140.624435424805,0.0,0.0,0.0,41.8850288391113,0.0,0.0,0.0,0.188353389501572,0.0,0.0,3.0264139175415,14.3933076858521,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.15111446380615,1.07290005683899,0.0,1.4215,0.0,0.0,0.0,59.5121383666992,0.0,0.0,0.0,0.0,0.0,0.0,4.0,3.0,0.0,-17.7257099151611,2.0,0.0,-8.86285495758057,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.97489356994629,1.60356748104095,7.45358610153198,0.0,0.0,2.58496260643005,0.335659831762314,0.0,0.0,0.909137308597565,0.0,0.433766335248947,0.0,18.4255065917969,0.129197433590889,0.0,5.90347480773926,0.0,0.0443972088396549,0.0,0.0,8.71275329589844,0.0,2.0,0.0,0.0,0.0,324.193969726562,0.0,0.0,0.0,0.0,91.8749542236328,0.0,0.0,0.0,0.500762104988098,64.7898406982422,0.0,0.0,0.0,0.0,1.0,24.6561908721924,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,2.74642729759216,0.0,0.0,-42.9451141357422,0.0,1.35000002384186,0.0,0.0,0.0,0.0,96.561279296875,0.901275336742401,0.0,0.104592353105545,0.0,41.7314300537109,0.566233694553375,0.0,0.0,-0.0697282329201698,0.0,0.0,-0.168652877211571,0.0,0.617235898971558,0.0,0.0174320582300425,-0.0843264386057854,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,26.362642288208,0.0,0.0,0.0,45.5895919799805,13.5788745880127,2.0,4.66622352600098,82.9169979095459,0.5,0.0,0.0,0.569903910160065,2.0,0.0,0.0,0.0,16.4382991790771,0.0,0.319797992706299,0.0
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,9.0,1.5,0.0,5.08567523956299,10.0,0.0,0.0,78.0115,3.21900010108948,11.7105588912964,0.0,0.441261976957321,4.0,0.0,0.0,0.0,0.0,0.338859051465988,7.78692436218262,2.60145163536072,0.0,0.0,1.0,0.458425849676132,6.0,0.0,0.0,5.0,0.0,34.9720077514648,1.72501111030579,11.0784463882446,1.88407516479492,6.0,-0.287458896636963,0.0,1.0,2.41619873046875,0.0,0.444444447755814,54.57,330.365325927734,0.0,11.9985313415527,6.0,-526.292785644531,3.51548457145691,0.248711735010147,0.0,1.25445580482483,14.6293916702271,-50.5051689147949,0.47433477640152,19.0,0.0,8.86352062225342,0.0,7.95732975006104,442.089996337891,6.68179798126221,92.0,0.908560276031494,4.3146333694458,260.0,263.717712402344,0.0,8.04132747650146,3.38010263442993,420.118927001953,0.0,0.0,2.01213026046753,0.113986648619175,30.0,0.0,25.7048625946045,17.519157409668,0.998791873455048,4.0,0.800000011920929,0.0,8.0,0.0,0.0,0.804750144481659,7.48186588287354,2.73530006408691,0.0186432246118784,5.6015,0.0,0.0,3.0,196.264450073242,1.0,0.171398758888245,0.0,0.0,0.0,0.0,690.0,17.0526315789474,0.0,-312.66162109375,7.1358024691358,0.0,-30.004264831543,17.0526313781738,0.0,4.23140495867769,6.0,0.020833333954215,7.13580226898193,78.0586853027344,2.0,0.0812850072979927,4.23140478134155,13.0717735290527,6.66548347473145,39.1591377258301,0.0,0.0,5.24792766571045,0.221064373850822,0.131393551826477,13.0,5.01549291610718,0.0,0.443907141685486,3.59411907196045,58.5993041992188,0.707172036170959,2.09565162658691,37.5442314147949,1.0,0.0294894073158503,1.43395364284515,0.0,50.7096786499023,4.22742748260498,19.0,0.720889091491699,0.0,63.0693283081055,516.024353027344,0.25,5.31957340240479,0.307068049907684,62.7333717346191,1166.32177734375,0.0,1.00943446159363,6.78714323043823,0.287738502025604,1330.04467773438,0.0,0.0,1.93663287162781,1.71603500843048,0.868606448173523,1811.876953125,0.176776692271233,0.0,0.0,4.0,1867.7900390625,28.0,0.330933094024658,54.5699996948242,92.0,72.6280136108398,1.0,4.0,-66.6476211547852,1513.76220703125,1.57000005245209,1.5,0.0,0.0,0.0,946.411682128906,34.0086822509766,0.0,0.666208922863007,0.0,68.0243301391602,0.556092858314514,0.0,0.0,-0.596909403800964,0.0,0.0,-0.885890901088715,1.0,0.777140259742737,0.0555555559694767,0.544003784656525,-0.0850136503577232,0.198741674423218,-0.2851822078228,0.0,2.0,-0.0866011530160904,0.0,0.0,0.0,19.0,1.38432323932648,4.0,0.0,0.0,156.670227050781,249.585525512695,19.0,10.4078340530396,356.89199256897,0.17981643974781,2.0,0.0,2.588787317276,4.0,0.0,0.263157894736842,0.0,80.5628967285156,5.0,1.33484733104706,0.0
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,4.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,37.5808,1.30799996852875,6.71150016784668,0.0,0.455576092004776,0.0,0.0,0.0,0.0,0.0,0.210524946451187,4.21382617950439,14.899486541748,0.0,0.0,2.0,0.103871837258339,6.0,0.0,0.0,0.0,0.0,15.9979429244995,0.616456806659698,8.05153751373291,0.658118009567261,6.0,-0.385966002941132,0.0,0.0,0.579869508743286,0.0,0.25,20.23,86.7593078613281,0.0,11.9962921142578,4.0,-56.3936920166016,5.2185378074646,0.220888733863831,0.0,1.23767340183258,6.85337114334106,-12.5199127197266,0.571572363376617,9.0,0.0,4.21521425247192,0.0,3.74458813667297,289.010009765625,3.11406874656677,42.0,2.38110160827637,1.84842574596405,63.0,257.015289306641,0.0,4.58575630187988,1.07210290431976,167.060363769531,1.0,0.0,0.526099443435669,0.0246324967592955,11.0,0.0,10.9320697784424,15.3645610809326,0.136082768440247,3.0,0.333333343267441,0.0,3.0,0.0,0.0,0.344576835632324,3.00363564491272,1.73310005664825,0.0,2.009,0.0,0.0,0.0,29.825647354126,0.0,0.0645497217774391,0.0,0.0,2.0,0.0,82.0,7.11111111111111,0.0,-19.38671875,2.72222222222222,0.0,-4.30402803421021,7.11111116409302,0.0,1.46938775510204,6.0,0.0240562614053488,2.72222232818604,54.0341567993164,3.0,0.0588708110153675,1.4693877696991,5.67926454544067,2.96762371063232,21.5499305725098,0.0,0.0,4.16992521286011,0.347515851259232,0.157179027795792,7.0,2.24041557312012,0.0,0.747627317905426,1.43949389457703,9.77446937561035,0.485958963632584,0.805660843849182,9.33209228515625,0.0,0.0446937046945095,0.366929084062576,0.0,12.6641836166382,1.73396909236908,9.0,0.165854141116142,1.0,12.3283681869507,289.740447998047,0.25,1.97939205169678,0.0215165745466948,4.33209180831909,443.674011230469,0.0,2.0800838470459,2.19038987159729,0.335092812776566,481.422241210938,0.0,0.0,0.663854598999023,3.30192732810974,0.842821002006531,608.240539550781,0.0,0.0,1.0,1.0,489.168029785156,19.0,0.272165536880493,20.2299995422363,42.0,19.2466449737549,0.0,1.0,170.255981445312,159.095596313477,2.23000001907349,0.0,0.0,0.0,0.0,223.454040527344,10.9103498458862,0.0,0.0539319403469563,1.0,27.8844738006592,0.252372652292252,0.0,0.0,-0.0224312208592892,1.0,0.0,-0.164042636752129,0.0,0.675917029380798,0.0680413842201233,0.00621890975162387,-0.0364189594984055,0.20412415266037,-0.0118222991004586,0.0,2.0,0.00106863863766193,0.0,0.0,0.0,9.0,9.08826351165771,0.0,0.0,0.0,88.3553314208984,57.4311103820801,9.0,5.28194570541382,112.086997032166,0.553626418113708,0.0,0.0,2.33235263824463,0.0,0.0,0.0,0.0,41.125301361084,0.0,0.165320992469788,0.0
-InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,10.0,0.577350258827209,0.0,6.86643552780151,4.0,0.0,1.69891178607941,86.584,4.80800008773804,17.0587024688721,0.0,0.413201779127121,2.0,0.0,1.0,0.0,0.0,0.417959779500961,12.4669055938721,1.14787149429321,0.0,0.0,0.0,0.360221356153488,6.0,0.0,1.0,4.0,0.0,34.969856262207,2.1981954574585,10.9703550338745,2.45004916191101,6.0,-0.340750515460968,1.0,1.0,2.89425873756409,0.0,0.5,57.26,222.556686401367,2.0,11.8900003433228,6.0,-381.85498046875,4.8881950378418,0.298117816448212,1.0,1.44315719604492,16.6543369293213,-31.7345314025879,0.61199563741684,22.0,0.0,10.0912427902222,0.0,10.6549472808838,1387.06994628906,7.34685468673706,116.0,0.333333343267441,5.88321685791016,350.0,367.690948486328,0.0,6.50159645080566,4.83872890472412,630.871276855469,1.0,0.365148365497589,3.20738816261292,0.0557436719536781,34.0,0.0,28.8141403198242,14.0397109985352,2.10506391525269,4.0,1.0,0.0,9.0,0.0,0.0,2.20462489128113,5.4256386756897,2.32929992675781,0.288675129413605,4.217,0.0,0.0,2.0,131.363555908203,0.0,0.283064633607864,0.0,0.0,6.0,0.0589255653321743,1031.0,18.3402646502836,0.0,-225.38899230957,6.85714285714286,0.0263523142784834,-18.7312316894531,18.3402652740479,0.0,4.30839002267574,11.0,0.0579439327120781,6.85714292526245,61.8638916015625,2.0,0.13613785803318,4.30839014053345,14.7491464614868,7.7752423286438,48.7018585205078,0.0,0.0,5.45943164825439,0.213432550430298,0.104810059070587,12.0,7.30938148498535,0.0,0.622943520545959,3.63718104362488,40.4688911437988,1.06882476806641,2.43437957763672,29.422477722168,1.0,0.023786136880517,1.6330189704895,0.0,47.8993873596191,4.85551023483276,23.0,0.932654917240143,0.0,51.720890045166,528.383728027344,1.90365397930145,6.57274723052979,0.528089702129364,54.5051040649414,1533.22973632812,0.0,1.78986060619354,9.7881441116333,0.209912270307541,1794.19519042969,1.0,1.0,3.06455016136169,7.28521108627319,0.895189940929413,2581.24340820312,0.288675129413605,2.07621812820435,0.0,3.0,2499.61938476562,42.0,0.798869490623474,,116.0,120.928909301758,0.0,5.0,145.13427734375,2290.03930664062,2.33999991416931,0.16666667163372,0.144337564706802,0.0,0.0,1012.72625732422,60.7076721191406,0.0,0.537991583347321,0.0,45.774242401123,0.377056449651718,0.096225045621395,0.0,-0.350719213485718,0.0,0.0,-0.646940290927887,0.0,0.81967282295227,0.255448669195175,0.10136341303587,-0.0537647753953934,0.529612004756927,0.00276576145552099,0.0,5.0,-0.052063200622797,0.0,0.0,0.0,23.0,0.594131171703339,4.0,1.0,0.0,217.028717041016,372.370269775391,23.0,8.28690624237061,327.081992149353,0.198552131652832,3.0,0.0,3.64088249206543,2.0,0.0,0.173913043478261,0.0,90.2550964355469,4.0,0.95091474056244,0.0
-InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,11.0,0.0,0.0,8.22002506256104,6.0,0.0,3.49456715583801,80.3119,2.29099988937378,15.3632440567017,0.0,0.342854291200638,8.0,0.0,2.0,0.0,0.0,0.329873114824295,12.4684314727783,2.18876719474792,0.0,0.0,1.0,0.471603900194168,6.0,0.0,1.0,4.0,1.0,34.969856262207,2.51486754417419,12.4450740814209,3.62379121780396,6.0,-0.3133285343647,0.0,1.0,4.34251403808594,0.0,0.454545468091965,103.91,462.576019287109,3.0,11.9974241256714,5.0,-1165.84118652344,3.78436899185181,0.358681589365005,2.0,1.15104794502258,20.0245800018311,-80.4632415771484,0.47832053899765,26.0,0.0,11.7849292755127,0.0,12.725323677063,575.140014648438,9.2153377532959,140.0,0.721124768257141,7.24351835250854,455.0,222.411117553711,0.0,7.67534255981445,5.92833662033081,560.547973632812,2.0,1.39717316627502,3.58386874198914,0.0675603672862053,46.0,0.0,22.5016555786133,27.2945919036865,2.62852501869202,4.0,0.833333313465118,0.0,10.0,0.0,6.0,1.31652355194092,9.71070289611816,3.11619997024536,0.0369084998965263,5.14488,0.0,1.0,0.0,316.858612060547,0.0,0.309225648641586,0.0,0.0,2.0,0.0100173121318221,1575.0,22.2908093278464,0.0,-798.586181640625,7.78799351000541,0.0430331490933895,-55.116283416748,22.2908096313477,0.0,4.54320987654321,11.0,0.126026153564453,7.78799343109131,118.479072570801,2.0,0.226470544934273,4.54321002960205,14.1694602966309,7.96703433990479,42.2583427429199,0.0,0.0,5.70043992996216,0.120864167809486,0.17296539247036,8.0,6.8052282333374,0.0,0.324693858623505,4.86111354827881,58.7799453735352,0.818333566188812,3.59393405914307,41.481071472168,0.0,0.0398468673229218,2.21415400505066,1.0,77.2592468261719,7.09564399719238,27.0,1.25060284137726,0.0,77.9726333618164,566.508056640625,0.0,9.99456119537354,0.752675712108612,86.0867233276367,1841.35717773438,0.0,0.0,15.3726072311401,0.187083646655083,2244.41918945312,1.0,1.0,4.2318811416626,0.0,0.827034592628479,3354.11401367188,0.577350258827209,0.0,0.0,4.0,3512.50146484375,34.0,1.38933706283569,,140.0,77.4150848388672,0.0,5.0,-240.164901733398,3304.50073242188,1.24000000953674,0.0,0.311004221439362,0.0,1.0,1726.38916015625,38.0210914611816,0.0,0.949873328208923,1.0,107.757835388184,0.675306141376495,0.078567422926426,0.111111111938953,-0.364611893892288,0.0,0.0,-1.7019898891449,0.0,0.955593645572662,0.280400365591049,-0.0919504836201668,-0.117466792464256,0.583555698394775,0.177783161401749,0.0,0.0,-0.412363022565842,0.0,0.0,1.0,27.0,1.68268918991089,5.0,1.0,0.0,152.348754882812,383.968139648438,27.0,18.6964435577393,433.119990348816,0.124273128807545,0.0,0.200000002980232,1.85686564445496,2.0,0.666666686534882,0.148148148148148,0.70710676908493,87.4201965332031,4.0,1.03794634342194,0.0
-InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,17.0,0.428972601890564,0.0,8.71950435638428,11.0,2.0,2.80724143981934,94.3106,3.74399995803833,20.4818058013916,0.0,0.508925080299377,9.0,0.0,2.0,0.0,0.0,0.456268340349197,13.482497215271,2.44940090179443,0.0,0.0,1.0,0.525396227836609,12.0,0.0,0.0,8.0,0.0,34.9688529968262,1.27839088439941,9.52366256713867,1.45984244346619,12.0,-0.344359338283539,0.0,0.0,1.49765920639038,0.0,0.470588237047195,83.64,468.599975585938,1.0,11.9973917007446,11.0,-1535.84948730469,2.68042349815369,0.243700250983238,0.0,1.60710060596466,24.267219543457,-79.3540496826172,0.641907155513763,32.0,0.0,14.692195892334,0.0,15.2916603088379,772.150024414062,10.2964544296265,164.0,3.48490142822266,8.44578742980957,867.0,252.478973388672,0.0,13.0609283447266,5.78937005996704,827.5068359375,2.0,1.45992827415466,3.44602537155151,0.0848682820796967,49.0,0.0,26.3548622131348,30.7238883972168,2.06637763977051,6.0,0.888888895511627,0.0,16.0,0.0,8.0,0.88196462392807,24.0933723449707,4.90850019454956,0.027857543900609,5.9721,0.0,0.0,2.0,337.897552490234,1.0,0.0984628722071648,1.0,0.0,2.0,0.00259783212095499,3429.0,28.2387511478421,0.0,-1107.46862792969,11.6201582673886,0.0,-57.220531463623,28.2387504577637,0.0,8.62809917355372,12.0,0.0481125228106976,11.6201581954956,241.148818969727,6.0,0.0780694037675858,8.62809944152832,15.8044118881226,8.3184814453125,47.9651374816895,0.0,0.0,6.0,0.256864726543427,0.334427773952484,19.0,6.00929927825928,0.0,0.350140541791916,3.57955932617188,55.5469589233398,1.14759540557861,2.23681163787842,42.2633094787598,2.0,0.0426082164049149,1.30607664585114,0.0,73.8060455322266,6.42000913619995,33.0,0.602151036262512,2.0,73.2384414672852,479.930114746094,0.0,9.63953590393066,0.280600190162659,77.2206039428711,1431.2666015625,0.5,0.0,12.881706237793,0.160280674695969,1653.5283203125,0.0,0.0,4.52864742279053,0.0,0.665572226047516,2262.330078125,0.557677507400513,0.0,0.0,6.0,2274.02905273438,41.0,0.846352696418762,83.6399993896484,164.0,247.293197631836,0.0,6.0,-216.121002197266,2053.78881835938,1.67999994754791,0.333333343267441,0.144337564706802,0.0,0.0,2363.35620117188,103.513214111328,0.0,1.34256958961487,2.0,110.077934265137,0.649859488010406,0.0,0.333333343267441,-0.888852179050446,2.0,0.0,-2.12993240356445,0.0,0.458728224039078,0.136082768440247,0.337180703878403,-0.110049046576023,0.339632898569107,-0.0583386234939098,0.0,0.0,-0.213429600000381,0.0,2.0,0.0,33.0,0.0302436668425798,5.0,0.0,0.0,182.057266235352,596.69775390625,33.0,22.1543483734131,483.633985519409,0.105015479028225,2.0,0.0,5.26105308532715,1.0,0.0,0.242424242424242,0.0,100.75700378418,8.0,1.73825562000275,0.25
-InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,22.0,0.0,0.0,0.0500000007450581,25.0,0.0,0.0,109.031,4.17799997329712,17.9106521606445,0.0,0.553305625915527,0.0,0.0,0.0,0.0,16.0,0.42696687579155,11.6814365386963,0.0,2.0,0.0,0.0,0.168915390968323,0.0,0.0,3.0,20.0,0.0,14.0112638473511,0.102062076330185,7.60922288894653,0.0721687823534012,0.0,-0.316738575696945,0.0,0.0,0.0510310381650925,0.0,0.5,140.41,95.8687133789062,0.0,11.9933099746704,0.0,-244.482009887695,4.96358585357666,0.239154577255249,12.0,1.54637324810028,18.589729309082,-20.6405410766602,0.566100716590881,25.0,0.0,12.1258974075317,0.0,9.37545204162598,3625.07006835938,5.56294870376587,98.0,25.3299427032471,3.75682210922241,812.0,568.379272460938,0.0,3.79973816871643,2.53147435188293,1449.466796875,7.0,0.0,1.70163440704346,0.122324474155903,22.0,0.0,45.4814872741699,31.8330574035645,1.14073717594147,0.0,1.0,0.0,21.0,0.0,0.0,0.144337564706802,22.7433605194092,-4.76900005340576,0.0,1.1972,0.0,0.0,0.0,63.6805953979492,0.0,0.0,5.0,0.0,4.0,0.0,2556.0,25.0,0.0,-162.396682739258,20.3136,0.0,-13.7104387283325,25.0,0.0,24.0,0.0,0.0,20.3136005401611,70.332405090332,0.0,0.0,24.0,15.9684085845947,9.99156379699707,66.7185134887695,0.0,0.0,5.64385604858398,0.225469410419464,0.105882756412029,4.0,6.67354440689087,2.0,0.855673313140869,4.19156122207642,27.5199165344238,2.18211698532104,2.73532772064209,25.6618518829346,2.0,0.0479234531521797,1.77255725860596,0.0,27.8246688842773,0.577350258827209,24.0,1.13911056518555,0.0,23.3294811248779,593.915588378906,0.0,0.40824830532074,0.724666953086853,22.3294811248779,1259.99682617188,0.264566838741302,0.0,0.288675129413605,0.0743748992681503,1248.67919921875,0.0,0.0,0.81649661064148,0.0,0.89411723613739,1254.91662597656,0.0,0.0,0.0,6.0,1154.26879882812,66.0,0.0,135.830001831055,98.0,202.876678466797,0.0,6.0,472.510559082031,1100.14270019531,2.67000007629395,0.0,0.0,0.0,2.0,1693.94873046875,81.6137466430664,0.0,0.274783402681351,7.0,52.4735984802246,0.144326686859131,0.0,0.0,-0.218885973095894,4.0,0.0,-0.368058353662491,0.0,0.81237256526947,0.0,0.112157717347145,-0.0310735497623682,0.0,-0.0243804603815079,0.0,0.0,-0.0056712687946856,8.0,0.0,0.0,24.0,1.78024172782898,7.0,0.0,0.0,377.544769287109,962.805358886719,24.0,21.1450443267822,314.246994018555,0.124129474163055,8.0,0.606540024280548,4.03830432891846,0.0,1.57772159576416,0.833333333333333,0.0,79.4873962402344,20.0,2.19091105461121,0.0
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,4.0,0.0,0.0,0.0,0.0,1.0,0.0,30.59,0.822000026702881,4.99447393417358,0.0,0.519988656044006,0.0,0.0,0.0,0.0,5.0,0.32396474480629,2.63582062721252,16.8194713592529,0.0,0.0,0.0,0.135010167956352,0.0,0.0,0.0,0.0,0.0,15.9949169158936,0.100000001490116,7.09578466415405,0.106066018342972,0.0,-0.348282009363174,0.0,0.0,0.100000001490116,0.0,0.25,32.59,78.4588088989258,0.0,11.9945440292358,0.0,-58.3860931396484,4.79174661636353,0.145810529589653,4.0,1.33399379253387,5.81999111175537,-19.2693214416504,0.490040332078934,8.0,0.0,3.8938467502594,0.0,3.09673547744751,305.019989013672,2.1438467502594,34.0,5.84190702438354,1.48348951339722,53.0,262.119079589844,0.0,2.44179677963257,1.02604758739471,195.059173583984,1.0,0.0,0.709305644035339,0.117416575551033,9.0,0.0,13.3452768325806,16.8768520355225,0.144337564706802,0.0,0.333333343267441,0.0,3.0,0.0,0.0,0.0707106813788414,1.26202750205994,-1.12339997291565,0.0,0.9525,0.0,0.0,0.0,26.7213344573975,1.0,0.0,0.0,0.0,1.0,0.0,61.0,6.125,0.0,-19.8850116729736,3.11111111111111,0.0,-6.56270456314087,6.125,0.0,2.22222222222222,0.0,0.0,3.11111116409302,95.7099151611328,0.0,0.0,2.22222232818604,4.92996120452881,3.11699485778809,19.7967224121094,0.0,0.0,4.0,0.354836046695709,0.281022101640701,3.0,2.10860872268677,0.0,0.769630372524261,1.35281479358673,9.13445663452148,0.572730004787445,0.858864784240723,8.66446208953857,1.0,0.0495535768568516,0.538210809230804,0.0,10.2179288864136,0.40824830532074,8.0,0.341227769851685,1.0,9.99655437469482,244.867965698242,0.0,0.433012694120407,0.0353553406894207,2.66418385505676,349.253570556641,0.0,0.0,0.40824830532074,0.294441163539886,359.273864746094,0.0,0.0,0.288675129413605,0.0,0.718977868556976,390.70556640625,0.0,0.0,0.0,2.0,391.257781982422,19.0,0.0,,34.0,14.9901323318481,0.0,2.0,183.660278320312,65.222282409668,1.89999997615814,0.0,0.0,0.0,0.0,253.445266723633,7.25627708435059,0.0,0.149716675281525,1.0,36.1461715698242,0.2303696423769,0.0,0.0,-0.0923533365130424,1.0,0.0,-0.171432435512543,0.0,0.418953388929367,0.0,0.0312913693487644,-0.0565783083438873,0.0,-0.00867316219955683,0.0,0.0,-0.00512320687994361,2.0,1.0,0.0,8.0,10.9038352966309,2.0,1.0,0.0,89.271957397461,66.4328384399414,8.0,5.74788236618042,102.071997642517,0.467983245849609,0.0,0.0,1.77221941947937,0.0,0.0,0.0,0.0,26.2858009338379,0.0,0.586434066295624,0.0
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,8.0,0.0,0.0,3.30192732810974,7.0,0.0,0.0,68.424,3.3289999961853,10.2907762527466,0.0,0.464439272880554,3.0,0.0,0.0,0.0,0.0,0.438391596078873,6.57466411590576,3.43902993202209,0.0,0.0,0.0,0.298913925886154,6.0,0.0,0.0,4.0,0.0,34.971061706543,2.60245728492737,9.73690795898438,2.49464178085327,6.0,-0.31248414516449,0.0,0.0,2.58141398429871,0.0,0.5,82.48,230.349609375,0.0,11.9985513687134,3.0,-330.952239990234,4.83208608627319,0.22916679084301,0.0,1.4977935552597,12.3449354171753,-31.7460308074951,0.594962656497955,16.0,0.0,7.4148325920105,1.0,6.88522672653198,289.089996337891,5.65634155273438,78.0,0.0,3.40952301025391,194.0,244.573608398438,0.0,2.82842707633972,2.6831591129303,351.388427734375,0.0,0.0,1.53990840911865,0.132757872343063,24.0,0.0,22.3204498291016,13.5256681442261,0.797337174415588,4.0,1.0,0.0,7.0,0.0,0.0,1.41261446475983,10.2886981964111,3.20760011672974,0.111803397536278,4.5885,0.0,0.0,3.0,109.398376464844,2.0,0.112873218953609,0.0,0.0,0.0,0.0,434.0,14.0625,0.0,-157.176910400391,5.55765595463138,0.0,-15.0769271850586,14.0625,0.0,3.49519890260631,6.0,0.0161374304443598,5.55765581130981,36.8364028930664,1.0,0.0614824593067169,3.49519896507263,12.2173748016357,7.5323600769043,33.5635528564453,0.0,0.0,5.0,0.228353053331375,0.0775628536939621,11.0,6.77298021316528,0.0,0.514975070953369,4.85276556015015,53.5998229980469,0.739884674549103,2.19068694114685,36.3745613098145,0.0,0.0284796953201294,1.51746463775635,0.0,51.1480140686035,3.75468635559082,16.0,0.818833470344543,0.0,58.7547569274902,438.086822509766,0.25,4.28588771820068,0.421062976121902,50.1561470031738,969.223388671875,0.0,0.333333343267441,5.41668701171875,0.208002269268036,1097.64379882812,0.0,0.0,1.80055010318756,1.48600459098816,0.922437131404877,1481.35949707031,0.176776692271233,0.0,0.0,5.0,1418.34838867188,23.0,0.284517794847488,,78.0,59.040901184082,1.0,5.0,14.2240028381348,1054.77124023438,1.24000000953674,1.5,0.0,0.0,0.0,682.340637207031,27.6426181793213,0.0,0.587785661220551,0.0,45.2716979980469,0.485024958848953,0.0,0.0,-0.471382975578308,0.0,0.0,-0.69685423374176,0.0,0.737086653709412,0.0555555559694767,0.367950886487961,-0.0668445527553558,0.205950379371643,-0.305433213710785,0.0,2.0,0.127777829766273,0.0,0.0,0.0,16.0,0.275003880262375,3.0,1.0,1.0,116.153686523438,166.882522583008,16.0,6.42365407943726,315.480996131897,0.216799408197403,0.0,0.0,2.34993028640747,3.0,0.0,0.25,0.0,70.8383026123047,4.0,1.36618161201477,0.0
-InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,10.0,0.0,0.0,7.00029993057251,5.0,0.0,0.0,82.3447,2.52500009536743,13.9662599563599,0.0,0.437118619680405,4.0,1.0,0.0,0.0,0.0,0.3857681453228,8.95010852813721,5.09704685211182,0.0,2.0,0.0,0.303752869367599,6.0,0.0,2.0,4.0,0.0,34.970157623291,1.84699952602386,11.5428628921509,2.5528392791748,6.0,-0.259612262248993,0.0,3.0,3.0750207901001,0.0,0.5,94.37,385.135650634766,2.0,11.9985275268555,6.0,-800.635498046875,3.75050091743469,0.23062838613987,0.0,1.38702726364136,17.5245800018311,-63.5308837890625,0.564140439033508,23.0,0.0,10.5087261199951,0.0,11.1720151901245,790.119995117188,7.63191413879395,122.0,0.333333343267441,6.86936473846436,367.0,315.023254394531,0.5,6.08969736099243,4.81751537322998,654.882995605469,2.0,0.0,3.10229182243347,0.0631309300661087,37.0,0.0,27.7584838867188,27.7340641021729,2.38838219642639,4.0,1.0,0.0,9.0,0.0,2.0,1.37206614017487,0.58125376701355,0.762399971485138,0.0722591653466225,3.4966,0.0,0.0,0.0,269.656158447266,0.0,0.177370935678482,0.0,0.0,2.0,0.0,1144.0,19.3263888888889,0.0,-560.572082519531,7.08692476260044,0.0288675129413605,-44.4817161560059,19.3263893127441,0.0,4.34567901234568,11.0,0.0925863832235336,7.08692455291748,150.124038696289,2.0,0.159043774008751,4.34567880630493,13.8193988800049,7.96466159820557,42.5415153503418,0.0,0.0,5.52356195449829,0.296031206846237,0.214414238929749,15.0,6.5626916885376,0.0,0.449931085109711,3.87579941749573,51.3207092285156,0.935334801673889,2.85938143730164,39.8184700012207,1.0,0.0396110974252224,1.79836523532867,0.0,55.7024345397949,4.78810119628906,24.0,1.00670182704926,0.0,59.2339859008789,550.034912109375,0.111111111938953,8.30449390411377,0.625720381736755,74.6684112548828,1715.40173339844,0.200000002980232,0.80820620059967,11.290379524231,0.145843312144279,2019.287109375,2.0,1.51967132091522,3.34349370002747,3.11506390571594,0.785585761070251,2960.32543945312,0.353553384542465,0.0,0.0,5.0,2874.5966796875,35.0,0.602027714252472,,122.0,95.1330490112305,0.0,7.0,-70.1123886108398,2672.43530273438,1.35000002384186,0.0,0.0,0.0,0.0,1455.5185546875,48.5404586791992,0.0,0.699753224849701,1.0,91.2649459838867,0.550068914890289,0.078567422926426,0.0,-0.46362242102623,1.0,0.0,-1.14350533485413,0.0,0.769944190979004,0.303412228822708,0.349033504724503,-0.0907378047704697,0.617656052112579,-0.345245897769928,0.0,2.0,0.101094111800194,0.0,0.0,0.0,24.0,0.220155626535416,7.0,1.0,0.0,220.566360473633,458.522186279297,24.0,19.4182529449463,377.114993095398,0.124809250235558,0.0,0.0,4.13444900512695,2.0,0.0,0.166666666666667,0.0,83.2827987670898,4.0,0.881703019142151,0.595275402069092
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,5.0,0.0,0.0,1.0,0.0,0.0,0.0,46.036,-0.582000017166138,7.03224182128906,0.0,0.54846179485321,0.0,2.0,0.0,0.0,2.0,0.38781064748764,3.73584866523743,9.09932422637939,0.0,4.0,0.0,0.266498476266861,0.0,0.0,0.0,0.0,0.0,31.9751644134521,2.93629193305969,12.2750082015991,3.81399273872375,0.0,-0.313254207372665,0.0,4.0,5.22934675216675,0.0,0.400000005960464,85.04,169.487350463867,0.0,11.9989995956421,2.0,-160.75862121582,7.4248366355896,0.148434311151505,0.0,1.5638120174408,9.56891441345215,-35.3305587768555,0.62753963470459,12.0,0.0,5.27249097824097,0.0,6.05451250076294,352.059997558594,4.62899303436279,64.0,1.0,2.45323276519775,94.0,196.256530761719,0.0,1.63299322128296,1.91871500015259,186.149185180664,0.0,0.0,0.788675129413605,0.0905192717909813,20.0,0.0,23.884069442749,7.02139616012573,0.20833332836628,0.0,0.666666686534882,0.0,4.0,0.0,0.0,1.28307926654816,0.139875993132591,-0.374000012874603,0.102189891040325,2.2426,0.0,0.0,0.0,61.9889602661133,0.0,0.510542154312134,0.0,0.0,4.0,0.0510949455201626,172.0,10.0833333333333,0.0,-58.7964820861816,2.75,0.0,-12.9219360351562,10.0833330154419,0.0,1.70132325141777,0.0,0.0939849615097046,2.75,156.719192504883,0.0,0.341446727514267,1.70132327079773,7.78142642974854,5.2593731880188,26.2359294891357,0.0,0.0,4.58496236801147,0.37823498249054,0.428494364023209,8.0,5.27919578552246,0.0,0.536595523357391,4.37070941925049,27.3533821105957,0.508960485458374,2.87352848052979,28.9047393798828,2.0,0.0191975776106119,2.05656957626343,0.0,34.2243843078613,4.67830371856689,12.0,0.98984706401825,0.0,33.4524269104004,209.024688720703,0.333333343267441,5.56049585342407,0.247461766004562,21.5539665222168,1133.42126464844,0.0,1.15470051765442,7.9629077911377,0.185918897390366,1301.27233886719,0.0,0.0,2.43428707122803,2.82842707633972,0.571505606174469,1954.45104980469,0.40824830532074,0.0,0.0,4.0,1747.31066894531,22.0,0.888071179389954,,64.0,27.3654766082764,0.0,4.0,26.7691917419434,748.698120117188,1.46000003814697,0.0,0.235702261328697,0.0,0.0,346.907806396484,14.0079574584961,0.0,0.324301987886429,0.0,42.3519554138184,0.463404446840286,0.0,0.0,-0.0540415570139885,0.0,0.0,-0.439538776874542,0.0,0.489183604717255,0.0416666679084301,0.0306772291660309,-0.0965991839766502,0.25,-0.144587486982346,0.0,2.0,-0.192828223109245,0.0,0.0,0.0,12.0,0.0373812131583691,4.0,1.0,0.0,71.7796249389648,68.0829238891602,12.0,2.56803274154663,200.195999145508,0.23528091609478,0.0,0.0,2.65983986854553,0.0,0.0,0.0,0.0,47.146598815918,0.0,0.636553466320038,1.62865054607391
-InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,8.0,0.5,0.0,1.98270320892334,7.0,1.0,0.0,57.3968,2.32800006866455,12.5796670913696,0.0,0.454251259565353,1.0,0.0,0.0,0.0,0.0,0.208287864923477,10.1186237335205,8.19230461120605,0.0,0.0,0.0,0.283843725919724,6.0,0.0,0.0,3.0,0.0,34.9693794250488,0.483002573251724,8.86951637268066,0.584433495998383,6.0,-0.325496584177017,0.0,0.0,0.464042842388153,0.0,0.5,41.82,190.709762573242,1.0,11.9985313415527,6.0,-225.872192382812,4.98241329193115,0.353272557258606,1.0,1.26990461349487,10.5520420074463,-24.5691585540771,0.607365548610687,14.0,0.0,6.57538747787476,0.0,6.10822629928589,494.040008544922,3.65447378158569,64.0,3.53277564048767,3.24380040168762,176.0,314.480255126953,0.0,5.98511123657227,1.84395241737366,372.463073730469,1.0,0.0,1.24631714820862,0.0621733516454697,15.0,0.0,16.7744846343994,19.3074607849121,0.556294977664948,2.0,1.0,0.0,7.0,0.0,0.0,0.540044903755188,3.41030097007751,1.84669995307922,0.0,3.3105,0.0,0.0,1.0,96.3446731567383,0.0,0.0,0.0,0.0,2.0,0.0,335.0,12.0714285714286,0.0,-114.108383178711,5.77777777777778,0.0,-12.4120941162109,12.0714282989502,0.0,4.88888888888889,6.0,0.0277777779847383,5.77777767181396,64.7698669433594,4.0,0.043919637799263,4.88888883590698,8.82332038879395,4.65366125106812,30.4855155944824,0.0,0.0,4.80735492706299,0.133463248610497,0.12820890545845,10.0,3.477290391922,0.0,0.62249892950058,1.60915231704712,23.6216793060303,0.737273216247559,1.07780790328979,17.2803840637207,1.0,0.0382182151079178,0.538180232048035,0.0,24.7814311981201,1.31986618041992,14.0,0.276656687259674,1.0,20.3983058929443,440.420166015625,0.5,2.30465960502625,0.0939000621438026,20.8851184844971,717.239807128906,0.0,1.19389832019806,2.19481444358826,0.239617377519608,773.147521972656,0.0,0.0,1.18972265720367,2.49915194511414,0.871791064739227,946.474548339844,0.0,0.0,0.0,3.0,800.034729003906,26.0,0.0,41.8199996948242,64.0,52.0821228027344,0.0,3.0,123.770492553711,653.271606445312,2.11999988555908,0.0,0.0,0.0,0.0,598.335266113281,26.2154922485352,0.0,0.300720065832138,1.0,43.8766174316406,0.377501040697098,0.0,0.0,-0.249794781208038,1.0,0.0,-0.447103440761566,0.0,0.916679680347443,0.0833333358168602,0.169149279594421,-0.0486334972083569,0.142258897423744,-0.0679980739951134,0.0,2.0,0.0127077400684357,0.0,1.0,0.0,14.0,0.904277205467224,3.0,0.0,0.0,158.872299194336,188.164642333984,14.0,9.75393676757812,201.567995071411,0.274749398231506,3.0,0.0,1.67892324924469,1.0,0.0,0.214285714285714,0.0,60.0227012634277,3.0,0.782120048999786,0.0
-InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,10.0,0.0,0.0,0.793700516223907,9.0,0.0,0.0,71.064,1.98500001430511,13.371434211731,0.0,0.542551755905151,1.0,0.0,0.0,0.0,3.0,0.454731166362762,9.5319185256958,4.52468633651733,0.0,0.0,1.0,0.261493712663651,6.0,0.0,0.0,6.0,0.0,34.9688529968262,1.14199006557465,10.3502635955811,1.40148568153381,6.0,-0.267500817775726,0.0,1.0,1.19400525093079,0.0,0.5,45.61,211.115921020508,0.0,11.8500003814697,5.0,-216.759307861328,5.79654502868652,0.28464263677597,0.0,1.64795577526093,11.9662551879883,-20.8206195831299,0.650672852993011,16.0,0.0,7.66823387145996,0.0,6.25710821151733,784.039978027344,5.01917791366577,72.0,6.21063280105591,3.44549965858459,246.0,338.337860107422,0.0,8.25508785247803,2.21497464179993,347.382019042969,0.0,0.0,1.25668525695801,0.12290296703577,20.0,0.0,23.1293125152588,14.1846332550049,0.727913200855255,2.0,1.0,0.0,9.0,0.0,0.0,0.530440151691437,7.66016340255737,2.76769995689392,0.0,4.035,0.0,0.0,0.0,115.998443603516,0.0,0.0559016987681389,0.0,0.0,5.0,0.0,505.0,14.0625,0.0,-119.099220275879,7.35,0.0,-11.4399681091309,14.0625,1.0,4.81663516068053,6.0,0.0277777779847383,7.34999990463257,24.4186668395996,4.0,0.0511388927698135,4.81663513183594,11.1448211669922,6.69466495513916,38.7706871032715,0.0,0.0,5.0,0.164240196347237,0.0444417148828506,6.0,4.71636581420898,0.0,0.615771293640137,3.53200483322144,30.9749641418457,0.632231593132019,2.34814858436584,22.121955871582,1.0,0.0258158799260855,1.39078009128571,0.0,31.1289596557617,1.9591121673584,16.0,0.839963138103485,0.0,31.7450771331787,525.035095214844,0.25,2.42052221298218,0.48274952173233,24.7933387756348,1105.55578613281,0.0,3.01045894622803,2.31119966506958,0.254628509283066,1197.79089355469,1.0,0.0,0.89516818523407,1.10064244270325,0.95555830001831,1458.7119140625,0.0,0.0,0.0,3.0,1371.47229003906,32.0,0.117851130664349,45.6100006103516,72.0,87.9800338745117,0.0,3.0,127.22191619873,1010.85333251953,2.33999991416931,0.0,0.0,0.0,0.0,564.141357421875,40.2070426940918,0.0,0.237367153167725,0.0,35.0052528381348,0.384228736162186,0.0,0.0,-0.187085449695587,0.0,0.0,-0.394499629735947,0.0,0.512072622776031,0.0833333358168602,0.143806740641594,-0.0378933064639568,0.142258897423744,-0.082731194794178,0.0,2.0,0.014423456043005,0.0,0.0,0.0,16.0,0.856826364994049,2.0,0.0,0.0,185.901000976562,190.870361328125,16.0,7.79379987716675,241.657996177673,0.260456949472427,2.0,0.0,2.19612693786621,1.0,0.0,0.375,0.0,74.3812026977539,6.0,1.64338898658752,0.0
-InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,12.0,2.3292121887207,0.0,4.32963848114014,9.0,0.0,0.0,69.314,1.49500000476837,13.2848777770996,0.0,0.499451071023941,0.0,0.0,0.0,0.0,3.0,0.283431828022003,7.86917734146118,1.52130937576294,0.0,0.0,2.0,0.295694619417191,6.0,0.0,0.0,9.0,0.0,15.9999361038208,0.571114242076874,9.53984546661377,0.732654929161072,6.0,-0.314549595117569,0.0,3.0,0.738219618797302,0.0,0.5,78.9,218.173629760742,0.0,11.8900003433228,4.0,-438.721984863281,4.08995914459229,0.194255724549294,0.0,1.24625217914581,14.9578189849854,-41.0432090759277,0.463369309902191,20.0,0.0,9.59575366973877,0.0,7.82660627365112,916.059997558594,5.97696113586426,90.0,5.29627513885498,4.66928100585938,354.0,377.011199951172,0.0,11.0235061645508,3.28544139862061,758.126037597656,0.0,0.0,1.86520433425903,0.0620106421411037,27.0,0.0,26.1133117675781,26.3615436553955,1.25108897686005,2.0,1.0,0.0,11.0,0.0,0.0,0.286596477031708,1.54380619525909,1.24249994754791,0.0,1.5832,0.0,0.0,3.0,129.853637695312,3.0,0.0448895953595638,0.0,0.0,5.0,0.0,891.0,18.05,0.0,-261.120666503906,9.8496,0.0,-24.4282970428467,18.0499992370605,0.0,6.12,6.0,0.0277777779847383,9.84959983825684,166.755081176758,4.0,0.0277777779847383,6.11999988555908,11.3802108764648,6.18588733673096,40.1206893920898,0.0,0.0,5.32192802429199,0.345648378133774,0.280173599720001,12.0,3.64720773696899,0.0,0.633435487747192,2.26876330375671,24.6468143463135,1.27376568317413,1.45283901691437,22.9888286590576,3.0,0.0442913584411144,0.817119419574738,0.0,30.31223487854,2.35373115539551,20.0,0.387391597032547,0.0,32.2019500732422,428.429748535156,0.0833333358168602,3.59164381027222,0.204248741269112,32.9776573181152,920.075134277344,0.0,2.4896399974823,4.83167171478271,0.146454155445099,1016.77294921875,0.0,0.0,1.03224515914917,1.79132831096649,0.719826400279999,1289.36865234375,0.0,0.0,0.0,6.0,1331.41723632812,36.0,0.248005643486977,78.9000015258789,90.0,89.452507019043,0.0,6.0,158.837585449219,1196.66528320312,2.33999991416931,0.608220219612122,0.0,0.0,0.0,1196.84802246094,46.3999290466309,0.0,0.850766003131866,0.0,67.4047546386719,0.366564482450485,0.0,0.0,-0.526425659656525,0.0,0.0,-0.737118899822235,0.0,0.85690426826477,0.0833333358168602,0.116195566952229,-0.0689587667584419,0.096225045621395,0.202155575156212,0.0,2.0,-0.578171849250793,0.0,0.0,0.0,20.0,3.14114594459534,6.0,0.0,0.0,224.391357421875,451.225128173828,20.0,15.6899919509888,264.147993087769,0.15619558095932,2.0,0.0,4.59189653396606,0.0,0.0,0.45,0.0,71.9337005615234,9.0,0.823803842067719,0.512992799282074
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,6.0,0.0,0.0,0.0,3.0,0.0,0.0,40.9446,0.699000000953674,6.28168487548828,0.0,0.50503134727478,0.0,0.0,0.0,0.0,3.0,0.460940331220627,2.94861555099487,0.63740748167038,0.0,0.0,0.0,,0.0,0.0,0.0,3.0,0.0,,0.654698491096497,,0.652071237564087,0.0,,0.0,6.0,0.734403192996979,0.0,0.333333343267441,147.18,265.660797119141,0.0,,0.0,-272.579559326172,,0.102049119770527,0.0,1.43368864059448,11.5854215621948,-30.1002769470215,0.467716932296753,15.0,0.0,6.9135913848877,0.0,6.71939659118652,231.119995117188,4.6449236869812,72.0,1.5,3.08827424049377,147.0,179.245559692383,6.37712240219116,0.0,2.83909130096436,183.913772583008,0.0,0.0,1.94140303134918,0.163677841424942,21.0,0.0,12.3072423934937,14.8365535736084,0.856304705142975,0.0,0.5,0.0,5.0,3.0,0.0,0.400000005960464,2.74631190299988,-1.65719997882843,0.0,-0.2631,0.0,0.0,0.0,118.194175720215,0.0,0.0500000007450581,0.0,0.0,0.0,0.0,354.0,13.0666666666667,0.0,-121.272384643555,5.36507936507936,0.0,-13.3918046951294,13.0666666030884,0.0,3.5,0.0,0.0316227748990059,5.36507940292358,0.0,0.0,0.0424264073371887,3.5,7.25409173965454,3.59281182289124,20.6927585601807,0.0,0.0,4.90689039230347,0.366923332214355,0.0,4.0,2.65711736679077,0.0,0.402883797883987,1.6722936630249,21.8067417144775,0.413376361131668,1.00931572914124,20.3978710174561,0.0,0.0333475880324841,0.667389750480652,0.0,28.7212791442871,2.99156379699707,15.0,0.266233772039413,0.0,27.6435871124268,444.906372070312,0.0,2.87944531440735,0.113099835813046,26.2201118469238,512.030212402344,0.0,0.0,4.55764055252075,0.106836728751659,590.584045410156,3.0,0.0,1.5,0.0,1.0,793.209838867188,0.0,0.0,0.0,9.0,745.153259277344,21.0,0.5,,72.0,25.4671802520752,0.0,3.0,-86.4152297973633,545.465576171875,0.469999998807907,0.0,0.0,0.0,0.0,456.493347167969,12.197772026062,0.0,0.263083457946777,0.0,44.9368286132812,0.597116231918335,0.0,0.0,-0.214691951870918,0.0,3.0,-0.612667262554169,0.0,0.468774735927582,0.0680413842201233,0.38452285528183,-0.0676553100347519,0.117851130664349,-0.391737699508667,0.0,0.0,0.226417884230614,0.0,0.0,0.0,15.0,2.44490933418274,3.0,1.0,0.0,79.7474899291992,81.8244094848633,15.0,6.6008768081665,216.068996429443,0.112718388438225,0.0,0.0,2.30489683151245,0.0,0.0,0.2,0.0,28.8591003417969,3.0,1.02817261219025,3.1143274307251
-InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,7.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,57.2017,0.776000022888184,9.1448221206665,0.0,0.494270086288452,0.0,0.0,0.0,0.0,2.0,0.460270255804062,6.2709698677063,2.89897584915161,0.0,0.0,0.0,0.0828345492482185,6.0,0.0,3.0,1.0,0.0,31.9720726013184,0.851616382598877,10.2008304595947,1.36096084117889,6.0,-0.328225016593933,0.0,0.0,1.33763945102692,0.0,0.428571432828903,69.81,130.690902709961,2.0,11.9944229125977,6.0,-155.582305908203,6.97246885299683,0.264304965734482,1.0,1.48457360267639,9.3804693222046,-17.381103515625,0.5300332903862,14.0,0.0,6.93265295028687,0.0,6.08063745498657,659.039978027344,5.34399080276489,76.0,4.68483638763428,4.59271669387817,177.0,295.645050048828,0.0,8.68047523498535,3.23723077774048,351.95361328125,3.0,0.0,2.26744174957275,0.120572380721569,17.0,0.0,18.4716911315918,18.3326721191406,1.57757937908173,2.0,0.75,0.0,6.0,0.0,0.0,0.34552201628685,0.00383161008358002,-0.0619000010192394,0.0,2.6864,0.0,0.0,0.0,55.7182312011719,0.0,0.0502961166203022,0.0,0.0,2.0,0.0,293.0,9.2421875,0.0,-66.3303298950195,3.86776859504132,0.212861090898514,-7.41018915176392,9.2421875,1.0,1.76,15.0,0.192339852452278,3.86776852607727,27.3024044036865,4.0,0.215128555893898,1.75999999046326,8.60305976867676,6.02056169509888,32.4683074951172,0.0,0.0,4.80735492706299,0.193687662482262,0.0640396475791931,8.0,4.66793203353882,0.0,0.693455576896667,3.66204619407654,21.2077178955078,0.825531125068665,2.94604754447937,20.3366813659668,0.0,0.0430005304515362,1.62337851524353,0.0,27.4727191925049,1.79911375045776,16.0,1.03595471382141,0.0,20.3868732452393,399.033538818359,0.0,2.91918921470642,0.670545279979706,19.2240390777588,1046.23681640625,1.14471423625946,0.0,3.5646960735321,0.108870349824429,1226.00463867188,0.0,0.0,0.666666686534882,0.0,0.935960352420807,1694.97827148438,0.0,0.0,0.0,2.0,1269.35095214844,27.0,0.16666667163372,,76.0,41.3668022155762,0.0,3.0,164.954132080078,1042.81079101562,2.11999988555908,0.0,0.0,0.0,0.0,507.535919189453,19.97483253479,0.0,0.195644080638885,1.0,35.7137756347656,0.306544423103333,0.240562617778778,0.0,-0.12717941403389,1.0,0.0,-0.364928871393204,0.0,0.688822329044342,0.358304977416992,-0.0122238481417298,-0.0407685600221157,0.537174642086029,0.0627132728695869,0.0,0.0,-0.0218615140765905,0.0,0.0,0.0,16.0,0.505771338939667,3.0,2.0,0.0,126.04411315918,150.050476074219,16.0,7.81587696075439,194.197998046875,0.253031075000763,0.0,0.0,1.77123928070068,0.0,0.0,0.0625,0.0,62.8261985778809,1.0,1.10261297225952,0.0
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,8.0,0.70710676908493,0.0,1.31037068367004,14.0,2.0,0.0,56.7168,0.953999996185303,12.6984786987305,0.0,0.372931122779846,0.0,0.0,0.0,0.0,0.0,0.369274765253067,7.90026617050171,7.17069053649902,0.0,0.0,0.0,0.303630888462067,0.0,0.0,0.0,5.0,0.0,31.972677230835,0.739745199680328,10.4972229003906,0.80246776342392,0.0,-0.324189305305481,0.0,1.0,0.786946952342987,0.0,0.5,99.79,163.383804321289,0.0,11.9984836578369,0.0,-242.916564941406,4.60395860671997,0.216607078909874,0.0,1.3153783082962,11.13782787323,-32.2186012268066,0.573172390460968,14.0,0.0,6.52327442169189,0.0,5.36223173141479,494.070007324219,4.04669427871704,58.0,0.0,2.08585000038147,161.0,345.693450927734,0.0,0.0,1.21754932403564,513.971801757812,1.0,0.0,0.722775995731354,0.0689097717404366,17.0,0.0,22.6656913757324,19.0453681945801,0.380336970090866,0.0,1.0,0.0,7.0,0.0,0.0,0.447005808353424,0.283662766218185,0.532599985599518,0.0,0.3115,0.0,0.0,1.0,83.1749801635742,2.0,0.0706435441970825,0.0,0.0,0.0,0.0,337.0,14.0,0.0,-123.663299560547,7.3125,0.0,-16.4017581939697,14.0,1.0,5.48096885813149,0.0,0.0,7.3125,120.46085357666,0.0,0.0,5.48096895217896,9.33009624481201,4.91400766372681,29.5943088531494,0.0,0.0,4.80735492706299,0.30894747376442,0.236625880002975,9.0,3.19255828857422,0.0,0.679058909416199,1.8198299407959,23.5311241149902,1.00961458683014,0.94701474905014,18.8864231109619,3.0,0.0374115481972694,0.480935782194138,0.0,23.3808555603027,2.22305798530579,13.0,0.123080663383007,1.0,27.8798160552979,388.616424560547,1.13008189201355,2.19790649414062,0.0519884414970875,22.164493560791,718.696838378906,0.333333343267441,0.0,2.36686515808105,0.204176470637321,746.991577148438,1.0,0.471404522657394,0.981125235557556,3.5361020565033,0.763374149799347,879.05810546875,0.0,0.0,0.0,7.0,869.51220703125,27.0,0.288675129413605,99.7900009155273,58.0,81.159896850586,0.0,7.0,182.309661865234,706.517272949219,1.46000003814697,0.0,0.0,0.0,0.0,756.888366699219,41.3401107788086,0.0,0.500825941562653,1.0,51.2639694213867,0.320941060781479,0.0,0.0,-0.35731640458107,1.0,0.0,-0.477170348167419,0.0,0.722450256347656,0.0,0.0755857601761818,-0.0632882341742516,0.0,0.117517948150635,0.0,4.0,-0.0335905402898788,0.0,1.0,0.0,13.0,1.5410578250885,4.0,0.0,0.0,175.984680175781,261.6513671875,13.0,9.6955633163452,206.161997795105,0.217999920248985,2.0,0.0,3.92316269874573,0.0,0.0,0.384615384615385,0.0,53.7678985595703,5.0,0.875049293041229,0.16666667163372
-InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,13.0,0.852802872657776,0.0,4.32350397109985,8.0,4.0,0.0,92.7496,1.15400004386902,12.8913097381592,0.0,0.486592262983322,0.0,0.0,0.0,0.0,0.0,0.34765487909317,5.60807514190674,2.83466768264771,0.0,0.0,0.0,0.286839962005615,6.0,0.0,0.0,6.0,0.0,31.9730739593506,0.662158608436584,10.4955835342407,0.850423991680145,6.0,-0.343953132629395,0.0,0.0,0.922981262207031,0.0,0.461538463830948,185.96,267.427825927734,0.0,11.9962186813354,6.0,-658.910583496094,4.64248180389404,0.0762706845998764,0.0,1.32665979862213,16.5351696014404,-41.0851821899414,0.492412656545639,22.0,0.0,10.4559278488159,0.0,8.98460865020752,834.099975585938,6.480055809021,100.0,3.96540641784668,4.83826780319214,420.0,307.465606689453,0.0,6.8165454864502,3.43329286575317,757.558959960938,2.0,0.0,1.96771156787872,0.16693714261055,28.0,0.0,28.9768981933594,28.7685470581055,1.48136377334595,2.0,0.857142865657806,2.0,12.0,0.0,0.0,0.479077249765396,6.1931300163269,2.48860001564026,0.0,2.642,0.0,0.0,2.0,153.74250793457,0.0,0.0166666675359011,2.0,0.0,0.0,0.0,1189.0,20.0454545454545,0.0,-378.803375244141,10.7142857142857,0.0,-23.6196022033691,20.0454540252686,0.0,7.90842872008325,6.0,0.0277777779847383,10.7142858505249,134.296524047852,4.0,0.0248451996594667,7.90842866897583,13.4924612045288,6.6298041343689,43.8631019592285,0.0,0.0,5.45943164825439,0.398035287857056,0.233602464199066,18.0,4.30932474136353,0.0,0.534821927547455,2.47907018661499,38.7933349609375,1.31773805618286,1.56766033172607,28.6616039276123,4.0,0.0500415302813053,0.95037716627121,0.0,41.601375579834,2.47690725326538,22.0,0.393195003271103,2.0,38.6935348510742,440.596923828125,0.0769230797886848,3.63153743743896,0.235042124986649,48.4480857849121,1360.98071289062,1.67667174339294,1.00394487380981,4.50553750991821,0.115948215126991,1492.92895507812,0.0,0.0,1.48803389072418,2.11601543426514,0.766397535800934,1883.67993164062,0.0,0.0,0.0,10.0,1902.40283203125,36.0,0.0833333358168602,185.960006713867,100.0,126.706108093262,0.0,10.0,40.0377807617188,1855.13806152344,1.67999994754791,0.090909093618393,0.0,0.0,0.0,1416.46960449219,51.8874588012695,0.0,0.74254035949707,4.0,69.8537292480469,0.465178072452545,0.0,0.0,-0.68756365776062,4.0,0.0,-1.14614391326904,0.0,0.573003888130188,0.0833333358168602,0.554872155189514,-0.0714657381176949,0.117851130664349,-0.386142015457153,0.0,2.0,0.212169349193573,0.0,2.0,0.0,22.0,0.328177362680435,8.0,0.0,0.0,176.759963989258,435.515686035156,22.0,16.5388488769531,328.28999710083,0.132010400295258,0.0,0.0,5.13119602203369,0.0,0.0,0.272727272727273,0.0,90.0426025390625,6.0,2.15203833580017,0.090909093618393
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,1.0,0.0,0.0,0.0,1.0,0.0,0.0,7.121,0.0209999997168779,0.956564962863922,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.428624272346497,0.526383459568024,109.358840942383,0.0,0.0,0.0,0.194552898406982,0.0,0.0,0.0,0.0,0.0,16.0059242248535,0.0,2.69605612754822,0.0,0.0,-0.394532114267349,0.0,1.0,0.0,0.0,0.0,17.07,109.358840942383,0.0,11.9889917373657,0.0,-33.5208015441895,2.12494397163391,0.162713825702667,0.0,1.42380809783936,2.0,-33.5208015441895,0.495183855295181,2.0,0.0,1.0,0.0,0.0,7.01000022888184,0.0,2.0,0.0,0.0,2.0,181.835311889648,0.0,0.0,0.0,55.7363739013672,0.0,0.0,0.0,1.96705735033831e-10,0.0,0.0,3.14441394805908,18.7029800415039,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.781632781028748,-0.884100019931793,0.0,-0.1849,0.0,0.0,0.0,31.8446559906006,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,-9.76106071472168,0.0,0.0,-9.76106071472168,2.0,0.0,0.0,0.0,0.0,0.0,109.358840942383,0.0,0.0,0.0,1.11535501480103,0.288675129413605,3.89558601379395,0.0,0.0,2.0,0.44971489906311,0.375553011894226,1.0,0.0,0.0,0.624446988105774,0.0,2.77446913719177,0.191406220197678,0.0,1.33209192752838,0.0,0.0642285570502281,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,181.835311889648,0.0,0.0,0.0,0.0,11.6959047317505,0.0,0.0,0.0,0.347584366798401,5.77306795120239,0.0,0.0,0.0,0.0,0.624446988105774,0.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,17.0699996948242,2.0,1.18300545215607,0.0,1.0,72.4764785766602,0.0,1.46000003814697,0.0,0.0,0.0,0.0,89.2571716308594,0.226440444588661,0.0,0.156959161162376,0.0,52.2237815856934,0.375553011894226,0.0,0.0,-0.0784795805811882,0.0,0.0,-0.115114949643612,0.0,0.6674565076828,0.0,0.0,-0.115114949643612,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,27.6555805206299,1.0,0.0,0.0,52.9493827819824,16.2301063537598,1.0,5.44619846343994,28.0099992752075,1.0,0.0,0.0,0.430181533098221,0.0,0.0,0.0,0.0,6.30700016021729,0.0,1.88161819458799e-10,0.0
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,8.0,0.0,0.0,0.0,15.0,0.0,0.0,77.565,4.50099992752075,13.3448190689087,0.0,0.459341734647751,0.0,0.0,1.0,0.0,3.0,0.406284093856812,8.60038089752197,0.548612952232361,0.0,0.0,0.0,0.219310730695724,0.0,1.0,0.0,8.0,0.0,31.9740753173828,4.59107398986816,12.2781000137329,7.70150947570801,0.0,-0.322603613138199,0.0,0.0,7.24458932876587,0.0,0.5,110.96,97.2242126464844,0.0,11.8900003433228,0.0,-105.503128051758,5.31668376922607,0.233355060219765,0.0,1.38657116889954,11.9497470855713,-8.32869529724121,0.520945370197296,15.0,0.0,6.8284273147583,1.0,6.72487354278564,1015.05999755859,3.41421365737915,66.0,0.75,2.62760186195374,176.0,436.014801025391,0.0,0.0,1.15533006191254,473.142669677734,0.0,0.721124768257141,1.03033006191254,0.109325982630253,16.0,0.0,35.4093475341797,12.4509878158569,0.353553384542465,0.0,1.0,0.0,7.0,0.0,0.0,4.52800750732422,13.6434192657471,3.69370007514954,0.947782635688782,5.1569,0.0,0.0,2.0,51.8437385559082,0.0,0.0,0.0,0.0,7.0,0.0,412.0,15.0,0.0,-56.2583808898926,6.55401662049861,0.0,-4.44118547439575,15.0,2.0,7.875,0.0,0.0,6.55401659011841,4.87593173980713,0.0,0.0,7.875,13.4536924362183,10.2177677154541,43.7766532897949,0.0,0.0,4.90689039230347,0.246200606226921,0.00914398953318596,4.0,12.2639818191528,0.0,0.817672371864319,8.61229228973389,40.5826110839844,0.887299478054047,8.20345878601074,36.3139381408691,0.0,0.0233497321605682,5.30291700363159,0.0,52.6656303405762,2.18566012382507,14.0,5.70128536224365,0.0,36.389705657959,528.363037109375,1.94994282722473,3.0909903049469,1.64316761493683,41.1720733642578,1156.08557128906,0.0,3.59944701194763,2.10485434532166,0.202039510011673,1234.228515625,0.0,0.0,2.48743677139282,0.0,0.990855991840363,1508.74377441406,0.530330061912537,2.29578280448914,0.0,5.0,1294.44665527344,36.0,0.0,110.959999084473,66.0,100.166648864746,1.0,5.0,338.790588378906,1126.73022460938,1.78999996185303,0.5,0.0,0.0,0.0,578.645812988281,45.5973091125488,0.0,0.323013633489609,0.0,20.7796840667725,0.182327643036842,0.0,0.0,-0.255111306905746,0.0,0.0,-0.197853356599808,0.0,0.710717618465424,0.0,0.203384175896645,-0.0156190665438771,0.0,-0.193389430642128,0.0,5.0,0.121190220117569,0.0,0.0,0.0,14.0,0.133560210466385,2.0,0.0,0.0,232.500091552734,252.298126220703,14.0,6.63935232162476,267.272001266479,0.296367108821869,2.0,0.0,3.28550243377686,0.0,0.0,0.571428571428571,0.0,76.9517974853516,8.0,1.45893549919128,0.0
-InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,16.0,1.43587291240692,0.0,4.64039134979248,8.0,0.0,0.0,101.615,1.82599997520447,20.3097057342529,0.0,0.446823060512543,0.0,0.0,0.0,0.0,7.0,0.36898735165596,13.6123762130737,1.13245856761932,1.0,0.0,1.0,,6.0,0.0,0.0,12.0,0.0,,0.750617384910583,,0.984640419483185,6.0,,0.0,5.0,1.17559278011322,0.0,0.5,117.94,253.173889160156,0.0,,7.0,-422.537506103516,,0.252679944038391,7.0,1.26278114318848,19.5267333984375,-31.7156276702881,0.446970790624619,26.0,0.0,12.4002847671509,0.0,10.5030183792114,1850.07995605469,7.44542837142944,118.0,13.2283449172974,5.94012260437012,602.0,463.110168457031,0.25,12.7224225997925,4.70700168609619,772.913146972656,0.0,0.0,3.42326045036316,0.103736467659473,36.0,0.0,31.6229686737061,19.7654190063477,2.19306755065918,4.0,1.0,0.0,15.0,2.0,0.0,0.420629739761353,0.86694723367691,0.931100010871887,0.0,5.9339,0.0,0.0,1.0,181.34440612793,1.0,0.0478688888251781,0.0,0.0,2.0,0.0,1863.0,24.0384615384615,0.0,-302.656890869141,13.2231404958678,0.0,-22.7173976898193,24.0384616851807,0.0,8.71005917159763,6.0,0.020833333954215,13.2231407165527,44.1412010192871,2.0,0.0418704636394978,8.71005916595459,15.1030654907227,8.70460224151611,54.6950302124023,0.0,0.0,5.70043992996216,0.226023584604263,0.0616252757608891,17.0,5.91627931594849,0.0,0.64654541015625,3.82730865478516,31.3667907714844,1.07905948162079,2.55548405647278,29.5425109863281,1.0,0.0275943875312805,1.68630254268646,0.0,38.6448822021484,3.08633852005005,26.0,1.02587997913361,0.0,42.0888671875,672.142822265625,0.0625,4.62620306015015,0.63264262676239,47.7721710205078,1330.12426757812,0.0,3.54737591743469,7.08583450317383,0.174224615097046,1474.01574707031,0.0,0.0,1.56771421432495,1.35085594654083,0.938374698162079,1877.1064453125,0.0,0.0,0.0,6.0,2014.11572265625,50.0,0.383276641368866,94.5800018310547,118.0,252.799453735352,0.0,2.0,209.936279296875,1967.27160644531,2.55999994277954,0.0,0.0,0.0,0.0,1195.45068359375,100.838043212891,0.0,0.386456578969955,0.0,51.4810485839844,0.35345458984375,0.0,0.0,-0.135092437267303,0.0,2.0,-0.58990216255188,2.0,0.672070503234863,0.0555555559694767,-0.0165358185768127,-0.0442780070006847,0.142717450857162,-0.00755815440788865,0.0,2.0,0.0452958308160305,6.0,0.0,0.0,26.0,2.25740122795105,1.0,0.0,0.0,331.718414306641,553.625366210938,26.0,14.1576547622681,340.205991744995,0.161645844578743,8.0,0.0,4.59047269821167,0.0,0.0,0.461538461538462,0.0,70.4521026611328,12.0,2.10685729980469,2.07621812820435
-InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,11.0,0.0,0.0,33.2407188415527,3.0,0.0,11.3824100494385,117.7689,0.0540000014007092,18.298942565918,0.0,0.533968329429626,1.0,0.0,1.0,0.0,0.0,0.412772327661514,12.4121837615967,1.52752208709717,1.0,0.0,6.0,,6.0,2.0,0.0,1.0,0.0,,4.47846221923828,,7.35136604309082,6.0,,0.0,3.0,10.6620197296143,0.0,0.454545468091965,203.05,312.229125976562,3.0,,8.0,-1213.60681152344,,0.258725464344025,2.0,1.43420112133026,25.6518173217773,-78.5964431762695,0.487460434436798,34.0,0.0,15.610725402832,0.0,16.2487964630127,2359.1201171875,14.2458972930908,198.0,1.0,13.4533796310425,616.0,429.604644775391,0.0,6.67383241653442,10.9685115814209,1669.8349609375,7.0,0.844213604927063,7.58956289291382,0.104424349963665,83.0,0.0,28.6645545959473,42.8139190673828,5.71649074554443,4.0,0.833333313465118,0.0,10.0,0.0,0.0,2.07464027404785,10.396110534668,-3.22429990768433,0.096824586391449,-2.1639,0.0,0.0,0.0,231.622116088867,1.0,0.663078248500824,1.0,0.0,1.0,0.058705773204565,2696.0,27.0460189919649,0.0,-900.294494628906,8.79084287200832,0.0,-58.3055000305176,27.0460186004639,0.0,3.51734072022161,6.0,0.0837651267647743,8.79084300994873,324.808776855469,2.0,0.275249153375626,3.51734066009521,19.0305862426758,10.562237739563,64.9874496459961,0.0,0.0,6.08746290206909,0.217275008559227,0.437845766544342,15.0,9.58513164520264,0.0,0.579111754894257,7.38569402694702,49.4029502868652,2.25095582008362,6.01271295547485,42.6053047180176,8.0,0.0577136278152466,4.43105220794678,0.0,73.2652435302734,10.8556604385376,37.0,2.89141702651978,6.0,102.415489196777,417.024993896484,0.650697648525238,21.2103939056396,1.93312275409698,127.433067321777,3037.45874023438,0.0,0.812641024589539,36.0773658752441,0.0563883185386658,3883.44995117188,1.0,0.0,4.28878307342529,9.74951362609863,0.562154233455658,6366.54833984375,0.262891709804535,1.59069108963013,1.0,10.0,7939.1787109375,56.0,1.99774813652039,201.850006103516,198.0,193.263854980469,0.0,10.0,117.375518798828,7994.6630859375,2.55999994277954,0.0,0.254297226667404,0.0,1.0,2883.44189453125,80.6649017333984,0.0,0.962012469768524,8.0,121.410362243652,0.420888245105743,0.0,0.25,-0.161313682794571,7.0,0.0,-1.63595521450043,0.0,0.798093438148499,0.151780605316162,-0.00809720903635025,-0.105948865413666,0.679380238056183,-0.364670753479004,0.0,3.0,-0.260594606399536,0.0,5.0,0.0,37.0,1.29108500480652,10.0,0.0,0.0,318.695220947266,1238.73999023438,37.0,31.7608089447021,471.699988365173,0.0996971055865288,0.0,0.0,3.97590279579163,1.0,0.0,0.027027027027027,0.200000002980232,93.9814987182617,1.0,1.91085517406464,6.59288120269775
\ No newline at end of file
+SMILES,Kier1,ATSc2,Wnu1.unity,RPCS,Kier2,ATSc3,WT.unity,khs.aaCH,HBD2,SPC-4,BCUTc-1h,ATSc4,Wnu2.unity,VCH-5,SPC-5,MDEC-22,Kier3,khs.dsssP,nRotB,VCH-6,SPC-6,MDEC-23,ATSc5,nHBAcc,RPSA,khs.ssO,khs.sCl,AMR,VCH-7,ECCEN,VPC-4,VPC-5,khs.dO,PNSA-1,VPC-6,BCUTc-1l,XLogP,SCH-5,PNSA-2,AliphaticOHGroups,SCH-6,PNSA-3,MDEO-11,SCH-7,Weta2.unity,ALogp2,nAtomLC,nAtomLAC,bpol,WA.unity,MDEO-12,WK.unity,khs.ssS,FPSA-1,khs.dS,FractionRotatableBonds,Weta3.unity,FPSA-2,ZagrebIndex1,khs.sOH,MolecularWeight,FPSA-3,geomShape,NumberOfHal,MolarRefractivity,khs.ssNH,LogP,SC-3,Weta1.unity,Wlambda2.unity,SC-4,MDEC-33,SC-5,MDEC-34,fragC,SP-4,BCUTw-1h,Wlambda3.unity,ATSm1,khs.sssN,THSA,ATSm2,SP-5,TopoPSA,ATSm3,SP-6,WPATH,VP-0,ATSm4,SP-7,BCUTw-1l,RNCG,nAtom,apol,VP-1,ATSm5,C1SP2,MDEN-12,MDEO-22,ATSp3,VP-2,BCUTp-1h,C1SP3,ATSp4,C2SP2,VP-3,RPCG,WPSA-1,ATSp5,VP-4,MDEC-11,WPSA-2,FNSA-1,C2SP3,MDEC-12,HydrophobicGroups,DPSA-1,WV.unity,WPSA-3,FNSA-2,nAtomP,VP-5,DPSA-2,MDEC-13,FNSA-3,VP-6,BCUTp-1l,DPSA-3,PPSA-1,Wlambda1.unity,RHSA,VP-7,khs.sssCH,PPSA-2,MLogP,VC-3,PPSA-3,VC-4,PetitjeanNumber,VC-5,TPSA,KierShape1,WNSA-1,ALogP,khs.ssCH2,WNSA-2,KierShape2,RNCS,HBA1,RotatableBonds,PolarSurfaceArea,KierShape3,WNSA-3,WD.unity,MDEN-22,HBA2,khs.dsN,topoShape,ATSc1
+InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,14.9173555374146,-0.204527392983437,0.159283027052879,1.20135545730591,6.01171875,-0.0625816434621811,11.2509088516235,3.0,0.0,3.48787593841553,0.128000393509865,0.0842152461409569,0.346949100494385,0.114827267825603,6.45834922790527,7.63563060760498,3.12244892120361,0.0,3.0,0.250441700220108,8.3285026550293,10.8951015472412,-0.0374845713376999,4.0,0.0659331977367401,1.0,2.0,86.92919921875,0.297251284122467,301.0,2.23521614074707,3.84781551361084,0.0,265.453155517578,4.60160636901855,-0.366448760032654,1.83399999141693,0.246399641036987,-429.589111328125,0.0,0.403259873390198,-38.9562873840332,0.0,0.511249542236328,0.395468086004257,3.26452612876892,0.0,0.0,23.5173110961914,38.6361846923828,0.0,0.120325908064842,0.0,0.579572141170502,0.0,0.136363636363636,0.527633965015411,0.937935292720795,108.0,0.0,364.972992897034,0.0394757650792599,0.605236291885376,3.0,81.446,2.0,3.6642,1.74481725692749,0.511981666088104,3.90349268913269,0.102062076330185,2.18224716186523,0.260110020637512,2.0,1064.06994628906,6.47003507614136,78.9183349609375,5.55533695220947,80.5380325317383,1.0,589.758666992188,33.411247253418,4.40848445892334,,53.8253860473633,3.26565074920654,753.0,13.9321451187134,54.1557273864746,2.07287216186523,11.9985208511353,0.226395592093468,36.0,45.0606880187988,8.18894577026367,63.4700775146484,0.0,0.0,0.0,2874.470703125,7.31041860580444,12.5841312408447,2.0,2678.61987304688,5.0,4.8261604309082,0.0881587639451027,231.046997070312,2609.24438476562,4.03802442550659,0.0,373.908813476562,0.420427858829498,2.0,0.0,0.0,100.481811523438,88.7487106323242,15.7370519638062,-0.680388331413269,6.0,2.58812427520752,1021.79034423828,0.0,-0.0616994276642799,1.76239788532257,6.40316152572632,63.8808174133301,365.934967041016,1.79207873344421,0.934066772460938,0.948762476444244,1.0,592.201232910156,2.11999988555908,1.4749641418457,24.9245300292969,0.0510310381650925,0.444444447755814,0.124996617436409,41.6294403076172,14.9173553719008,167.603973388672,1.80680000782013,5.0,-271.237457275391,6.01171875,1.08317816257477,3.0,3.0,39.94,3.12244897959184,-24.5965366363525,1.43508362770081,0.5,4.0,0.0,0.800000011920929,0.422011852264404
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,10.5155553817749,-0.125174596905708,0.102147832512856,0.808746993541718,4.67999982833862,-0.022059790790081,11.8672370910645,0.0,0.0,1.75930559635162,0.0923313945531845,0.0430801846086979,0.15363322198391,0.0,2.1989119052887,9.90748405456543,2.75,0.0,0.0,0.111803397536278,2.88035488128662,8.59655952453613,0.0414571054279804,2.0,0.0243257191032171,0.0,0.0,61.7238006591797,0.167705103754997,200.0,1.33956229686737,1.57294845581055,0.0,49.8972282409668,1.85278844833374,-0.306241393089294,-0.225999996066093,0.0,-42.3027954101562,0.0,0.16666667163372,-4.12771368026733,0.0,0.262891709804535,0.571024179458618,1.89447700977325,0.0,0.0,28.0105533599854,29.0183486938477,0.0,0.308164209127426,0.0,0.892677783966064,0.0,0.0,0.548504412174225,0.756810903549194,70.0,0.0,172.14599609375,0.0341012626886368,0.687874615192413,0.0,54.6724,0.0,2.1044,0.910683631896973,0.437606751918793,1.82320177555084,0.0,1.0,0.0833333358168602,0.0,1187.02001953125,3.51453518867493,14.0040864944458,8.83182239532471,14.7199764251709,2.0,453.619293212891,15.9971113204956,3.00613451004028,,20.6647415161133,1.83991479873657,315.0,9.5512809753418,18.3323707580566,1.04034233093262,11.8999996185303,0.360040009021759,36.0,37.989444732666,5.82355165481567,12.3323707580566,0.0,0.0,0.0,1397.30212402344,4.81365871429443,10.0116062164307,4.0,1250.13012695312,0.0,3.68120312690735,0.0509170144796371,192.960342407227,823.581909179688,2.48398947715759,0.111111111938953,163.591491699219,0.107322245836258,4.0,4.01577949523926,0.0,365.134582519531,60.4048690795898,7.37129545211792,-0.0909876376390457,2.0,1.93499660491943,394.166137695312,0.894427180290222,-0.00887815840542316,1.09885156154633,5.90059566497803,19.9823818206787,415.031799316406,1.21221256256104,0.975674271583557,0.589834570884705,0.0,351.863342285156,2.55999994277954,0.697213590145111,15.8546676635742,0.0,0.444444447755814,0.0625,11.3097333908081,10.5155555555556,23.1986713409424,1.37639999389648,8.0,-19.6677989959717,4.68,2.09960269927979,2.0,0.0,6.48,2.75,-1.91909396648407,1.55713522434235,0.0,2.0,0.0,0.800000011920929,0.197275653481483
+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,16.3718814849854,-0.0928479954600334,0.154583722352982,0.0,6.01171875,-0.105688974261284,10.669581413269,8.0,1.0,5.67183017730713,0.330760270357132,0.0800458118319511,0.233903795480728,0.0,8.12655830383301,8.69190216064453,3.27662110328674,,3.0,0.0555555559694767,11.0436019897461,12.3619976043701,0.043412908911705,1.0,0.0567779652774334,,,94.7104034423828,0.0907718539237976,301.0,3.2610764503479,4.27517080307007,,348.46484375,5.03488159179688,-0.374137967824936,3.36500000953674,0.0,-468.969482421875,1.0,0.16666667163372,-40.1549911499023,0.0,0.25,0.410129547119141,16.7772159576416,6.0,2.0,11.9388628005981,31.1605834960938,0.0,0.208634361624718,,0.32364758849144,,0.142857142857143,0.46744966506958,0.435570001602173,106.0,,361.417990684509,0.0260679330676794,0.744224905967712,5.0,86.1928,0.0,5.5995,2.65470051765442,0.461323916912079,2.49565577507019,0.333333343267441,1.53261888027191,1.51036298274994,3.18108296394348,520.059997558594,5.27759647369385,34.9729804992676,6.52458238601685,59.3382377624512,0.0,485.959259033203,31.0907783508301,4.07032012939453,20.2299995422363,69.7966995239258,2.62091851234436,744.0,13.7354831695557,64.6417007446289,1.85684418678284,11.9985179901123,0.277961194515228,29.0,42.3431358337402,7.45107460021973,60.6526908874512,0.0,0.0,0.0,3077.27563476562,7.37605953216553,13.8308811187744,1.0,3252.53540039062,10.0,4.25868463516235,0.225426197052002,85.9100952148438,2800.99780273438,2.78280520439148,0.0,115.619163513184,0.676352441310883,0.0,0.0,0.0,-181.717742919922,68.6866149902344,6.91955900192261,-0.910245776176453,6.0,1.83735752105713,693.38037109375,0.0,-0.0779387801885605,1.0295535326004,6.2119197845459,53.5854988098145,166.747100830078,1.64934360980988,0.943222045898438,0.785712778568268,0.0,224.410873413086,2.33999991416931,2.46805334091187,13.4305105209351,0.392416596412659,0.5,0.788515388965607,29.252685546875,16.3718820861678,179.533248901367,4.09600019454956,0.0,-241.618682861328,6.01171875,2.98433923721313,1.0,3.0,20.23,3.27662105889352,-20.6883296966553,1.33890306949615,0.0,1.0,0.0,1.0,0.276212781667709
+InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,27.24609375,-0.830695509910583,0.0833158120512962,0.968945801258087,15.0089235305786,0.51707923412323,20.0276470184326,8.0,3.0,3.29952478408813,0.287826865911484,-0.346795171499252,0.298908174037933,0.0,4.86470222473145,9.83304405212402,10.2083330154419,0.0,10.0,0.0561312772333622,6.43344736099243,15.6165952682495,0.371152877807617,10.0,0.2784563601017,3.0,0.0,124.218597412109,0.0902630686759949,676.0,1.17988204956055,1.52087438106537,0.0,257.147888183594,1.69609034061432,-0.375667214393616,0.966000020503998,0.0,-829.853881835938,3.0,0.170103460550308,-50.487922668457,0.381571412086487,0.216506347060204,0.401890426874161,2.81803369522095,12.0,2.0,37.3585548400879,104.701904296875,1.68707680702209,0.213332012295723,1.0,0.642383992671967,0.0,0.3125,0.473065882921219,2.07306718826294,146.0,3.0,424.308992385864,0.0566479787230492,0.820050358772278,0.0,119.8474,0.0,4.1805,1.81173121929169,0.469950675964355,5.98642730712891,0.0,7.11775493621826,0.0833333358168602,0.0,1986.10998535156,7.44694137573242,31.9720726013184,12.3725996017456,43.2145195007324,0.0,518.834228515625,39.6578788757324,5.76913738250732,163.119995117188,54.570484161377,4.00751352310181,2872.0,17.9058933258057,54.6859321594238,3.04761838912964,11.8500003814697,0.116360925137997,53.0,61.9814453125,9.6083583831787,55.7047996520996,1.0,0.0,0.355689316987991,2920.15380859375,6.78241920471191,11.6893901824951,1.0,3026.7626953125,12.0,4.42312240600586,0.0887908041477203,332.144256591797,2989.29223632812,2.99299693107605,0.286178559064865,1071.87817382812,0.357616007328033,0.0,2.85227680206299,0.0,204.765686035156,248.3203125,29.2898044586182,-1.15407919883728,19.0,2.0487334728241,2320.5166015625,3.81638789176941,-0.07021364569664,1.23961889743805,4.5009388923645,91.221305847168,461.91357421875,1.66861963272095,0.721543610095978,0.775148987770081,0.0,1490.66271972656,2.45000004768372,0.73442941904068,40.7333793640137,0.0,0.5,0.0166666675359011,200.227233886719,27.24609375,184.905136108398,1.67869997024536,1.0,-596.715942382812,15.0089232599643,1.94190263748169,11.0,10.0,163.12,10.2083333333333,-36.3039207458496,1.34490704536438,2.06597971916199,11.0,4.0,1.0,0.998324871063232
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,14.4099721908569,-0.194331899285316,0.163918778300285,3.25966835021973,5.17479181289673,-0.0395347066223621,9.4369878768921,0.0,0.0,5.07260036468506,0.269728600978851,-0.0138863427564502,0.209496483206749,0.0372678004205227,5.97718906402588,3.96540641784668,2.65927982330322,0.0,3.0,0.184332758188248,8.53145694732666,6.99928522109985,0.00565024605020881,3.0,0.197497129440308,0.0,4.0,77.7978973388672,0.278502225875854,235.0,5.94472932815552,5.07513189315796,2.0,327.631469726562,5.51774215698242,-0.279619425535202,2.76999998092651,0.0641500279307365,-469.493377685547,0.0,0.347716152667999,-46.0941772460938,0.25,0.615596115589142,0.539644718170166,7.41854190826416,7.0,2.0,17.6948623657227,23.8954124450684,0.0,0.219938546419144,1.0,0.431857794523239,0.0,0.157894736842105,0.491676896810532,0.618848919868469,96.0,0.0,339.993993759155,0.0385209172964096,0.663194715976715,4.0,72.5092,0.0,3.4588,2.13230037689209,0.468074381351471,1.97701585292816,0.20412415266037,4.4615421295166,1.06674861907959,1.85053586959839,478.079986572266,4.82265472412109,34.9720077514648,5.91307258605957,56.8876953125,1.0,462.780578613281,31.5867538452148,4.03859043121338,385.959991455078,73.2724914550781,2.42504143714905,567.0,12.8249940872192,90.4400482177734,1.55934536457062,11.9985313415527,0.194431900978088,27.0,37.9251365661621,7.62444305419922,42.1304550170898,2.0,0.0,0.0,2885.89379882812,8.20241355895996,14.4949722290039,2.0,2677.8310546875,2.0,6.16645097732544,0.188113421201706,143.614349365234,2071.3046875,3.44831490516663,0.0,205.798263549805,0.568142235279083,2.0,0.0,0.0,-78.5913543701172,51.4160270690918,12.8101348876953,-0.814143419265747,5.0,2.69017839431763,826.365966796875,0.0,-0.079931415617466,1.70590054988861,6.02031230926514,68.3080902099609,249.040100097656,1.54689955711365,0.802502870559692,1.16393792629242,3.0,356.87255859375,1.67999994754791,2.80946946144104,22.2139167785645,0.454568654298782,0.5,1.65731203556061,113.890983581543,14.409972299169,188.935745239258,2.72370004653931,2.0,-270.743469238281,5.17479191438763,5.43199300765991,4.0,3.0,62.68,2.65927977839335,-26.5812015533447,1.49939596652985,0.0,4.0,0.0,1.0,0.508817732334137
+InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,11.0769233703613,-0.3445865213871,0.0329264290630817,0.0465848930180073,5.671875,0.368721663951874,11.7949285507202,0.0,2.0,1.09341299533844,0.209966033697128,-0.405190736055374,0.321107476949692,0.0,2.0614230632782,0.16666667163372,3.70370364189148,0.0,2.0,0.0180421955883503,2.38911962509155,1.88988161087036,0.302039384841919,5.0,0.111012674868107,0.0,1.0,48.8867988586426,0.0365953594446182,151.0,0.36317178606987,0.55086213350296,0.0,151.333358764648,0.543477118015289,-0.263485193252563,1.65799999237061,0.0,-214.124740600586,0.0,0.0680413842201233,-23.0252685546875,0.0,0.164266422390938,0.488831669092178,0.717917263507843,3.0,2.0,20.344898223877,33.2868804931641,0.0,0.234474569559097,0.0,0.676639080047607,0.0,0.153846153846154,0.507375717163086,0.957390785217285,58.0,0.0,189.56499671936,0.0364924222230911,0.95812863111496,1.0,50.1564,3.0,0.2324,0.696923434734344,0.279064029455185,3.78743982315063,0.0,1.5,0.0,0.0,573.059997558594,3.18605184555054,34.9693794250488,7.61912393569946,22.5126934051514,0.0,416.047332763672,16.6135902404785,2.07997059822083,,23.7368316650391,1.4998060464859,260.0,8.51988410949707,20.7315120697021,0.610650420188904,11.9985513687134,0.185512274503708,27.0,29.3351020812988,4.72588682174683,23.0715236663818,0.0,0.0,0.0,988.957946777344,2.85856318473816,9.18139171600342,4.0,910.088134765625,0.0,1.61436033248901,0.123441681265831,148.201095581055,729.260864257812,1.15374362468719,0.125,209.692840576172,0.323360919952393,0.0,1.51185786724091,0.0,165.334686279297,56.2888450622559,7.99276494979858,-0.457530111074448,7.0,0.649015843868256,662.184997558594,1.42275726795197,-0.049199141561985,0.399184584617615,5.23425388336182,40.1037750244141,316.668060302734,0.388364881277084,0.888987302780151,0.129548981785774,1.0,448.060272216797,1.57000005245209,0.275466829538345,17.0785064697266,0.0,0.5,0.0,51.9540901184082,11.0769230769231,70.8242263793945,0.847299993038177,2.0,-100.21068572998,5.671875,2.54612493515015,3.0,2.0,69.19,3.7037037037037,-10.775857925415,1.27527141571045,4.0612621307373,3.0,2.0,1.0,0.364419013261795
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,11.0769233703613,-0.167006641626358,0.0404595732688904,3.76628184318542,5.02422142028809,-0.18852624297142,7.97251510620117,3.0,1.0,1.64910209178925,0.285528987646103,0.202839002013206,0.244562804698944,0.0,2.01554727554321,2.33481526374817,3.70370364189148,0.0,3.0,0.0240562614053488,2.54828882217407,7.61591911315918,-0.0449024625122547,2.0,0.281807363033295,1.0,2.0,53.1162986755371,0.0643754005432129,155.0,0.649613857269287,0.807590544223785,1.0,283.349090576172,0.802930772304535,-0.333451598882675,1.59200000762939,0.0,-355.956665039062,0.0,0.0680413842201233,-47.1653099060059,0.5,0.184195280075073,0.481360822916031,1.20626294612885,5.0,2.0,10.2732419967651,13.5816831588745,0.666666686534882,0.286233216524124,0.0,0.394506931304932,0.0,0.230769230769231,0.547311246395111,0.495598435401917,60.0,1.0,214.99099445343,0.040718998759985,0.864816009998322,2.0,47.6505,0.0,1.1221,1.09929239749908,0.310191065073013,1.94978058338165,0.0,2.18224716186523,0.117851130664349,0.0,205.050003051758,2.70435452461243,34.970157623291,5.70016956329346,30.7489147186279,0.0,336.088470458984,18.2318420410156,2.00735235214233,46.5299987792969,27.2418785095215,1.305624127388,266.0,7.97065448760986,27.9520568847656,0.440141081809998,11.9985437393188,0.265203535556793,19.0,24.8467578887939,4.1460108757019,25.5642414093018,1.0,0.0,0.0,954.267883300781,3.10079336166382,9.44884300231934,1.0,828.989013671875,6.0,1.77554035186768,0.227248057723045,86.3932800292969,529.8056640625,1.1948025226593,0.0,108.531364440918,0.605493068695068,0.0,0.0,0.0,-98.7339630126953,25.1392078399658,8.91707515716553,-0.760649263858795,7.0,0.64647251367569,587.879028320312,0.0,-0.100788280367851,0.354987353086472,3.68154907226562,66.220344543457,184.615142822266,0.322564572095871,0.718192636966705,0.0826339572668076,0.0,231.922348022461,1.78999996185303,0.476120948791504,19.0550346374512,0.0,0.5,0.0385758392512798,131.875778198242,11.0769230769231,132.597244262695,1.09829998016357,1.0,-166.574981689453,5.0242214532872,3.0739471912384,2.0,3.0,49.36,3.7037037037037,-22.0716781616211,1.33886313438416,0.0,3.0,0.0,1.0,0.430065751075745
+InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,18.7810649871826,-0.226721212267876,0.157451927661896,0.0,6.62224864959717,-0.0147260650992393,15.0295448303223,3.0,0.0,5.66123580932617,0.436459273099899,-0.0769924074411392,0.30255538225174,0.0481125228106976,8.05831909179688,3.81499123573303,4.06559991836548,0.0,5.0,0.226064890623093,11.2497844696045,14.5546579360962,0.0597031563520432,3.0,0.159849733114243,1.0,0.0,82.3193969726562,0.322794586420059,404.0,2.23980665206909,2.90940475463867,3.0,264.091522216797,3.58173418045044,-0.29720264673233,1.64499998092651,0.117851130664349,-521.080627441406,0.0,0.411054402589798,-47.9362449645996,0.814325273036957,0.719620048999786,0.232246458530426,0.27447122335434,4.0,0.0,29.7903118133545,66.8713226318359,0.516459047794342,0.154994502663612,0.0,0.606205642223358,0.0,0.192307692307692,0.576026856899261,1.19610822200775,134.0,0.0,347.228992462158,0.0300950389355421,0.891151547431946,3.0,76.5085,1.0,4.2861,3.76160454750061,0.499098718166351,4.54726982116699,0.577350258827209,8.50727558135986,1.11541044712067,1.69891178607941,1212.08996582031,6.60681915283203,31.9720726013184,8.1158447265625,38.0917510986328,0.0,563.432495117188,37.5815582275391,5.03832149505615,,51.6867256164551,3.714524269104,1255.0,13.2194185256958,51.4854469299316,2.29185461997986,11.9974021911621,0.150472268462181,40.0,45.9476890563965,8.4912281036377,57.2038764953613,0.0,0.0,0.0,2799.35864257812,7.33503913879395,12.4853191375732,2.0,2849.39086914062,5.0,4.6666431427002,0.210989639163017,272.64013671875,2770.7919921875,3.34725308418274,0.0,537.947998046875,0.393794387578964,3.0,1.12478840351105,0.0,142.449981689453,169.233840942383,13.5352020263672,-0.776998221874237,11.0,2.25339484214783,1323.23022460938,1.69891178607941,-0.0714791044592857,1.35009622573853,3.79495692253113,68.1189727783203,406.54150390625,2.36643099784851,0.840150237083435,0.71968138217926,3.0,802.149597167969,2.11999988555908,1.40758347511292,20.1827259063721,0.0857578963041306,0.5,0.303021281957626,107.200508117676,18.7810650887574,177.108489990234,0.523899972438812,2.0,-349.453887939453,6.622248661511,2.4340386390686,4.0,5.0,85.62,3.75887573964497,-32.1476287841797,1.30737197399139,0.0,5.0,0.0,1.0,0.678459644317627
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,18.0499992370605,-0.570042788982391,0.101538628339767,0.629757761955261,8.44444465637207,0.51184868812561,14.2051839828491,3.0,0.0,3.14252614974976,0.458938151597977,-0.223836541175842,0.394215285778046,0.0,5.32646226882935,3.54556488990784,5.37890625,1.0,7.0,0.0240562614053488,6.23861980438232,8.86721420288086,-0.117841273546219,4.0,0.0634994357824326,3.0,3.0,84.4343032836914,0.0665826052427292,300.0,1.1301417350769,1.66108536720276,1.0,310.57421875,1.78663325309753,-0.28439337015152,3.48799991607666,0.0,-498.684722900391,0.0,0.0680413842201233,-36.1816329956055,0.0,0.175366476178169,0.437109380960464,8.22198295593262,12.0,2.0,30.7508983612061,58.520336151123,1.5,0.128184571862221,0.0,0.545722782611847,0.0,0.241379310344828,0.51788729429245,0.876259565353394,144.0,0.0,409.637989044189,0.0264485627412796,0.757130801677704,5.0,97.222,0.0,6.3872,1.75390350818634,0.426662147045135,5.59990072250366,0.176776692271233,3.14734530448914,0.164266422390938,0.0,776.080017089844,5.15679597854614,34.9710578918457,7.16290855407715,51.8865509033203,0.0,640.254272460938,36.5924949645996,3.31582164764404,54.5699996948242,47.470386505127,2.15991997718811,818.0,13.4294443130493,53.6107788085938,1.08687102794647,11.9985237121582,0.176493629813194,34.0,43.8331031799316,7.35693740844727,64.8224487304688,1.0,0.0,1.5,1640.80187988281,4.93237924575806,10.6680402755737,4.0,1699.55114746094,6.0,3.21914744377136,0.285794585943222,255.070953369141,1523.41186523438,2.32110929489136,0.16666667163372,409.563903808594,0.454277187585831,0.0,2.46101760864258,0.0,62.5183219909668,130.581451416016,12.3620634078979,-0.729426622390747,13.0,1.30274033546448,1097.75427246094,1.21331775188446,-0.0529229119420052,0.725354433059692,3.79929685592651,54.2636375427246,373.092529296875,1.44237494468689,0.936500549316406,0.328407287597656,0.0,599.069519042969,1.89999997615814,0.666405558586121,18.0820026397705,0.0186432246118784,0.5,0.0642559081315994,43.4124488830566,24.2711058263971,212.329254150391,2.86739993095398,2.0,-340.934173583984,9.87128177393186,2.04069328308105,5.0,7.0,94.88,5.79561042524005,-24.7361812591553,1.38165879249573,0.0,1.0,0.0,1.0,0.617927670478821
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,9.09090900421143,-0.0862094461917877,0.0146303735673428,0.580259323120117,4.79289960861206,0.00200196006335318,11.7118949890137,4.0,0.0,0.925812005996704,0.0756688937544823,0.0071904007345438,0.121495500206947,0.0,1.17459428310394,6.67872285842896,2.84444451332092,0.0,2.0,0.0277777779847383,1.19574868679047,7.00378656387329,-0.000763180374633521,0.0,0.0502709001302719,1.0,0.0,52.4303016662598,0.027377737686038,125.0,0.313275456428528,0.347867757081985,0.0,128.568130493164,0.290380626916885,-0.377474039793015,2.64599990844727,0.0,-94.3039627075195,0.0,0.0833333358168602,-12.4006204605103,0.0,0.117851130664349,0.413788944482803,2.61307215690613,3.0,3.0,15.0344839096069,16.374231338501,0.0,0.397905588150024,0.0,0.705643951892853,0.0,0.181818181818182,0.537647247314453,0.517585635185242,48.0,0.0,136.108996391296,0.034236416220665,0.853033244609833,0.0,47.702,0.0,2.7283,0.40824830532074,0.210443928837776,1.42294251918793,0.0,0.333333343267441,0.0,0.0,419.010009765625,2.33665585517883,15.9979438781738,10.1176023483276,11.7744693756104,0.0,414.820404052734,11.6641836166382,1.69104409217834,9.22999954223633,13.6641836166382,0.971404492855072,170.0,6.87234973907471,12.6641836166382,0.554737865924835,11.9962491989136,0.475335121154785,23.0,26.4035167694092,3.63309836387634,8.33209228515625,0.0,0.0,0.0,706.748291015625,2.27315974235535,8.75016307830811,1.0,609.726684570312,7.0,1.47491872310638,0.102505601942539,134.619003295898,369.006317138672,0.907471597194672,0.125,98.7422332763672,0.294356048107147,0.0,3.32753610610962,0.0,179.641342163086,30.5530033111572,6.53144121170044,-0.215908408164978,9.0,0.535497665405273,320.373779296875,1.09204828739166,-0.0283911526203156,0.243633925914764,4.72514009475708,27.354320526123,308.20947265625,0.171349391341209,0.949729084968567,0.118634916841984,0.0,226.06982421875,2.45000004768372,0.164266422390938,14.9537000656128,0.0,0.5,0.0,21.9572048187256,9.09090909090909,56.1556816101074,1.61650002002716,0.0,-41.1898574829102,4.79289940828402,10.4370307922363,1.0,2.0,9.23,2.84444444444444,-5.41631317138672,1.16188013553619,0.0,1.0,0.0,1.0,0.151841133832932
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,26.0357151031494,-0.325496315956116,0.084089919924736,0.240817368030548,15.7889270782471,0.176267266273499,24.1176147460938,4.0,0.0,2.93108129501343,0.271442472934723,-0.079048827290535,0.24942022562027,0.0,4.20715475082397,16.3074645996094,10.053539276123,0.0,16.0,0.0277777779847383,5.50676584243774,19.6782150268555,-0.295006543397903,4.0,0.0749198794364929,2.0,0.0,77.5813980102539,0.0277777779847383,690.0,1.36898148059845,1.51242673397064,2.0,156.411712646484,1.42923772335052,-0.315833210945129,9.04199981689453,0.0,-324.304016113281,0.0,0.0833333358168602,-18.8821640014648,0.200000002980232,0.096225045621395,0.31200698018074,3.17837572097778,11.0,7.0,47.289867401123,141.491470336914,1.26491105556488,0.249867394566536,0.0,0.802278161048889,0.0,0.571428571428571,0.494401127099991,1.66344344615936,124.0,0.0,352.259990692139,0.0303637199103832,0.803496181964874,0.0,113.619,0.0,6.43300000000001,1.15181839466095,0.388573557138443,6.01542139053345,0.0,5.00828838348389,0.248005643486977,0.0,3600.0400390625,6.11735105514526,15.9979391098022,16.074146270752,31.0978755950928,0.0,731.802551269531,29.9925518035889,4.73459577560425,52.5999984741211,37.5414886474609,2.94688487052917,2388.0,18.1681632995605,42.6492881774902,1.70861983299255,11.8900003433228,0.150228843092918,66.0,70.7861328125,10.9991140365601,43.9776573181152,2.0,0.0,0.200000002980232,2116.28857421875,7.57551145553589,9.83025169372559,6.0,2239.41625976562,0.0,5.35370397567749,0.141805157065392,502.058258056641,2128.32373046875,3.17791032791138,0.544508993625641,1040.96752929688,0.197721853852272,12.0,8.30852031707764,12.0,478.245971679688,361.706665039062,19.001335144043,-0.409956485033035,12.0,2.07339024543762,1640.20324707031,3.53208184242249,-0.0238691624253988,1.06930863857269,5.07698106765747,42.9019737243652,634.657653808594,2.02804827690125,0.925080120563507,0.457961708307266,2.0,1315.89916992188,3.66000008583069,0.635919213294983,24.0198078155518,0.0,0.470588237047195,0.0448895953595638,59.2668228149414,26.0357142857143,123.732513427734,-1.78279995918274,10.0,-256.546997070312,15.7889273356401,0.128350406885147,4.0,16.0,52.6,10.0535395597858,-14.9371013641357,1.1949816942215,0.0,4.0,0.0,0.888888895511627,0.536179184913635
+InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,19.3263893127441,-0.356642156839371,0.131543308496475,0.0,7.92000007629395,0.0519969090819359,14.4545612335205,4.0,0.0,4.20538949966431,0.426041543483734,0.0612847097218037,0.382391184568405,0.0496903993189335,7.96086883544922,5.82961845397949,4.15879011154175,0.0,5.0,0.235039800405502,11.6233434677124,14.4412622451782,-0.257325053215027,3.0,0.15515498816967,1.0,1.0,88.2409973144531,0.4352146089077,355.0,2.60053944587708,4.22801399230957,0.0,413.080993652344,5.40672016143799,-0.366027414798737,3.32200002670288,0.0641500279307365,-791.793640136719,0.0,0.30731725692749,-72.0704193115234,0.0,0.665651738643646,0.418564021587372,12.3868799209595,4.0,2.0,26.2731056213379,62.7026214599609,0.0,0.11454913020134,0.0,0.455915957689285,0.0,0.208333333333333,0.488139033317566,0.873899698257446,118.0,0.0,396.528990745544,0.0222922097891569,0.681444644927979,5.0,83.921,0.0,5.45548,2.49331903457642,0.368208348751068,5.52729654312134,0.288675129413605,6.45510816574097,0.608359217643738,2.12689542770386,1015.08001708984,6.82029151916504,78.9183349609375,7.02586364746094,79.9714202880859,1.0,641.425598144531,34.6786918640137,5.29377841949463,,58.1767959594727,3.83800935745239,1087.0,14.5674390792847,71.5603637695312,2.57373046875,11.9974021911621,0.190919011831284,38.0,46.3048934936523,8.29586887359619,98.3399963378906,0.0,0.0,0.0,2821.77661132812,6.71203279495239,12.0611057281494,3.0,2941.099609375,5.0,5.16219615936279,0.211624026298523,262.798736572266,2770.91625976562,3.99592351913452,0.0,503.732604980469,0.544084012508392,3.0,1.43458831310272,0.0,-66.939208984375,150.996246337891,12.8496589660645,-1.0429003238678,6.0,2.63785648345947,1455.27819824219,0.993219435214996,-0.0949265733361244,1.59174394607544,4.25599956512451,88.9951705932617,346.141784667969,1.90140080451965,0.844844996929169,0.961963832378387,4.0,663.484558105469,2.23000001907349,1.16459262371063,16.9247531890869,0.0155869917944074,0.5,0.332788020372391,117.797210693359,19.3263888888889,313.620513916016,3.51950001716614,2.0,-601.147766113281,7.92,11.2549142837524,2.0,5.0,37.95,4.15879017013232,-54.7175064086914,1.27491140365601,0.0,3.0,0.0,1.0,0.698850095272064
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,7.0,-0.120417557656765,0.20151361823082,0.0,1.85185182094574,-0.170003339648247,3.42407131195068,0.0,2.0,2.5980761051178,0.343333184719086,0.119563356041908,0.284465819597244,0.0,0.577350258827209,0.0,2.66666674613953,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.34872367978096,0.0,3.0,29.2457008361816,0.0,29.0,1.19230616092682,0.376418590545654,0.0,222.997909545898,0.0,-0.36408331990242,0.801999986171722,0.0,-236.184997558594,2.0,0.0,-36.8189239501953,0.5,0.0,0.528837203979492,0.809640049934387,7.0,2.0,4.53962087631226,3.60084009170532,0.0,0.135515421628952,0.0,0.249043703079224,0.0,0.166666666666667,0.617548108100891,0.263771027326584,30.0,2.0,162.378995895386,0.0459721051156521,0.679505407810211,3.0,27.4046,0.0,1.5911,1.65470051765442,0.386317312717438,0.974031209945679,0.288675129413605,0.0,0.866025388240814,1.0,39.0499992370605,0.0,34.9710578918457,1.76004314422607,31.687198638916,0.0,193.397750854492,12.5193958282471,0.0,40.4599990844727,39.4321250915527,0.0,42.0,5.37345790863037,23.5919132232666,0.0,11.998706817627,0.342811048030853,10.0,13.664379119873,2.5059130191803,0.0,0.0,0.0,0.0,425.074951171875,3.28422093391418,10.2115564346313,2.0,205.307388305664,0.0,0.878310084342957,0.298995167016983,21.9607849121094,0.0,0.0,0.0,23.2594451904297,0.750956296920776,0.0,0.0,0.0,-149.043899536133,8.2077989578247,4.05384063720703,-0.795364439487457,0.0,0.0,314.512298583984,0.0,-0.123989515006542,0.0,5.02549982070923,50.4704284667969,73.9540100097656,0.689997017383575,0.651276290416718,0.0,1.0,78.3273086547852,1.12999999523163,1.90012776851654,13.6515045166016,0.420848786830902,0.333333343267441,0.222692251205444,103.554168701172,7.0,66.2196578979492,0.89980000257492,0.0,-70.1355895996094,1.85185185185185,7.06831741333008,2.0,1.0,40.46,2.66666666666667,-10.9334497451782,1.53270268440247,0.0,2.0,0.0,0.5,0.341715097427368
+InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,22.2908096313477,-0.67130446434021,0.0653553530573845,0.0610435679554939,10.518627166748,0.523445844650269,19.5047836303711,4.0,2.0,3.77863430976868,0.288612395524979,-0.682976067066193,0.216250091791153,0.0,6.91750574111938,5.75777912139893,6.84297513961792,0.0,7.0,0.0486111119389534,8.6490707397461,7.11354064941406,0.774102389812469,9.0,0.123070761561394,2.0,1.0,96.6485977172852,0.07408207654953,571.0,1.30600559711456,1.75068759918213,2.0,246.772506713867,1.84213149547577,-0.352581053972244,1.52100002765656,0.0,-703.255615234375,1.0,0.151374712586403,-40.1735000610352,0.94494080543518,0.264858663082123,0.492112755775452,0.00853776000440121,7.0,2.0,37.2121391296387,82.3405303955078,1.04004192352295,0.288795918226242,0.0,0.635543286800385,0.0,0.259259259259259,0.642096400260925,1.81117987632751,128.0,1.0,385.703993797302,0.0520683862268925,0.809091866016388,1.0,93.1855,3.0,2.0237,2.3205931186676,0.370135247707367,4.21791124343872,0.20412415266037,4.09288930892944,0.343443363904953,0.0,1559.11999511719,7.1740927696228,34.9693794250488,14.0121307373047,45.5127906799316,0.0,593.76611328125,41.0039138793945,5.00403213500977,,52.375301361084,3.33839631080627,1797.0,15.3539524078369,57.1450538635254,2.00412178039551,11.9985179901123,0.123650789260864,46.0,52.565860748291,8.92169284820557,58.1687660217285,0.0,0.0,0.100000001490116,2744.28588867188,6.36542463302612,12.0297594070435,4.0,2763.7626953125,6.0,4.01658630371094,0.101201929152012,291.371368408203,2654.77221679688,2.71217250823975,0.200000002980232,830.35400390625,0.364456683397293,0.0,1.09624147415161,0.0,183.55192565918,177.185028076172,23.8712863922119,-1.0386335849762,17.0,1.7058641910553,1929.59997558594,2.71335864067078,-0.059331975877285,0.910924196243286,4.86064481735229,75.428840637207,430.324432373047,1.27474200725555,0.876929223537445,0.483398526906967,2.0,1226.34436035156,1.67999994754791,0.78316992521286,35.2553443908691,0.0323152802884579,0.5,0.0960598140954971,83.3308334350586,22.2908093278464,167.088912963867,0.092399999499321,2.0,-476.172241210938,10.518626734843,0.65498673915863,9.0,7.0,147.5,6.84297520661157,-27.2013530731201,1.50434446334839,3.63872194290161,9.0,2.0,1.0,0.883558392524719
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,18.7810649871826,-0.216624513268471,0.053093820810318,2.18430352210999,9.62975788116455,-0.0241902191191912,19.279483795166,8.0,1.0,2.80429005622864,0.162825703620911,0.0597036592662334,0.205916613340378,0.0,3.71874499320984,21.8486289978027,5.7619047164917,0.0,6.0,0.102622978389263,4.52124500274658,13.3651676177979,-0.114233329892159,4.0,0.152757525444031,0.0,0.0,97.663200378418,0.0958543494343758,638.0,1.15266513824463,1.40609633922577,1.0,187.185684204102,1.45897471904755,-0.30075791478157,0.96100002527237,0.0,-301.509460449219,0.0,0.268728733062744,-28.1053485870361,0.0,0.297409504652023,0.475315392017365,0.00270400010049343,5.0,4.0,31.4915542602539,75.4016189575195,0.0,0.305742174386978,0.0,0.71667218208313,0.0,0.230769230769231,0.522065877914429,1.1543802022934,120.0,0.0,305.226992607117,0.040975671261549,0.754121899604797,1.0,88.3976,0.0,3.2229,1.22850155830383,0.34341111779213,3.96996593475342,0.0,1.28489828109741,0.201184466481209,0.0,1752.05004882812,6.37298536300659,18.9984073638916,14.2858963012695,27.3564777374268,2.0,559.746154785156,28.2433586120605,5.10615491867065,,37.5172233581543,3.22738575935364,1669.0,13.696403503418,36.5169448852539,2.10308742523193,11.8500003814697,0.186584338545799,46.0,52.7684478759766,8.39325332641602,28.5751724243164,2.0,0.0,0.0,2092.19262695312,6.05024814605713,9.46218776702881,5.0,2001.04028320312,9.0,4.38994264602661,0.10095376521349,312.814819335938,1573.30212402344,2.9847207069397,0.0,503.866668701172,0.283327847719193,2.0,0.0,0.0,286.296813964844,152.735305786133,17.885160446167,-0.456370502710342,8.0,2.08001637458801,1064.17175292969,0.0,-0.0425407961010933,1.14152884483337,4.00921106338501,55.1766700744629,473.482482910156,1.02362143993378,0.847242474555969,0.729446649551392,0.0,762.662231445312,3.0,0.546148478984833,27.0713214874268,0.0,0.5,0.0529237762093544,100.922035217285,18.7810650887574,123.667625427246,-0.0520000010728836,7.0,-199.197708129883,9.62975778546713,1.01664209365845,3.0,6.0,37.64,5.76190476190476,-18.5683097839355,1.34079241752625,0.0,3.0,0.0,1.0,0.433755367994308
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,16.0555553436279,-0.347947120666504,0.101247563958168,0.343327075242996,7.55555534362793,0.308358460664749,13.7578096389771,4.0,0.0,2.77902126312256,,-0.193633466959,0.233255743980408,0.0,4.1072244644165,4.34811925888062,5.26748991012573,1.0,7.0,0.0277777779847383,4.10325860977173,5.46568870544434,-0.044901080429554,2.0,0.0359708219766617,3.0,0.0,41.8664016723633,0.0237628296017647,274.0,1.58301293849945,2.44412589073181,2.0,205.331161499023,1.97632420063019,,4.32600021362305,0.0,-274.852111816406,0.0,0.0833333358168602,-22.546070098877,0.5,0.107038088142872,0.380914509296417,2.12926459312439,9.0,2.0,28.6488971710205,46.6052665710449,0.825481832027435,0.249122515320778,0.0,0.655196905136108,1.0,0.388888888888889,0.465616434812546,0.877033233642578,84.0,0.0,277.152997016907,0.0301096308976412,0.808262467384338,0.0,73.655,0.0,4.4449,1.63090085983276,0.384647876024246,3.20908808708191,0.176776692271233,0.333333343267441,0.16666667163372,0.0,718.080017089844,4.29217720031738,,9.15577697753906,34.0105018615723,0.0,574.081970214844,33.4600944519043,2.67718195915222,103.730003356934,41.8285140991211,1.81209897994995,661.0,11.7784557342529,39.6421890258789,1.07488453388214,,0.230430543422699,32.0,38.5751037597656,7.89214563369751,37.3202018737793,0.0,0.0,1.5,1175.302734375,6.06010055541992,,4.0,1146.54284667969,6.0,4.27851963043213,0.22258223593235,232.348190307617,1010.36560058594,3.24698185920715,0.16666667163372,311.016571044922,0.344803094863892,0.0,2.63999533653259,0.0,184.840362548828,101.290145874023,10.6775808334351,-0.461546391248703,14.0,1.36853063106537,797.127746582031,0.63245552778244,-0.0378605686128139,0.787162601947784,,40.4764366149902,390.171508789062,1.39294469356537,0.9640291929245,0.433078467845917,0.0,522.275634765625,1.67999994754791,1.09271574020386,17.9303665161133,0.111803397536278,0.5,0.0124225998297334,21.4207210540771,16.0555555555556,122.275260925293,1.4592000246048,2.0,-163.675170898438,7.55555555555556,0.544679224491119,6.0,7.0,115.41,5.26748971193416,-13.4262456893921,1.23117887973785,0.0,4.0,0.0,1.0,0.454891264438629
+InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,23.2806129455566,-0.373398035764694,0.0601462982594967,0.0,8.02469158172607,0.00934505928307772,21.7654056549072,0.0,0.0,8.00644397735596,0.432584583759308,-0.103439927101135,0.134132564067841,0.407229274511337,9.74153327941895,0.200000002980232,4.6094183921814,0.0,6.0,0.510164797306061,12.9002256393433,6.09323167800903,0.0371392406523228,2.0,0.243220627307892,1.0,1.0,88.0281982421875,0.567346453666687,566.0,2.95671677589417,2.85223865509033,1.0,390.762145996094,3.14197707176208,-0.310498237609863,4.20900011062622,0.496193736791611,-869.576904296875,0.0,0.94334763288498,-64.7446823120117,0.0,1.37877488136292,0.4106285572052,14.3421268463135,7.0,3.0,27.0198974609375,77.9774627685547,0.5,0.354290843009949,0.0,0.466238409280777,0.0,0.214285714285714,0.542996346950531,1.03753685951233,146.0,0.0,404.623987197876,0.0262961369007826,0.902719557285309,8.0,81.559,0.0,5.5518,4.02894496917725,0.496715664863586,2.91944980621338,0.455341815948486,13.4611682891846,1.49606931209564,4.34648895263672,1062.09997558594,6.66667222976685,34.9688529968262,17.5368480682373,46.7760009765625,0.0,554.031494140625,35.0205078125,4.7119140625,26.2999992370605,58.5799865722656,3.28653883934021,1966.0,15.0352993011475,72.014289855957,1.83006012439728,11.9973917007446,0.139476701617241,41.0,46.938102722168,8.0116662979126,56.5101928710938,1.0,0.0,0.0,2160.51586914062,7.21157789230347,10.0097398757935,5.0,2147.04028320312,6.0,4.86746454238892,0.194359228014946,249.883987426758,1825.26159667969,2.70314836502075,0.512992799282074,556.07568359375,0.533761560916901,0.0,1.26753270626068,3.0,-49.4331245422363,166.766540527344,14.0936117172241,-1.18779861927032,6.0,1.76588320732117,1629.1484375,6.60259008407593,-0.0884380042552948,0.955172955989838,3.81365442276001,83.9958572387695,341.329040527344,1.30910861492157,0.756779372692108,0.407919257879257,2.0,759.571594238281,2.23000001907349,1.83852887153625,19.2511692047119,0.180165395140648,0.461538463830948,0.362099081277847,178.059677124023,23.280612244898,286.073547363281,3.78710007667542,1.0,-636.609558105469,8.02469135802469,0.854009687900543,2.0,6.0,26.3,4.30221200804367,-47.3990135192871,1.45034062862396,0.0,2.0,0.0,0.857142865657806,0.867011725902557
+InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,13.9591836929321,-0.136390775442123,0.0430934838950634,0.899009466171265,5.080078125,-0.0201221220195293,10.5210514068604,2.0,1.0,4.05813121795654,0.290326505899429,-0.324326545000076,0.424170672893524,0.0,6.79073429107666,3.41702961921692,2.27555561065674,0.0,1.0,0.0759299695491791,10.9176359176636,15.299859046936,0.262444376945496,4.0,0.327417701482773,0.0,0.0,68.841796875,0.190698266029358,240.0,1.73547291755676,2.52521157264709,2.0,228.811309814453,3.61139154434204,-0.350564539432526,1.21099996566772,0.0,-351.089233398438,0.0,0.156472027301788,-44.1830749511719,0.94494080543518,0.481190651655197,0.427052289247513,0.139128997921944,2.0,0.0,20.4038982391357,29.5778541564941,0.0,0.149551898241043,0.0,0.568478226661682,0.0,0.0476190476190476,0.463155150413513,0.87227588891983,106.0,1.0,249.155993461609,0.0297729671001434,0.64676296710968,1.0,66.215,0.0,1.0113,1.73618686199188,0.251821845769882,4.46272134780884,0.0,11.302638053894,0.53572005033493,0.0,883.049987792969,6.46965074539185,18.9984073638916,5.60494089126587,23.1854400634766,1.0,356.631896972656,23.0766162872314,5.68020391464233,,36.0973320007324,4.28028917312622,600.0,10.5196094512939,40.6512336730957,3.12058901786804,11.9961957931519,0.215743079781532,33.0,38.0381011962891,6.34832191467285,39.4492454528809,1.0,0.0,0.0,2410.76220703125,5.25621271133423,10.7771081924438,2.0,2585.56689453125,5.0,4.06366586685181,0.176460385322571,159.831848144531,2085.69165039062,3.04266119003296,0.0,245.246810913086,0.431521773338318,3.0,1.47342324256897,0.0,72.6201553344727,51.4396476745605,8.37088966369629,-0.66212922334671,9.0,2.40812182426453,813.607177734375,2.21649074554443,-0.0833261236548424,1.54974961280823,4.42281818389893,59.9699745178223,301.431457519531,0.453388750553131,0.672582268714905,0.96431452035904,2.0,462.517974853516,2.45000004768372,0.780680179595947,15.786901473999,0.0,0.428571432828903,0.18280827999115,173.610870361328,13.9591836734694,121.325538635254,-0.372999995946884,3.0,-186.162521362305,5.080078125,7.93205642700195,2.0,1.0,62.13,2.27555555555556,-23.427755355835,1.14202928543091,0.0,4.0,0.0,0.75,0.480063945055008
+InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,15.3900003433228,-0.28415858745575,0.0618702955543995,0.453144878149033,5.78000020980835,0.011766810901463,12.4216680526733,3.0,2.0,5.18725872039795,0.363656044006348,0.0456334538757801,0.211695775389671,0.0279508493840694,6.9371132850647,2.38110160827637,2.88000011444092,0.0,3.0,0.0909911692142487,8.52343082427979,5.42803478240967,-0.185609415173531,6.0,0.264186382293701,0.0,0.0,69.1834030151367,0.128915131092072,251.0,2.35481786727905,2.13377785682678,2.0,173.411895751953,1.98741912841797,-0.330944091081619,0.982999980449677,0.0833333358168602,-317.207214355469,0.0,0.346225053071976,-35.1578979492188,0.650697648525238,0.557809770107269,0.463106334209442,0.367599695920944,3.0,3.0,21.6141052246094,32.684196472168,0.0,0.294825434684753,0.0,0.6583331823349,0.0,0.15,0.529123544692993,1.20423126220703,100.0,1.0,246.160994529724,0.0377250798046589,0.923852026462555,0.0,61.8141,1.0,-0.499399999999999,1.95773088932037,0.311072826385498,2.62961483001709,0.117851130664349,5.9572377204895,1.09384369850159,2.70160007476807,883.059997558594,5.30495119094849,16.0061454772949,9.02352142333984,22.4033718109131,0.0,373.459808349609,21.99338722229,3.89153861999512,,34.1798667907715,2.53646850585938,661.0,10.9675388336182,36.9275665283203,1.77448058128357,11.9885129928589,0.179108411073685,34.0,38.5878944396973,5.95959186553955,32.0934295654297,4.0,0.0,0.0,2047.37646484375,4.95233535766602,10.6894779205322,3.0,1982.95483398438,3.0,3.45281791687012,0.160100445151329,169.589065551758,1575.23657226562,1.81507468223572,1.14471423625946,310.214416503906,0.341666847467422,0.0,1.29161906242371,2.0,160.722961425781,63.3418922424316,9.71812057495117,-0.624981284141541,14.0,1.07149112224579,928.410888671875,5.03355169296265,-0.0692702606320381,0.590678095817566,4.41109037399292,54.3051376342773,334.134857177734,0.768532335758209,0.735813617706299,0.330229431390762,1.0,611.203674316406,2.23000001907349,1.04977834224701,19.1472415924072,0.0721687823534012,0.5,0.465007752180099,134.086944580078,15.39,88.0146484375,-0.606299996376038,0.0,-160.997497558594,5.78,1.95360803604126,5.0,3.0,94.48,2.88,-17.8442764282227,1.30330264568329,1.14471423625946,6.0,1.0,1.0,0.539413750171661
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,8.31999969482422,-0.120427832007408,0.0219275392591953,7.46439170837402,3.0,0.0696611776947975,8.03220081329346,0.0,0.0,2.20885157585144,,-0.0235239528119564,0.340182781219482,0.0942852050065994,4.15471124649048,2.57512259483337,1.171875,0.0,0.0,0.21249720454216,5.49978685379028,6.87156677246094,0.00887194089591503,3.0,0.0125001240521669,0.0,0.0,32.0351982116699,0.33001434803009,134.0,1.27638912200928,2.11804819107056,0.0,176.016204833984,2.40331554412842,,-0.5,0.196418553590775,-153.163299560547,0.0,0.431443691253662,-19.0250930786133,0.0,0.739593327045441,0.492783814668655,0.161684408783913,0.0,0.0,14.7588634490967,15.3836278915405,0.0,0.228417262434959,0.0,0.620790123939514,0.0,0.0,0.504470229148865,0.540190398693085,74.0,0.0,182.18699836731,0.0466116666793823,0.883088409900665,0.0,53.107,1.0,2.2524,0.816229462623596,0.227609187364578,2.7324161529541,0.0,3.53277564048767,0.247525274753571,0.0,420.040008544922,4.85184049606323,,5.12365770339966,20.2077178955078,1.0,458.363586425781,19.5304851531982,3.55030250549316,,30.9512157440186,2.51580548286438,213.0,7.87578678131104,27.1199321746826,1.70147168636322,,0.236001685261726,22.0,28.0411376953125,4.85597991943359,18.1704959869385,0.0,0.0,0.0,1908.05334472656,4.0163311958313,,1.0,1534.40808105469,5.0,3.16962599754333,0.192812129855156,133.749114990234,976.58837890625,2.59290361404419,0.0,116.383918762207,0.379209846258163,0.0,1.27788615226746,0.0,112.133293151855,25.881591796875,10.0424737930298,-0.329975485801697,11.0,1.63940167427063,403.901153564453,1.80720400810242,-0.0409877188503742,0.989389538764954,,40.6606292724609,288.149505615234,0.176126390695572,0.98749989271164,0.54214209318161,0.0,250.737869262695,2.00999999046326,0.564040184020996,21.6355361938477,0.0,0.5,0.123296104371548,5.80212879180908,8.32,81.70068359375,-0.402099996805191,1.0,-71.093147277832,3.0,1.36931216716766,2.0,0.0,58.43,1.171875,-8.83079528808594,1.22486329078674,1.0,4.0,1.0,1.0,0.145797193050385
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,6.0,-0.445845037698746,,,3.20000004768372,0.371464520692825,,0.0,0.0,0.577350258827209,0.304945141077042,-0.193221598863602,,0.0,0.288675129413605,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0346191860735416,3.0,,2.0,0.0,15.5367002487183,0.0,29.0,0.20412415266037,0.102062076330185,1.0,,0.0,-0.342266112565994,-0.741999983787537,0.0,,0.0,0.0,,0.0,0.0,,0.060565210878849,6.0,0.0,19.9224491119385,,1.0,,0.0,,0.0,0.4,,,20.0,0.0,102.992999076843,,0.649633347988129,0.0,21.6245,0.0,0.9366,0.288675129413605,,,0.0,0.0,0.0,0.0,114.040000915527,0.288675129413605,30.973762512207,,13.9738206863403,0.0,,12.9699382781982,0.0,59.0,10.481086730957,0.0,31.0,4.72474479675293,5.32836771011353,0.0,11.9966878890991,,13.0,14.2235507965088,2.65361380577087,1.0,0.0,0.0,0.5,53.4732856750488,1.97474491596222,3.81951498985291,0.0,38.9932022094727,0.0,1.0,,,12.0569543838501,0.25,0.25,,,0.0,0.0,0.0,,,,,4.0,0.0,,0.0,,0.0,2.13974642753601,,,,,0.0,0.0,,1.24000000953674,0.102062076330185,,0.0,0.5,0.0,,6.0,,0.24609999358654,0.0,,3.2,,4.0,2.0,69.67,3.0,,,0.0,3.0,0.0,1.0,0.465965896844864
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,17.3553714752197,-0.195726826786995,0.1351607888937,0.354828715324402,7.51300716400146,-0.0870365798473358,13.6413764953613,8.0,1.0,4.3791937828064,0.30301359295845,0.123690098524094,0.372526347637177,0.0,6.63413238525391,9.9319200515747,3.85484838485718,0.0,5.0,0.0555555559694767,9.03979682922363,15.5791988372803,0.0194542463868856,3.0,0.0843675062060356,1.0,2.0,90.053596496582,0.0907718539237976,320.0,1.5047060251236,1.81020605564117,1.0,309.124267578125,2.07993912696838,-0.371003687381744,1.82099997997284,0.0,-497.994262695312,1.0,0.16666667163372,-35.2394409179688,0.333333343267441,0.25,0.378657519817352,7.12569618225098,7.0,2.0,19.0188980102539,55.8804588317871,0.81649661064148,0.119234643876553,0.0,0.556131422519684,0.0,0.227272727272727,0.400898545980453,0.895918846130371,106.0,1.0,311.078991889954,0.0337038338184357,0.765391290187836,2.0,82.5358,0.0,3.7924,1.66637456417084,0.520947694778442,5.0817723274231,0.096225045621395,2.78208088874817,0.733301997184753,2.87174582481384,876.049987792969,5.64626455307007,34.969856262207,6.71582508087158,38.7489128112793,0.0,637.675720214844,27.2318420410156,4.34582042694092,46.5299987792969,41.5739707946777,2.89583516120911,876.0,12.8574056625366,47.3447151184082,1.83991479873657,11.8500003814697,0.230252236127853,35.0,44.261100769043,7.1542649269104,41.5527610778809,1.0,0.0,0.0,2362.88891601562,5.31753778457642,11.7646942138672,2.0,2526.18823242188,10.0,3.59878826141357,0.188046604394913,269.733459472656,2229.13525390625,2.27206492424011,0.0,434.536285400391,0.443868607282639,0.0,1.70922160148621,0.0,78.1834106445312,132.446868896484,16.3469486236572,-0.715065240859985,6.0,1.59427058696747,1121.94079589844,0.91774445772171,-0.0505999773740768,0.945567429065704,5.05576229095459,58.7118682861328,387.307678222656,1.84377920627594,0.915632486343384,0.489224970340729,0.0,623.946472167969,2.67000007629395,0.816502928733826,23.4724273681641,0.0279508493840694,0.5,0.145252838730812,58.7562255859375,17.3553719008264,215.284027099609,2.66939997673035,1.0,-346.819122314453,7.51300728407908,2.74096059799194,3.0,5.0,46.53,3.85484830458061,-24.5418739318848,1.30050373077393,0.0,3.0,0.0,1.0,0.428665369749069
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,9.55102062225342,-0.0177934914827347,0.0325491577386856,8.45241641998291,4.48148155212402,-0.00858548190444708,9.58747577667236,9.0,1.0,1.44017744064331,0.0926062166690826,-0.00100874260533601,0.23603880405426,0.0,2.34362530708313,12.4071960449219,2.26843094825745,,1.0,0.0598527938127518,3.05891346931458,11.3998241424561,-4.63296273665037e-05,0.0,0.134091153740883,,,61.0769004821777,0.0423489958047867,151.0,0.491756230592728,0.650328814983368,,141.856216430664,0.685604989528656,-0.359803706407547,2.57100009918213,0.0,-123.728240966797,0.0,0.185395404696465,-14.0258827209473,0.0,0.190371423959732,0.531605243682861,3.43175625801086,0.0,0.0,10.9320697784424,18.7636890411377,0.0,0.298559039831161,,0.650574386119843,,0.0714285714285714,0.548378765583038,0.567436695098877,64.0,,160.130995750427,0.0536897219717503,0.730737566947937,0.0,53.5428,,3.0592,0.538451671600342,0.514071583747864,2.26301622390747,0.0,2.38110160827637,0.164266422390938,0.0,420.010009765625,3.60758376121521,15.9949178695679,7.01239490509033,13.7744693756104,,351.532806396484,14.3320922851562,2.79330086708069,20.2299995422363,18.6641845703125,1.37313032150269,240.0,7.14336585998535,17.9962768554688,0.885919213294983,11.8500003814697,0.412481009960175,23.0,28.5899295806885,4.21164083480835,13.9962759017944,0.0,0.0,0.0,1113.91076660156,2.88317441940308,9.63482570648193,0.0,1015.08331298828,10.0,1.9888436794281,0.249726191163063,107.222106933594,706.953125,1.3354606628418,0.0,93.5200576782227,0.349425584077835,0.0,0.0,0.0,122.257308959961,33.3033638000488,8.84868049621582,-0.304772078990936,13.0,0.861140131950378,354.090393066406,0.0,-0.0345490835607052,0.345625728368759,5.38322877883911,35.8222885131836,264.113525390625,0.31206426024437,0.865908861160278,0.18893301486969,0.0,230.36213684082,2.67000007629395,0.220051839947701,21.7964038848877,0.0,0.428571432828903,0.0426901616156101,54.436954498291,9.55102040816327,57.5893325805664,1.85249996185303,0.0,-50.229923248291,4.48148148148148,8.49307441711426,1.0,1.0,20.23,2.26843100189036,-5.69408416748047,1.59405553340912,0.0,1.0,,0.75,0.0548681356012821
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,12.0714282989502,-0.261209905147552,0.0590652525424957,1.99897933006287,5.18559551239014,0.193345576524734,12.152060508728,2.0,1.0,2.48169636726379,0.283317714929581,-0.0716546773910522,0.231772854924202,0.0,3.17625427246094,0.5,3.27272725105286,0.0,2.0,0.020833333954215,3.96793818473816,5.60977554321289,-0.0173166077584028,2.0,0.211066141724586,1.0,0.0,58.3736991882324,0.0710051730275154,168.0,1.13498711585999,1.19711399078369,0.0,121.386779785156,1.24140799045563,-0.325478434562683,2.53699994087219,0.0,-139.568389892578,1.0,0.0555555559694767,-18.025074005127,0.0,0.205950379371643,0.417281895875931,6.40596103668213,5.0,0.0,19.634105682373,32.4792556762695,0.5,0.281871408224106,0.0,0.748629570007324,0.0,0.142857142857143,0.522386014461517,0.860761106014252,66.0,1.0,178.125995635986,0.0481094345450401,0.905209958553314,0.0,57.2688,0.0,2.5344,1.156653881073,0.240372404456139,2.81651782989502,0.0,4.38093566894531,0.272165536880493,0.0,659.030029296875,3.06608533859253,15.9959211349487,8.61777782440186,15.9089260101318,0.0,380.976135253906,15.3286466598511,2.04672574996948,41.8199996948242,21.5455856323242,1.44879221916199,312.0,8.95737648010254,20.8266448974609,0.734461724758148,11.8500003814697,0.28302600979805,29.0,32.0658950805664,4.45737600326538,15.9928302764893,0.0,0.0,0.0,1095.64196777344,3.29031252861023,8.96596717834473,3.0,1026.84265136719,3.0,2.30096840858459,0.246369287371635,174.574691772461,695.541809082031,1.20593225955963,1.22054314613342,200.722930908203,0.251370459794998,0.0,2.41710042953491,0.0,240.126403808594,62.0529861450195,11.2187528610229,-0.289021342992783,10.0,0.64602142572403,555.229919433594,6.93853282928467,-0.0373267233371735,0.362743228673935,4.705153465271,41.2571182250977,361.51318359375,0.717764496803284,0.788933873176575,0.143960177898407,0.0,415.661499023438,2.33999991416931,0.522541344165802,23.2320442199707,0.0,0.5,0.144337564706802,101.923828125,12.0714285714286,58.6176719665527,2.53099989891052,0.0,-67.3975677490234,5.18559556786704,6.45626831054688,3.0,2.0,41.82,3.27272727272727,-8.70430755615234,1.18004035949707,0.0,3.0,1.0,1.0,0.2834792137146
+InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,13.0666666030884,-0.249642416834831,0.103088602423668,3.90721583366394,4.88842964172363,0.231188908219337,12.9299297332764,0.0,1.0,3.52830648422241,,-0.175473555922508,0.185014799237251,0.0612372420728207,4.06979179382324,0.0,3.22560000419617,0.0,3.0,0.0580047480762005,4.62201547622681,0.0,0.048837698996067,5.0,0.129906862974167,0.0,0.0,49.0110015869141,0.146628126502037,182.0,2.49291849136353,2.29290461540222,0.0,111.405418395996,2.24835228919983,,2.59899997711182,0.117851130664349,-150.345901489258,1.0,0.126966953277588,-18.8807888031006,0.0,0.31812247633934,0.44860765337944,3.76592826843262,6.0,0.0,24.8245182037354,37.4778900146484,0.0,0.283922463655472,0.0,0.793576896190643,0.0,0.2,0.688163638114929,1.07096266746521,74.0,1.0,212.192997932434,0.0377566069364548,0.713067293167114,0.0,62.9998,1.0,1.8156,2.10518193244934,0.391456454992294,2.39222836494446,0.288675129413605,1.19055080413818,0.665320515632629,1.21644043922424,814.059997558594,3.11692237854004,,9.20477294921875,23.3421745300293,1.0,469.584564208984,20.1949462890625,1.90789639949799,,32.3356399536133,1.49074363708496,375.0,10.4608125686646,31.3670425415039,0.716743171215057,,0.248495995998383,32.0,35.2774810791016,5.41081285476685,23.5804290771484,1.0,0.0,0.0,1677.45690917969,5.17838335037231,,3.0,1375.05322265625,0.0,3.26831603050232,0.163386583328247,231.14533996582,1131.64526367188,1.75066792964935,2.21366882324219,311.939544677734,0.206423074007034,0.0,0.0,0.0,316.883758544922,79.7587966918945,10.9973764419556,-0.278575897216797,9.0,1.0059118270874,728.338623046875,4.44104909896851,-0.0349842086434364,0.732898950576782,,39.2578239440918,428.289184570312,1.33292841911316,0.87009310722351,0.205664664506912,0.0,577.992736816406,1.78999996185303,1.66592991352081,20.3770370483398,0.25,0.5,0.494389832019806,70.1100311279297,13.0666666666667,60.1249008178711,1.94060003757477,0.0,-81.140869140625,4.88842975206612,6.75842428207397,5.0,3.0,89.85,3.2256,-10.1898593902588,1.52822780609131,1.10520946979523,6.0,2.0,1.0,0.280997186899185
+InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,13.0666666030884,-0.271539956331253,0.071131631731987,1.0765153169632,5.91499996185303,0.20555567741394,13.2219038009644,2.0,1.0,2.28725790977478,0.283318549394608,-0.0877036303281784,0.203610807657242,0.0,3.68419766426086,0.5,3.5,0.0,3.0,0.020833333954215,3.985595703125,5.60977554321289,-0.0316442996263504,2.0,0.170018538832664,1.0,0.0,66.9095993041992,0.0756873562932014,197.0,1.44158387184143,2.15218544006348,0.0,149.348754882812,1.83192503452301,-0.325481832027435,2.20900011062622,0.0,-176.734664916992,1.0,0.0555555559694767,-21.5536022186279,0.0,0.189678534865379,0.395392268896103,5.43216228485107,5.0,0.0,21.9141044616699,37.366138458252,0.5,0.293943166732788,1.0,0.711061060428619,0.0,0.2,0.522611975669861,0.841447472572327,70.0,1.0,210.19299697876,0.0390892252326012,0.813110589981079,0.0,64.3128,0.0,2.9479,1.10028660297394,0.352445840835571,2.69212245941162,0.0,4.38093566894531,0.19245009124279,0.0,690.039978027344,3.79110765457153,31.972677230835,9.5892858505249,23.036678314209,0.0,429.006530761719,19.6682167053223,2.12644124031067,67.120002746582,25.8851547241211,1.65587031841278,380.0,10.1821212768555,29.505786895752,0.803497314453125,11.9984560012817,0.274993181228638,30.0,34.9658966064453,5.79449319839478,21.6626148223877,0.0,0.0,0.0,1440.13098144531,4.01505756378174,11.3436841964722,2.0,1408.74438476562,4.0,3.09059166908264,0.239376842975616,189.975646972656,1048.8349609375,2.20429730415344,1.08738040924072,224.811248779297,0.288938939571381,0.0,2.24936532974243,0.0,218.189376831055,74.867431640625,10.443549156189,-0.341921329498291,10.0,0.854770064353943,611.667846679688,6.31559371948242,-0.0416988767683506,0.55296003818512,4.74230575561523,41.7583122253418,367.538116455078,0.940495550632477,0.829981446266174,0.246362522244453,0.0,434.933166503906,2.23000001907349,0.550634443759918,20.2047080993652,0.0,0.444444447755814,0.176776692271233,87.880355834961,13.0666666666667,77.1964111328125,2.3306999206543,0.0,-91.3518295288086,5.915,5.91277742385864,4.0,3.0,67.12,3.5,-11.1407737731934,1.27045011520386,0.0,4.0,1.0,0.800000011920929,0.299844205379486
+InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,23.2806129455566,-0.223879605531693,0.205281212925911,0.0,9.66686534881592,-0.0263460818678141,15.9942255020142,6.0,1.0,5.39512586593628,0.253821283578873,0.110904671251774,0.364915490150452,0.0,8.64449882507324,3.43386721611023,5.9903998374939,0.0,6.0,0.0481125228106976,11.7879323959351,12.9147500991821,-0.155965179204941,4.0,0.100751139223576,1.0,0.0,114.379302978516,0.106045968830585,520.0,2.16961765289307,2.81161236763,1.0,170.198745727539,2.9533519744873,-0.348608404397964,4.36899995803833,0.0,-323.972869873047,1.0,0.136082768440247,-22.2831344604492,0.200000002980232,0.330804079771042,0.517451286315918,12.7691879272461,10.0,0.0,35.463794708252,81.856460571289,0.31622776389122,0.0723524689674377,0.0,0.775818228721619,0.0,0.214285714285714,0.554348111152649,1.47676801681519,138.0,1.0,340.252991676331,0.0357572287321091,0.846077501773834,0.0,108.7353,0.0,4.7809,3.15124535560608,0.317393809556961,5.83654069900513,0.288675129413605,7.90559387207031,0.788837313652039,2.04899430274963,2434.05004882812,7.56900882720947,15.9969339370728,6.87437105178833,30.0433826446533,1.0,682.709533691406,30.1869125366211,5.33018016815186,62.1300010681152,44.7647819519043,3.12817430496216,1818.0,17.1222381591797,49.259334564209,2.18633794784546,11.8900003433228,0.183012127876282,55.0,61.9962043762207,8.88699150085449,49.8128623962402,2.0,0.0,0.0,3001.64086914062,7.72060489654541,11.1556606292725,6.0,3127.96044921875,7.0,4.23605346679688,0.133283674716949,447.16943359375,2953.65161132812,2.94691467285156,3.35238170623779,851.185852050781,0.224181771278381,0.0,7.29578018188477,0.0,418.802276611328,229.58561706543,20.6099052429199,-0.426729440689087,19.0,1.63872146606445,1445.134765625,11.8224210739136,-0.0293508190661669,0.856932818889618,5.01309537887573,49.4300155639648,589.001037597656,3.28331422805786,0.899248838424683,0.502073585987091,0.0,1121.16186523438,3.32999992370605,1.98922491073608,27.1468811035156,0.223606795072556,0.5,0.255401641130447,76.490234375,23.280612244898,129.21484375,3.57340002059937,0.0,-245.96012878418,9.66686496133254,1.25087463855743,5.0,6.0,62.13,5.9904,-16.917350769043,1.38919317722321,0.0,5.0,1.0,1.0,0.423524558544159
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,7.11111116409302,-0.0189520716667175,0.00691549247130752,4.99289798736572,2.72222232818604,-0.0267242919653654,6.32580423355103,3.0,1.0,1.47827804088593,0.163956075906754,-0.000209629492019303,0.35472896695137,0.0,1.55802857875824,1.65096366405487,1.70414197444916,0.0,0.0,0.0240562614053488,2.07593297958374,5.85380077362061,-0.0197017807513475,2.0,0.284964442253113,0.0,0.0,39.6609001159668,0.0385360643267632,67.0,0.342518478631973,0.306271016597748,0.0,104.03923034668,0.298112750053406,-0.358840972185135,0.180000007152557,0.0,-109.865921020508,0.0,0.0680413842201233,-22.6274700164795,0.0,0.20412415266037,0.532662212848663,2.4121196269989,0.0,0.0,7.42565584182739,9.33612060546875,0.0,0.228766664862633,0.0,0.670810639858246,0.0,0.0,0.552740693092346,0.708379209041595,42.0,1.0,116.078997612,0.0724582821130753,0.612350344657898,0.0,36.9316,0.0,0.5566,0.760079681873322,0.164694428443909,2.24394583702087,0.0,1.65096366405487,0.16666667163372,0.0,217.029998779297,1.81676292419434,15.9949169158936,4.0381121635437,10.4944448471069,0.0,225.984680175781,9.66446208953857,1.33160018920898,72.2699966430664,13.3289251327515,0.504473328590393,84.0,4.83396482467651,11.8823909759521,0.0680413842201233,11.8500003814697,0.339764535427094,17.0,18.8963432312012,2.53899097442627,5.02445030212402,0.0,0.0,0.0,567.394409179688,1.81825315952301,7.89214658737183,0.0,430.126800537109,6.0,1.05158722400665,0.206305131316185,67.0042953491211,150.62841796875,0.572996973991394,0.0,70.7568511962891,0.329189360141754,0.0,0.0,0.0,107.968299865723,16.0583209991455,7.23753643035889,-0.347625523805618,9.0,0.32458508014679,333.746887207031,0.0,-0.0715953260660172,0.0909610167145729,4.93480730056763,45.5276794433594,212.007537841797,0.0437460504472256,0.715035557746887,0.00621129991486669,0.0,223.880966186523,1.78999996185303,0.244108095765114,22.9002075195312,0.0,0.400000005960464,0.0215165745466948,90.0620880126953,7.11111111111111,32.8812637329102,-1.55309998989105,0.0,-34.722770690918,2.72222222222222,9.3180923461914,3.0,0.0,72.27,1.70414201183432,-7.15133905410767,1.25009739398956,0.0,3.0,0.0,0.666666686534882,0.09298737347126
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,16.3718814849854,-0.246836364269257,0.117610573768616,0.0,6.84000015258789,-0.0536391399800777,12.691780090332,4.0,0.0,3.81979632377625,0.190073996782303,0.114303968846798,0.318075507879257,0.0559016987681389,4.62952470779419,4.35397911071777,4.4963264465332,0.0,5.0,0.0600526407361031,6.47435474395752,8.45763683319092,-0.071491114795208,4.0,0.0608899183571339,1.0,1.0,82.2531967163086,0.072150856256485,305.0,1.63339912891388,1.64580571651459,1.0,162.445388793945,1.83555817604065,-0.318038731813431,1.98199999332428,0.144337564706802,-284.382202148438,0.0,0.16666667163372,-21.3369808197021,0.0,0.249296993017197,0.46094623208046,3.18479704856873,8.0,4.0,27.1381397247314,45.629940032959,0.333333343267441,0.173235431313515,0.0,0.712645471096039,0.0,0.238095238095238,0.399655997753143,1.24758040904999,102.0,0.0,277.625993728638,0.03996292501688,0.804473996162415,1.0,75.601,2.0,3.1243,2.32824087142944,0.501676082611084,4.03694438934326,0.288675129413605,2.10257887840271,0.636082768440247,1.4622209072113,1301.06005859375,4.782310962677,34.9688529968262,7.16214799880981,30.3416557312012,1.0,530.8916015625,25.1389274597168,3.61370658874512,,37.5021171569824,2.35476040840149,802.0,12.6985683441162,35.7742614746094,1.45804238319397,11.9943561553955,0.18159806728363,40.0,45.0598602294922,6.92963314056396,32.7127952575684,0.0,0.0,0.0,1977.39721679688,6.18760967254639,10.4659776687622,4.0,1799.701171875,7.0,3.24919033050537,0.108415745198727,227.746765136719,1717.74694824219,1.95267963409424,1.5,398.700897216797,0.287354528903961,0.0,2.93766689300537,3.0,240.422698974609,101.480087280273,12.7713251113892,-0.503052175045013,7.0,1.24813079833984,989.656188964844,3.04879641532898,-0.0377436280250549,0.681388914585114,5.64551162719727,43.9285621643066,402.868103027344,1.49268746376038,0.939110100269318,0.350694715976715,1.0,705.273986816406,2.33999991416931,1.70994091033936,22.5915794372559,0.25,0.444444447755814,0.206168875098228,34.4218902587891,16.3718820861678,91.8325729370117,1.78460001945496,2.0,-160.765090942383,6.84,0.217211678624153,4.0,5.0,57.01,4.49632653061224,-12.0620832443237,1.36227834224701,0.5,5.0,0.0,0.800000011920929,0.467361837625504
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,15.3900003433228,-0.29144275188446,0.099918819963932,0.0,5.78000020980835,0.0519745349884033,13.2576751708984,4.0,0.0,4.40923833847046,0.416743874549866,-0.0421551801264286,0.150873512029648,0.0527046285569668,5.98170328140259,5.15518665313721,3.19113564491272,0.0,3.0,0.172675892710686,7.72555923461914,11.1995935440063,-0.0978613793849945,2.0,0.174151256680489,0.0,2.0,69.720703125,0.240140870213509,276.0,1.81168293952942,2.30941414833069,1.0,315.465515136719,2.41049361228943,-0.277788400650024,2.31100010871887,0.078567422926426,-474.892303466797,0.0,0.341384649276733,-53.704647064209,0.0,0.521960139274597,0.473005086183548,5.16607427597046,3.0,0.0,18.31907081604,35.6753273010254,0.0,0.311905741691589,0.0,0.408535927534103,0.0,0.15,0.614821791648865,0.614997684955597,100.0,0.0,302.037991523743,0.0353542827069759,0.784690856933594,5.0,64.4482,0.0,3.5794,2.36467933654785,0.307198286056519,2.00023198127747,0.288675129413605,4.11402320861816,0.786957681179047,1.42066359519958,558.070007324219,5.16132640838623,34.970157623291,9.93275165557861,40.0660972595215,1.0,440.477844238281,26.4794769287109,3.91432476043701,,43.6569976806641,2.56596803665161,684.0,11.1354570388794,48.1667518615723,1.73054313659668,11.9985237121582,0.184472918510437,29.0,35.7209281921387,6.50082206726074,43.877857208252,1.0,0.0,0.0,1948.89733886719,5.09187793731689,10.3352117538452,3.0,1829.86791992188,5.0,3.95567321777344,0.276807904243469,116.219055175781,1454.82495117188,2.63085842132568,0.0,174.952667236328,0.591464042663574,1.0,0.0,0.0,-97.567237854004,75.2517166137695,10.0574789047241,-0.890372157096863,9.0,1.58332753181458,802.909790039062,0.0,-0.100690461695194,0.923632979393005,3.64433979988098,72.5613403320312,217.898284912109,1.32469117641449,0.825848758220673,0.499780982732773,2.0,328.017517089844,2.00999999046326,0.779419720172882,18.8566951751709,0.0134987309575081,0.444444447755814,0.209694892168045,92.885971069336,15.39,168.257888793945,2.27290010452271,2.0,-253.29035949707,5.78,9.96603965759277,2.0,3.0,20.31,3.19113573407202,-28.644115447998,1.3950252532959,0.0,2.0,0.0,0.800000011920929,0.554324805736542
+InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,13.0666666030884,-0.346990346908569,0.101413398981094,1.60792028903961,5.36507940292358,0.282069772481918,11.814790725708,4.0,1.0,2.86154723167419,0.294693678617477,-0.266479015350342,0.198479920625687,0.0,3.88553094863892,3.30192732810974,3.81096410751343,0.0,3.0,0.0277777779847383,4.57359743118286,5.78095483779907,0.182552009820938,6.0,0.207956001162529,1.0,0.0,57.7993011474609,0.0401238948106766,198.0,0.914551973342896,0.938388526439667,2.0,201.365951538086,0.918458342552185,-0.324948310852051,-0.231000006198883,0.0,-324.783782958984,1.0,0.0833333358168602,-38.2735443115234,0.94494080543518,0.125,0.468560367822647,0.547599971294403,8.0,0.0,19.9840698242188,32.1175193786621,0.94494080543518,0.275080025196075,0.0,0.576473474502563,0.0,0.2,0.590577304363251,0.929795980453491,72.0,1.0,220.16499710083,0.0525645315647125,0.601914286613464,0.0,55.1572,0.0,1.5987,1.77216470241547,0.389981120824814,2.34499883651733,0.20412415266037,0.793700516223907,0.348461717367172,0.0,415.070007324219,3.25066614151001,31.9720726013184,8.27161407470703,24.9456043243408,0.0,376.577789306641,25.2246952056885,2.24578189849854,110.360000610352,30.9348983764648,1.40729701519012,378.0,8.37303352355957,31.6079387664795,0.541233360767365,11.8500003814697,0.20137482881546,25.0,29.05592918396,4.69895887374878,25.9285545349121,0.0,0.16666667163372,0.0,1435.90881347656,3.52357959747314,11.1460990905762,0.0,1296.7421875,6.0,2.2693989276886,0.182601541280746,130.313705444336,993.5869140625,1.31902575492859,0.0,210.183410644531,0.423526525497437,0.0,0.617213428020477,0.0,72.7187042236328,67.1732788085938,11.8823843002319,-0.683107376098633,14.0,0.836329340934753,766.855834960938,0.696238338947296,-0.0804995223879814,0.424434900283813,4.78882455825806,63.265380859375,274.084655761719,1.19817817211151,0.79204398393631,0.152220711112022,0.0,442.072052001953,1.57000005245209,0.576769828796387,24.9918365478516,0.0323152802884579,0.444444447755814,0.0768570229411125,98.872802734375,13.0666666666667,95.7395553588867,-0.740000009536743,0.0,-154.418655395508,5.36507936507936,4.84027767181396,6.0,3.0,110.36,3.8109640831758,-18.1971797943115,1.44911873340607,0.0,6.0,1.0,0.800000011920929,0.446834176778793
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,20.7270412445068,-0.231393575668335,0.119094900786877,0.489782005548477,9.0,0.0137826073914766,17.0495796203613,6.0,1.0,4.55821561813354,0.365443795919418,-0.0387717559933662,0.188025891780853,0.0,7.69438123703003,6.87475109100342,4.54321002960205,0.0,3.0,0.0714328810572624,11.3360910415649,20.3441314697266,-0.0562202110886574,6.0,0.238982737064362,0.0,3.0,106.464797973633,0.147059231996536,534.0,2.01674127578735,2.89702010154724,1.0,364.047424316406,3.62283039093018,-0.376547127962112,1.88699996471405,0.0,-785.568725585938,0.0,0.206930264830589,-63.3886299133301,0.25,0.482073456048965,0.364479839801788,2.56096005439758,3.0,2.0,19.0696907043457,68.3671112060547,0.0,0.269659399986267,0.0,0.507845640182495,0.0,0.107142857142857,0.617083430290222,1.09586727619171,136.0,1.0,398.571990966797,0.0483530461788177,0.822453916072845,3.0,98.2218,2.0,3.94878,1.92723095417023,0.355673223733902,3.20576238632202,0.0,10.8713521957397,0.486467778682709,0.0,1031.08996582031,8.0888671875,34.9708557128906,11.8133001327515,52.1271514892578,1.0,562.92578125,35.8764953613281,6.43694400787354,26.0200004577637,55.3923835754395,4.1516056060791,1601.0,15.4774780273438,66.8488464355469,2.75128197669983,11.9884510040283,0.174460753798485,39.0,51.1323089599609,8.70614337921143,73.7549896240234,0.0,0.267261236906052,0.0,3443.98071289062,6.79236841201782,12.5758924484253,2.0,3753.93896484375,10.0,4.88291597366333,0.136614233255386,277.872100830078,3420.6572265625,3.45775604248047,0.0,599.613220214844,0.492154359817505,0.0,0.0,0.0,11.6068592071533,162.313690185547,26.4567852020264,-1.06200742721558,11.0,2.33010578155518,1596.18359375,0.0,-0.0856948569417,1.30397474765778,4.82375860214233,99.1554641723633,375.654266357422,2.03051805496216,0.761017262935638,0.708503007888794,2.0,810.614868164062,2.33999991416931,0.99232703447342,35.7668304443359,0.0,0.461538463830948,0.194404438138008,176.775924682617,20.7270408163265,269.286499023438,1.60029995441437,1.0,-581.086486816406,9.0,5.52490997314453,5.0,3.0,91.8,4.54320987654321,-46.8886756896973,1.33723652362823,0.333333343267441,6.0,0.0,0.857142865657806,0.530870735645294
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,7.11111116409302,-0.122748136520386,0.0409121662378311,4.68061685562134,3.23966932296753,-0.139307796955109,6.19677734375,3.0,2.0,1.04044008255005,0.185082763433456,0.0910447984933853,0.195195749402046,0.0,1.05473780632019,1.65096366405487,2.0,0.0,1.0,0.0192450098693371,1.04044008255005,2.62074136734009,0.0637135580182076,4.0,0.394471555948257,0.0,0.0,31.4822998046875,0.00962250493466854,69.0,0.184552550315857,0.146361693739891,0.0,111.889862060547,0.10611267387867,-0.343515545129776,-0.958999991416931,0.0,-126.297882080078,1.0,0.102062076330185,-31.9884204864502,0.0,0.0589255653321743,0.453376293182373,1.80983209609985,3.0,0.0,8.10603523254395,7.23252868652344,0.0,0.322919070720673,0.0,0.675361812114716,0.0,0.111111111111111,0.576584160327911,0.762327969074249,40.0,1.0,118.074997901917,0.0764750018715858,0.846967399120331,0.0,31.4895,0.0,0.36,0.5,0.386277794837952,1.20958459377289,0.0,1.0,0.16666667163372,0.0,124.040000915527,1.80083346366882,15.9949178695679,4.73366928100586,10.8544330596924,0.0,208.701568603516,10.1630182266235,1.25044357776642,,12.8826694488525,0.451184451580048,88.0,4.57369136810303,10.9379043579102,0.235702261328697,11.9885921478271,0.304285764694214,14.0,16.2359657287598,2.34381866455078,6.41173124313354,4.0,0.577350258827209,0.0,438.279449462891,1.43925964832306,7.80863046646118,0.0,334.605285644531,1.0,0.805794417858124,0.194468319416046,80.226676940918,156.071792602539,0.421376675367355,0.0,90.5574417114258,0.324638158082962,0.0,0.0,0.0,120.880493164062,14.8809251785278,9.08451652526855,-0.36644172668457,9.0,0.224254429340363,389.0419921875,0.0,-0.0928114727139473,0.055412694811821,4.72127294540405,58.3463134765625,232.770355224609,0.253523588180542,0.605528473854065,0.0182291343808174,0.0,262.744110107422,1.57000005245209,0.120451420545578,26.3578910827637,0.0,0.400000005960464,0.0144337564706802,135.958648681641,7.11111111111111,38.5639839172363,-1.34529995918274,0.0,-43.5298538208008,3.2396694214876,9.43696212768555,4.0,1.0,69.86,2.0,-11.0251359939575,1.41623818874359,0.333333343267441,4.0,0.0,0.666666686534882,0.282010853290558
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,14.0,-0.682332277297974,0.0605426542460918,0.845261216163635,6.47750854492188,0.625794887542725,11.1156845092773,0.0,1.0,2.51063656806946,0.458031684160233,-0.375981628894806,0.250337779521942,0.0,3.20971894264221,0.0,5.48096895217896,1.0,5.0,0.0,2.57801580429077,2.0,0.160854041576385,6.0,0.28159099817276,3.0,0.0,51.5987014770508,0.0,159.0,0.567122519016266,0.595967471599579,1.0,102.313705444336,0.453180849552155,-0.345191687345505,0.096000000834465,0.0,-171.025192260742,1.0,0.0,-25.6858196258545,0.16666667163372,0.0,0.431773364543915,0.02076480910182,14.0,4.0,30.8108978271484,28.3430595397949,1.85314404964447,0.266839683055878,0.0,0.763029336929321,0.0,0.384615384615385,0.481202363967896,1.27546191215515,60.0,1.0,209.052996635437,0.049964651465416,0.928976655006409,0.0,52.4543,0.0,1.894,1.50412690639496,0.405522495508194,2.78267574310303,0.176776692271233,0.5,0.0,0.0,547.070007324219,2.31682276725769,30.973762512207,7.66003561019897,23.8827476501465,0.0,310.177978515625,24.4017448425293,1.12076044082642,87.1600036621094,28.0992603302002,0.520220041275024,332.0,8.77592658996582,24.308967590332,0.343443363904953,11.996319770813,0.206458747386932,28.0,30.3951015472412,4.08839130401611,20.3976039886475,1.0,0.0,1.5,538.532897949219,2.69294548034668,7.49572658538818,1.0,507.818145751953,2.0,1.61650276184082,0.273995488882065,142.239303588867,447.389221191406,0.77428275346756,1.06486093997955,237.763900756836,0.23697067797184,0.0,1.14297616481781,0.0,227.129409790039,53.8034286499023,9.31410789489746,-0.396114617586136,10.0,0.351152956485748,721.714599609375,2.42946577072144,-0.059491403400898,0.093300461769104,3.19767260551453,47.2583999633789,329.443115234375,0.672973036766052,0.71840900182724,0.0505434274673462,0.0,550.689392089844,1.46000003814697,0.358251690864563,21.5725784301758,0.0186432246118784,0.5,0.0,121.578834533691,14.0,44.1746406555176,0.144099995493889,0.0,-73.8412933349609,6.47750865051903,2.95749449729919,6.0,5.0,87.16,5.48096885813149,-11.0900278091431,1.31849825382233,0.0,6.0,1.0,1.0,0.707244455814362
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,6.0,-0.112960740923882,0.0324591360986233,3.67906308174133,2.22222232818604,0.0317592620849609,4.19816780090332,0.0,1.0,1.33333337306976,0.304821819067001,-0.015347714535892,0.374550193548203,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.362409621477127,0.0,0.0,21.6485004425049,0.0,24.0,0.229144126176834,0.0,1.0,116.882392883301,0.0,-0.347090244293213,0.39300000667572,0.0,-83.3458480834961,0.0,0.0,-23.3147964477539,0.5,0.0,0.485300302505493,0.835578799247742,6.0,3.0,7.51724195480347,4.46802091598511,0.0,0.194743007421494,0.0,0.580622971057892,0.0,0.2,0.494000613689423,0.41402742266655,22.0,1.0,80.0419979095459,0.0456752330064774,0.651228606700897,0.0,20.5075,0.0,-0.6876,0.666666686534882,0.166666656732559,1.57242453098297,0.0,1.0,0.333333343267441,0.0,91.0199966430664,0.0,15.9982576370239,2.48947429656982,7.54893827438354,0.0,177.699508666992,5.66418409347534,0.0,37.2999992370605,7.43865299224854,0.0,29.0,3.56256866455078,5.32836771011353,0.0,11.9964618682861,0.459915101528168,12.0,12.6447582244873,1.53128433227539,0.0,2.0,0.0,0.0,163.172256469727,1.08548259735107,6.82425308227539,1.0,87.1754302978516,0.0,0.36509120464325,0.400638192892075,45.1006889343262,0.0,0.0,0.5,32.1601486206055,0.419376999139786,0.0,0.0,0.0,44.9400329589844,9.19961452484131,3.54788637161255,-0.299047023057938,5.0,0.0,198.737274169922,2.82842707633972,-0.0836540833115578,0.0,3.81212067604065,36.0447044372559,161.822418212891,0.136268898844719,0.637590408325195,0.0,0.0,115.39143371582,1.67999994754791,0.222420245409012,12.7299070358276,0.0,0.333333343267441,0.0322748608887196,101.005302429199,6.0,32.57568359375,0.914099991321564,0.0,-23.2288875579834,2.22222222222222,12.2203035354614,1.0,1.0,40.13,3.0,-6.49794578552246,1.1459676027298,0.0,2.0,0.0,0.5,0.19309838116169
+InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,21.2403755187988,-0.346078157424927,0.038369432091713,1.29791021347046,9.42768573760986,0.0550541058182716,27.1045799255371,14.0,1.0,5.04940223693848,0.362719535827637,-0.00748017523437738,0.0925285741686821,0.0228217728435993,8.18496227264404,16.7580299377441,4.85492658615112,0.0,5.0,0.156205251812935,11.3574256896973,17.7196140289307,0.042696014046669,5.0,0.165929272770882,2.0,0.0,116.319297790527,0.142841443419456,740.0,1.6135162115097,2.05933499336243,2.0,276.846069335938,2.18212008476257,-0.310031056404114,3.21099996566772,0.0680413842201233,-583.817565917969,0.0,0.578977882862091,-34.6081352233887,0.25,0.822353780269623,0.486128747463226,4.18939018249512,0.0,0.0,26.7457256317139,86.1856842041016,0.934275984764099,0.401826500892639,0.0,0.609275996685028,0.0,0.161290322580645,0.518854796886444,1.28485119342804,150.0,0.0,356.251991271973,0.0431341715157032,0.87953907251358,0.0,101.4819,1.0,4.6379,1.98792779445648,0.383622109889984,2.50794816017151,0.117851130664349,3.57736825942993,0.690704941749573,2.49804949760437,1645.06005859375,8.74736404418945,15.9979410171509,23.5566444396973,31.8178520202637,1.0,590.977783203125,33.8510971069336,6.94765663146973,67.870002746582,50.0887145996094,4.18646287918091,2231.0,15.1631107330322,52.2511749267578,3.05641078948975,11.8500003814697,0.146949306130409,46.0,56.1302757263184,8.78829956054688,44.5907783508301,1.0,0.0,0.16666667163372,2972.5234375,6.45910167694092,10.7705097198486,1.0,2934.44580078125,17.0,4.48398685455322,0.171961560845375,305.879638671875,2515.52734375,2.94642210006714,0.0,645.044006347656,0.390724033117294,0.0,2.28453755378723,0.0,154.85417175293,174.731506347656,21.6549892425537,-0.82396525144577,13.0,1.88280165195465,1494.19421386719,1.67667174339294,-0.0488438569009304,0.90139901638031,4.81622886657715,65.1706924438477,431.700256347656,1.03998732566833,0.83407074213028,0.539776146411896,0.0,910.376586914062,3.22000002861023,0.82171767950058,30.5625591278076,0.0510310381650925,0.5,0.164198160171509,117.568572998047,21.2403746097815,196.158279418945,2.04679989814758,0.0,-413.661804199219,9.42768595041322,2.00040578842163,6.0,5.0,67.87,4.85492674518816,-24.5214672088623,1.3886057138443,0.0,6.0,0.0,1.0,0.590445935726166
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,27.24609375,-0.5497105717659,0.0898906216025352,0.0,11.9234399795532,0.0704896375536919,21.6300716400146,6.0,0.0,6.20348310470581,,0.194837480783463,0.15163566172123,0.0,7.84810161590576,4.53731298446655,7.77520656585693,0.0,10.0,0.0481125228106976,10.9435710906982,16.348331451416,-0.683186411857605,4.0,0.139769420027733,3.0,1.0,48.3504981994629,0.0817336365580559,724.0,1.52536106109619,1.61464357376099,4.0,390.235443115234,1.80683732032776,,5.99100017547607,0.0,-1000.13940429688,0.0,0.136082768440247,-60.3654937744141,1.19526600837708,0.276854544878006,0.442555069923401,2.91180086135864,10.0,3.0,29.3471050262451,92.0851287841797,2.51648926734924,0.318855285644531,0.0,0.448723256587982,0.0,0.3125,0.52131575345993,1.15003848075867,156.0,0.0,446.655987739563,0.0221710093319416,0.885556697845459,4.0,103.3025,0.0,5.6909,3.42946171760559,0.449438661336899,3.27989029884338,0.288675129413605,9.6194190979004,1.0053938627243,1.7189462184906,1279.11999511719,7.70789813995361,,16.4058418273926,49.0001564025879,0.0,608.936401367188,39.6269454956055,6.11639213562012,95.9700012207031,63.1279373168945,4.14371347427368,2848.0,16.8212966918945,66.6871337890625,2.80470061302185,,0.122467845678329,46.0,54.006893157959,9.02097034454346,62.3091430664062,2.0,0.0,0.608220219612122,2533.02392578125,6.38787317276001,,4.0,2661.71948242188,10.0,4.08555507659912,0.16260176897049,224.849884033203,2440.25073242188,2.47410488128662,0.200000002980232,576.270629882812,0.551276743412018,1.0,1.90837526321411,0.0,-72.5951385498047,218.338928222656,11.1096286773682,-1.41287422180176,19.0,1.63108313083649,1814.22375488281,3.19724225997925,-0.0852769613265991,0.844091057777405,,76.059814453125,317.640319824219,1.94434058666229,0.860230565071106,0.421808898448944,1.0,814.084411621094,2.23000001907349,0.889720618724823,15.6943197250366,0.0134987309575081,0.466666668653488,0.135352298617363,98.9393844604492,27.24609375,276.238220214844,1.70640003681183,1.0,-707.974426269531,11.9234404536862,0.230191171169281,7.0,10.0,107.65,7.77520661157025,-42.7312698364258,1.4133095741272,0.0,5.0,0.0,0.875,1.03656268119812
+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%2C1-4H3,19.0,-0.566419005393982,0.0929943919181824,0.0,9.83364868164062,0.359758257865906,16.654748916626,0.0,0.0,3.07915759086609,0.275514662265778,-0.214574784040451,0.303503572940826,0.0,3.79847741127014,0.685006737709045,7.37279987335205,1.0,11.0,0.0,4.12832593917847,3.79021191596985,-0.477301210165024,6.0,0.125975906848907,4.0,0.0,77.2726974487305,0.0,251.0,4.71259880065918,5.73584890365601,2.0,227.794876098633,5.20302581787109,-0.355016529560089,2.00699996948242,0.0,-444.842407226562,0.0,0.0,-28.0222034454346,0.200000002980232,0.0,0.199343666434288,3.85768890380859,19.0,4.0,36.6909332275391,74.2024993896484,1.92224907875061,0.202626526355743,1.0,0.662329971790314,1.0,0.611111111111111,0.490654140710831,1.2934113740921,82.0,0.0,311.21199798584,0.026957118883729,0.774362742900848,0.0,77.791,0.0,2.7724,1.61782073974609,0.45342093706131,5.05477571487427,0.176776692271233,1.65096366405487,0.117851130664349,0.0,1027.08996582031,3.507000207901,31.9730739593506,10.0511741638184,41.552734375,0.0,589.623596191406,38.9669189453125,2.22840571403503,138.259994506836,51.7453994750977,1.44038736820221,738.0,13.9392910003662,46.610107421875,0.83536410331726,11.9962491989136,0.166259571909904,38.0,44.5110664367676,9.76392078399658,44.8924179077148,2.0,0.0,1.31556057929993,1486.51208496094,9.78234958648682,11.6161298751831,4.0,1519.185546875,0.0,7.77814102172852,0.140999615192413,301.423645019531,1433.15270996094,4.95241498947144,0.793700516223907,588.626159667969,0.337669998407364,2.0,2.58456468582153,0.0,219.018203735352,169.546157836914,12.2680740356445,-0.659408807754517,4.0,3.24008440971375,1317.38806152344,2.60027813911438,-0.0415384992957115,1.84157657623291,4.69878768920898,46.2076873779297,446.813079833984,1.54879820346832,0.874024093151093,0.96600329875946,1.0,872.545593261719,1.57000005245209,2.54792833328247,18.1854858398438,0.335410207509995,0.444444447755814,0.0416666679084301,84.9843444824219,19.0,153.672225952148,1.96410000324249,3.0,-300.09423828125,9.8336483931947,2.32482814788818,8.0,11.0,138.26,7.3728,-18.9040012359619,1.14341878890991,0.0,8.0,0.0,0.800000011920929,0.866661727428436
+InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,28.994083404541,-1.14837682247162,,,11.6230964660645,0.592566967010498,,7.0,0.0,7.37378025054932,0.523297190666199,-0.322976619005203,,0.0441941730678082,12.8745861053467,7.47904920578003,6.11248207092285,0.0,9.0,0.177202343940735,18.3011455535889,19.9385013580322,0.309784680604935,9.0,,4.0,1.0,67.4766006469727,0.289937257766724,942.0,2.29267644882202,3.31564044952393,3.0,,3.93529915809631,-0.347491890192032,5.29500007629395,0.0680413842201233,,0.0,0.442034065723419,,0.474957138299942,0.912098109722137,,6.37057590484619,7.0,0.0,37.1115188598633,,2.31107211112976,,0.0,,0.0,0.230769230769231,,,196.0,0.0,510.702986717224,,0.79867160320282,4.0,112.6074,0.0,3.4668,4.07515811920166,,,0.436886727809906,8.31306457519531,0.834531307220459,3.70685505867004,1876.14001464844,11.2864789962769,34.9688529968262,,54.7201347351074,2.0,,47.707202911377,9.2979793548584,61.2700004577637,78.8950500488281,6.85424518585205,4014.0,19.422830581665,81.6365661621094,5.41897201538086,11.9961414337158,,53.0,62.8204803466797,10.5228281021118,87.1247100830078,1.0,0.0,0.851422488689423,4218.4833984375,7.98457717895508,11.3349809646606,0.0,4579.76904296875,1.0,5.64628505706787,,,4301.78857421875,4.06683444976807,0.090909093618393,,,11.0,2.50188446044922,0.0,,,,,22.0,2.83736801147461,,2.99214935302734,,1.75611245632172,2.9291844367981,,,,,1.09714543819427,0.0,,2.33999991416931,1.20629966259003,,0.0471060611307621,0.5,0.179244458675385,,28.9940828402367,,2.5239999294281,2.0,,11.6230968112611,,10.0,9.0,106.97,6.11248197404262,,,0.0,10.0,1.0,1.0,1.50276494026184
+InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,23.2806129455566,-0.835586965084076,0.100613757967949,1.10458493232727,10.15625,0.859729170799255,18.3082275390625,4.0,1.0,5.23882532119751,0.294620007276535,-0.780903875827789,0.25410932302475,0.0,8.22649955749512,3.96540641784668,5.9903998374939,0.0,7.0,0.0389581173658371,11.8183107376099,6.484206199646,0.325235694646835,10.0,0.14982695877552,2.0,0.0,96.6369018554688,0.0587199702858925,559.0,1.61584210395813,2.03703379631042,3.0,225.331497192383,2.33739638328552,-0.347641468048096,-0.159999996423721,0.0,-609.83056640625,1.0,0.151374712586403,-41.4087944030762,1.42381393909454,0.245216801762581,0.311806678771973,0.854700267314911,8.0,0.0,37.1105194091797,85.2932510375977,1.35477125644684,0.233957692980766,0.0,0.715824723243713,0.0,0.25,0.493919432163239,1.93728697299957,136.0,1.0,378.26099395752,0.0451399013400078,0.858217477798462,0.0,94.5943,0.0,1.7951,2.62773132324219,0.377775877714157,4.65229082107544,0.20412415266037,5.50270652770996,0.661163151264191,0.0,1323.11999511719,7.31070518493652,31.9720726013184,11.8138761520386,39.5745086669922,1.0,674.128845214844,40.5504531860352,5.62176132202148,149.059997558594,53.8659400939941,3.29891395568848,1884.0,15.4010343551636,61.153377532959,1.94333922863007,11.9961862564087,0.123610183596611,44.0,50.9474792480469,8.21883106231689,66.054069519043,2.0,0.0,0.090909093618393,2938.35815429688,5.96617937088013,12.2635765075684,1.0,3087.08203125,5.0,4.00885057449341,0.10874131321907,450.067687988281,2934.80493164062,2.58945727348328,0.777872085571289,1218.04992675781,0.284175306558609,0.0,2.0413646697998,0.0,342.268341064453,204.843994140625,28.3812656402588,-0.769083678722382,23.0,1.67014670372009,2145.96606445312,5.78296089172363,-0.0522224232554436,0.798663198947906,4.75804424285889,77.2016372680664,567.599853515625,1.84205949306488,0.850173056125641,0.402688026428223,0.0,1536.13549804688,1.78999996185303,0.876264572143555,35.7928428649902,0.0323152802884579,0.461538463830948,0.159439206123352,118.80248260498,23.280612244898,178.672393798828,-0.924499988555908,0.0,-483.553741455078,10.15625,2.93239116668701,11.0,7.0,152.55,5.9904,-32.8343315124512,1.18350195884705,1.98270320892334,11.0,1.0,0.857142865657806,0.9834765791893
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,12.0714282989502,-0.114660739898682,0.166070654988289,0.295368671417236,5.77777767181396,-0.0649284422397614,8.97560691833496,5.0,0.0,1.88995587825775,0.22808176279068,0.0821291282773018,0.25289449095726,0.0,3.36791276931763,6.40992593765259,3.27272725105286,0.0,4.0,0.0320750139653683,3.96710610389709,6.68071794509888,-0.018947271630168,2.0,0.0618253126740456,0.0,1.0,63.097900390625,0.0143443830311298,149.0,0.842932224273682,1.24959719181061,1.0,169.380355834961,1.35759699344635,-0.278086930513382,1.86800003051758,0.0,-172.711669921875,0.0,0.102062076330185,-21.7602252960205,0.0,0.0589255653321743,0.390203982591629,0.839972257614136,8.0,3.0,18.6628971099854,22.9948120117188,0.0,0.185776129364967,0.0,0.624929964542389,0.0,0.285714285714286,0.517813503742218,0.637220859527588,64.0,0.0,197.579995155334,0.029503995552659,0.783652007579803,1.0,59.784,0.0,2.6668,0.846813380718231,0.455641269683838,2.26988172531128,0.0,1.5,0.245234087109566,0.0,602.030029296875,3.45724487304688,34.9688529968262,5.2151403427124,22.8472099304199,1.0,423.676513671875,16.7823848724365,2.22925329208374,20.3099994659424,21.6682224273682,0.95085734128952,296.0,9.16056346893311,25.370813369751,0.589024305343628,11.8500003814697,0.27266526222229,28.0,32.7771034240723,5.13025808334351,24.3980274200439,1.0,0.0,0.0,1197.02795410156,3.59393000602722,10.4584436416626,3.0,1200.06713867188,6.0,2.16240191459656,0.223621264100075,127.447914123535,1026.28942871094,1.51186549663544,0.5,129.954513549805,0.375070035457611,1.0,2.60297131538391,0.0,112.835914611816,49.615592956543,6.01703071594238,-0.382446765899658,9.0,0.900659799575806,460.478454589844,2.88449907302856,-0.0481850951910019,0.289362192153931,5.30953884124756,35.0841293334961,282.216278076172,1.49058496952057,0.938174664974213,0.150499880313873,1.0,287.766784667969,2.33999991416931,0.461833924055099,13.3239049911499,0.0,0.428571432828903,0.104700192809105,27.9201030731201,12.0714285714286,76.4916000366211,0.916499972343445,1.0,-77.9960098266602,5.77777777777778,7.25269412994385,2.0,4.0,20.31,3.27272727272727,-9.82684516906738,1.36365878582001,0.0,2.0,0.0,0.75,0.251544624567032
+InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,11.0769233703613,-0.165969803929329,0.0797563791275024,1.14990139007568,5.02422142028809,-0.149943381547928,8.04956912994385,3.0,1.0,1.64910209178925,0.356661438941956,0.153265193104744,0.324088841676712,0.0,2.01554727554321,2.33481526374817,3.70370364189148,0.0,3.0,0.0240562614053488,2.54828882217407,7.61591911315918,-0.0542883723974228,2.0,0.266021758317947,1.0,1.0,52.6820983886719,0.0611544251441956,155.0,0.613013684749603,0.746724545955658,1.0,197.623229980469,0.744565606117249,-0.335414826869965,1.19599997997284,0.0,-239.157913208008,0.0,0.0680413842201233,-33.2004356384277,0.5,0.184195280075073,0.520970344543457,1.38297605514526,5.0,2.0,13.1328630447388,17.2746543884277,0.666666686534882,0.19711609184742,0.0,0.508161783218384,0.0,0.230769230769231,0.505152761936188,0.614962637424469,60.0,1.0,191.548995018005,0.0406119301915169,0.735369265079498,1.0,47.3775,0.0,0.7771,1.09929239749908,0.376868575811386,2.60877561569214,0.0,2.18224716186523,0.117851130664349,0.0,328.040008544922,2.70435452461243,34.9688529968262,4.79878950119019,23.0361614227295,0.0,294.916381835938,16.2801055908203,2.00735235214233,46.5299987792969,23.3384037017822,1.305624127388,266.0,7.83676099777222,21.4486885070801,0.440141081809998,11.9886016845703,0.276756376028061,22.0,26.4271373748779,4.07906436920166,15.8997507095337,1.0,0.0,0.0,898.19140625,3.02866840362549,8.74625778198242,2.0,783.669677734375,5.0,1.7232232093811,0.235899418592453,82.0414733886719,507.055877685547,1.14091062545776,0.0,99.2842102050781,0.491838216781616,0.0,1.27788615226746,0.0,6.5588846206665,33.3614540100098,6.55669641494751,-0.595208406448364,7.0,0.62962019443512,486.253204345703,1.70914804935455,-0.0826281607151031,0.338086396455765,3.63577699661255,49.5185279846191,204.182113647461,0.642004489898682,0.73397821187973,0.0813190042972565,0.0,247.095291137695,2.00999999046326,0.4567950963974,16.3180904388428,0.0,0.5,0.0340206921100616,106.888969421387,11.0769230769231,79.4060745239258,1.17599999904633,1.0,-96.0949325561523,5.0242214532872,3.53100490570068,2.0,3.0,49.36,3.7037037037037,-13.3401136398315,1.40299165248871,0.0,3.0,0.0,1.0,0.397545427083969
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,10.0833330154419,-0.152269244194031,0.141564160585403,0.776866257190704,4.296875,-0.0802217423915863,6.46705722808838,0.0,1.0,1.94407677650452,0.239154517650604,0.165720090270042,0.294298946857452,0.0288675129413605,2.91585254669189,1.31037068367004,2.25,0.0,3.0,0.0621898733079433,3.52169752120972,2.94168281555176,-0.0880926698446274,3.0,0.160651981830597,0.0,0.0,23.6714992523193,0.0674257501959801,109.0,0.610594511032104,0.77232825756073,2.0,118.598106384277,0.638434052467346,-0.394438713788986,-0.14300000667572,0.096225045621395,-148.073348999023,1.0,0.219821989536285,-26.6420745849609,0.721124768257141,0.322104275226593,0.578550338745117,0.175728633999825,3.0,2.0,18.1076908111572,12.0260982513428,0.0,0.173102661967278,0.0,0.656930148601532,0.0,0.25,0.53860205411911,0.820197343826294,56.0,1.0,162.083996772766,0.0370972491800785,0.896361231803894,0.0,42.8718,1.0,0.6152,0.84120112657547,0.525683104991913,1.90324819087982,0.0,0.5,0.287863373756409,0.0,493.059997558594,2.96512889862061,16.0169334411621,3.64830565452576,15.4033708572388,1.0,290.159851074219,14.4361352920532,1.96538686752319,83.870002746582,19.4878330230713,0.977339208126068,193.0,6.59691476821899,18.183126449585,0.250682771205902,11.9989995956421,0.315897226333618,25.0,24.9343090057373,3.43890500068665,16.5980396270752,0.0,0.0,0.0,682.207336425781,2.29596590995789,8.34988117218018,6.0,559.824462890625,0.0,1.54469537734985,0.168025285005569,78.5072402954102,384.848175048828,0.978368282318115,0.0,98.0186767578125,0.343069821596146,0.0,0.908560276031494,0.0,108.50048828125,24.8500747680664,4.43335151672363,-0.428333133459091,2.0,0.458048462867737,431.612854003906,1.15470051765442,-0.0770677700638771,0.147138029336929,3.4881227016449,39.4664726257324,227.098602294922,0.915503561496735,0.839348018169403,0.0412522330880165,2.0,283.539520263672,1.46000003814697,0.274059772491455,12.8243961334229,0.0,0.5,0.0653902590274811,55.5368614196777,10.0833333333333,40.9989776611328,-0.419200003147125,3.0,-51.1884689331055,4.296875,10.7057085037231,4.0,3.0,83.87,2.25,-9.2100772857666,1.64283549785614,0.0,3.0,0.0,1.0,0.329452127218246
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,9.55102062225342,-0.0157572962343693,0.0402095802128315,2.41578602790833,5.02422142028809,-0.00495727034285665,10.5812215805054,10.0,1.0,0.813052535057068,0.0982943549752235,0.00224458891898394,0.177883967757225,0.0,1.27903914451599,13.9952611923218,3.0,,2.0,0.0641500279307365,1.57908487319946,8.07939052581787,0.000875008758157492,1.0,0.0165023356676102,,,63.867000579834,0.0320750139653683,174.0,0.27578341960907,0.359116762876511,,185.694442749023,0.364411175251007,-0.258825659751892,1.89400005340576,0.0,-148.463195800781,0.0,0.20412415266037,-12.122181892395,0.0,0.144337564706802,0.544564187526703,2.2284517288208,0.0,0.0,12.6852769851685,19.8936080932617,0.0,0.336429834365845,,0.59515380859375,,0.142857142857143,0.562211394309998,0.475827068090439,62.0,,158.138996124268,0.0384102463722229,0.814537286758423,0.0,56.1667,1.0,3.4302,0.40824830532074,0.47763004899025,1.8822295665741,0.0,0.5,0.0,0.0,469.010009765625,3.31708836555481,14.003080368042,8.27352523803711,13.3599882125854,,451.109741210938,14.3323707580566,2.63299322128296,12.0299997329712,17.6647415161133,1.23148417472839,264.0,7.27350282669067,14.664740562439,0.833333313465118,11.8500003814697,0.323671162128448,24.0,29.554723739624,4.32136726379395,10.3323707580566,0.0,0.0,0.0,995.543273925781,2.85705089569092,8.9124870300293,0.0,833.965148925781,12.0,1.83625328540802,0.16748870909214,125.212287902832,588.9658203125,1.20963907241821,0.0,100.107559204102,0.404846161603928,0.0,0.0,0.0,87.2901306152344,37.1004791259766,8.08099460601807,-0.323675572872162,13.0,0.78468644618988,366.715087890625,0.0,-0.0264284648001194,0.286372244358063,6.57588672637939,29.7401561737061,272.984558105469,0.425466448068619,0.98349767923355,0.160375073552132,0.0,218.251892089844,2.67000007629395,0.16666667163372,17.6179752349854,0.0,0.5,0.0,7.56927490234375,9.55102040816327,85.1741409301758,1.49279999732971,0.0,-68.0969543457031,5.0242214532872,2.44995594024658,1.0,2.0,12.03,3.0,-5.56019067764282,1.58440566062927,0.0,0.0,0.0,1.0,0.0349450334906578
+InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,18.3402652740479,-0.525439500808716,0.117036528885365,0.0,7.2664361000061,0.308598518371582,12.9374895095825,7.0,1.0,4.7294659614563,0.527591347694397,-0.154609903693199,0.235852584242821,0.0,7.45267724990845,6.34884834289551,4.5211181640625,0.0,5.0,0.0470227859914303,9.36271095275879,10.6419916152954,0.0988806784152985,3.0,0.17077973484993,1.0,0.0,79.899299621582,0.0348516218364239,385.0,1.84633195400238,2.38298010826111,0.0,239.714874267578,2.44432497024536,-0.379818111658096,1.23099994659424,0.0,-446.055053710938,1.0,0.185395404696465,-39.3200607299805,0.0,0.151623263955116,0.359736561775208,1.33333206176758,5.0,3.0,24.5631046295166,42.8425331115723,0.16666667163372,0.235333159565926,0.0,0.540345251560211,0.0,0.217391304347826,0.422502458095551,1.00546002388,114.0,1.0,297.170991897583,0.0326385721564293,0.744497060775757,3.0,72.9938,0.0,3.2671,2.93835973739624,0.44370049238205,3.05134034156799,0.449778437614441,2.06597971916199,0.859116733074188,3.10140132904053,982.070007324219,5.85534620285034,19.0004119873047,8.37199020385742,28.7750473022461,0.0,432.447265625,26.4063720703125,4.32631683349609,,44.1802024841309,2.51549935340881,1064.0,12.0025844573975,40.0668334960938,1.97535037994385,11.9883451461792,0.2040825933218,37.0,41.876895904541,6.57369041442871,41.258659362793,2.0,0.0,0.0,2098.84814453125,5.12041521072388,11.8075685501099,2.0,2240.36352539062,5.0,3.36422657966614,0.28351229429245,146.959564208984,1944.37084960938,2.23994755744934,0.5,273.458435058594,0.459654718637466,0.0,3.09901428222656,2.0,42.0809783935547,94.4604110717773,8.8768253326416,-0.855313241481781,7.0,1.30102252960205,970.413269042969,2.95115184783936,-0.0753964558243752,0.637437582015991,2.939124584198,56.3414268493652,281.795867919922,1.5141589641571,0.829220235347748,0.396878212690353,1.0,524.358215332031,2.33999991416931,0.895032346248627,17.0213661193848,0.0432965308427811,0.454545468091965,0.329681694507599,89.063461303711,18.3402646502836,125.013877868652,1.15470004081726,0.0,-232.622497558594,7.26643598615917,1.84241688251495,4.0,5.0,55.24,4.52111838191553,-20.5058345794678,1.22593951225281,0.5,4.0,0.0,0.833333313465118,0.653690218925476
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,27.24609375,-0.550332844257355,0.0495489723980427,2.13784885406494,11.9234399795532,0.0694577023386955,20.7852916717529,6.0,0.0,6.19452524185181,,0.209552764892578,0.238942220807076,0.0,7.90492391586304,4.66856145858765,7.77520656585693,0.0,10.0,0.0481125228106976,11.1113996505737,16.4123420715332,-0.626372039318085,4.0,0.124188616871834,3.0,1.0,48.3504981994629,0.0817336365580559,762.0,1.51725947856903,1.67334222793579,4.0,387.403228759766,1.86251759529114,,5.99100017547607,0.0,-992.660339355469,0.0,0.136082768440247,-56.5609245300293,1.19526600837708,0.276854544878006,0.430818796157837,2.91180086135864,10.0,3.0,29.3471050262451,93.794807434082,2.51648926734924,0.283631592988968,0.0,0.467494815587997,0.0,0.3125,0.521972835063934,1.19788253307343,156.0,0.0,446.655987739563,0.0304876249283552,0.868807017803192,4.0,103.3025,0.0,5.6909,3.42946171760559,0.329480946063995,4.96648359298706,0.288675129413605,9.3962516784668,1.0053938627243,1.5843665599823,1279.11999511719,7.77300024032593,,14.7889175415039,49.0001564025879,0.0,637.162170410156,39.6269454956055,6.14559459686279,95.9700012207031,63.1279373168945,3.8761990070343,2924.0,16.8212966918945,66.6871337890625,2.85740089416504,,0.122495017945766,46.0,54.006893157959,9.02097034454346,63.9287872314453,2.0,0.0,0.608220219612122,2525.96899414062,6.38787317276001,,4.0,2651.53637695312,10.0,4.06935214996338,0.162629261612892,247.431823730469,2416.46362304688,2.53913331031799,0.200000002980232,634.005493164062,0.532505214214325,1.0,1.93160939216614,0.0,-47.2957458496094,190.224395751953,16.1362419128418,-1.36446154117584,19.0,1.62229692935944,1864.13269042969,3.16729068756104,-0.0777458325028419,0.777594983577728,,78.7409973144531,340.107482910156,1.02988982200623,0.875811398029327,0.443226933479309,1.0,871.472412109375,2.23000001907349,0.889720618724823,22.1800727844238,0.0134987309575081,0.5,0.135352298617363,90.3485488891602,27.24609375,281.839996337891,1.70640003681183,1.0,-722.171020507812,11.9234404536862,0.460484504699707,7.0,10.0,107.65,7.77520661157025,-41.1486778259277,1.28227257728577,0.0,5.0,0.0,1.0,1.03641247749329
+InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,18.0499992370605,-0.245332449674606,0.221558451652527,0.683526396751404,9.1065092086792,0.0765572935342789,12.4550342559814,3.0,1.0,2.72371745109558,0.229480162262917,-0.0837278589606285,0.303015530109406,0.0,4.30002307891846,6.41050004959106,5.05785131454468,0.0,7.0,0.0240562614053488,6.31482791900635,12.629186630249,0.0726971924304962,4.0,0.117410652339458,0.0,1.0,84.361099243164,0.0447789765894413,250.0,1.15082085132599,1.68115019798279,1.0,189.497421264648,2.12728905677795,-0.348503530025482,2.32999992370605,0.0,-311.980865478516,1.0,0.0680413842201233,-28.3962345123291,0.16666667163372,0.135508760809898,0.489406079053879,0.00801024958491325,10.0,2.0,27.635347366333,49.1029014587402,0.0,0.106569513678551,0.0,0.711336255073547,0.0,0.35,0.414050459861755,1.1711151599884,92.0,1.0,275.629993438721,0.0381545200943947,0.695785462856293,1.0,84.0088,0.0,3.3171,1.22447776794434,0.457610845565796,3.77406883239746,0.0,3.83851957321167,0.252697080373764,0.0,1301.05004882812,4.74863576889038,34.9693794250488,5.92144727706909,29.98166847229,1.0,579.388305664062,23.4468479156494,3.86135578155518,52.9000015258789,30.7475833892822,2.59209585189819,777.0,12.944260597229,37.5338325500488,1.44309151172638,11.9985160827637,0.21163721382618,41.0,46.3866539001465,7.25168132781982,38.8378868103027,2.0,0.0,0.0,1992.24499511719,4.7013840675354,11.6213827133179,4.0,2230.36181640625,4.0,3.31982350349426,0.139324873685837,306.546997070312,2142.54907226562,2.22554612159729,0.412740916013718,504.6865234375,0.288663744926453,2.0,4.80700492858887,0.0,277.469360351562,123.227500915527,16.4425106048584,-0.475244283676147,9.0,1.53277182579041,1080.77600097656,3.88363003730774,-0.0432563349604607,0.855477392673492,4.76233863830566,53.4433135986328,466.966796875,2.75951790809631,0.882589340209961,0.431746631860733,0.0,768.795166015625,2.55999994277954,0.503632485866547,25.0470771789551,0.0,0.5,0.088229551911354,77.0758895874023,18.05,124.398277282715,-0.0895000025629997,4.0,-204.804275512695,9.10650887573964,5.61733865737915,4.0,7.0,52.9,5.05785123966942,-18.6411113739014,1.36106741428375,0.0,4.0,1.0,1.0,0.409995883703232
+InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,18.3402652740479,-0.130347147583961,0.0903550684452057,0.0,7.71349859237671,-0.121629260480404,20.0234107971191,4.0,1.0,3.62196135520935,0.149121731519699,0.126548826694489,0.191097289323807,0.0,5.3214430809021,8.41708183288574,5.86419773101807,0.0,5.0,0.0582068078219891,5.6287989616394,12.8862371444702,0.00228667072951794,2.0,0.0200019367039204,1.0,0.0,98.17919921875,0.11590538173914,437.0,2.30519413948059,3.06555581092834,0.0,86.3224716186523,2.87281560897827,-0.37221884727478,4.89300012588501,0.0,-117.457183837891,0.0,0.151374712586403,-8.69740200042725,0.0,0.284787505865097,0.397555500268936,8.51880931854248,4.0,3.0,39.9718322753906,88.0070877075195,0.0,0.288910746574402,0.0,0.866699039936066,0.0,0.217391304347826,0.586582124233246,1.17929923534393,112.0,0.0,270.225993156433,0.0290142707526684,0.707554459571838,0.0,93.2019,0.0,4.424,2.78463673591614,0.49837002158165,3.82641959190369,0.288675129413605,2.26617860794067,0.433012694120407,1.05421149730682,2674.02001953125,5.80455541610718,15.9949197769165,14.3877744674683,23.1344566345215,1.0,634.623046875,24.1627388000488,3.79928302764893,,34.8269233703613,2.91221451759338,1212.0,15.2253408432007,31.2182064056396,1.50770425796509,11.8999996185303,0.273504912853241,55.0,59.1061706542969,8.71005249023438,27.4982776641846,0.0,0.0,0.0,2265.7607421875,8.23207950592041,9.75278091430664,9.0,2097.32397460938,4.0,4.46923065185547,0.0502289459109306,363.454071044922,1786.96923828125,3.48198366165161,2.28930640220642,494.544342041016,0.133300960063934,3.0,9.43001556396484,1.0,474.930847167969,207.634506225586,12.1672620773315,-0.181379824876785,6.0,2.00089740753174,881.142822265625,6.22988271713257,-0.0134307090193033,1.47243213653564,5.92794799804688,27.4863414764404,561.253295898438,1.8092166185379,0.979998052120209,0.670631468296051,3.0,763.685607910156,3.44000005722046,2.23130679130554,18.7889385223389,0.25,0.5,0.25,12.9527702331543,18.3402646502836,55.9003448486328,2.9186999797821,4.0,-76.0624313354492,7.71349862258953,3.34931707382202,1.0,5.0,13.67,5.8641975308642,-5.63222694396973,1.48250770568848,0.0,1.0,0.0,1.0,0.264223396778107
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,14.0625,-0.367327481508255,0.0597205124795437,0.0366172306239605,6.07438039779663,0.345910608768463,13.1511154174805,0.0,2.0,2.39749026298523,0.306596636772156,-0.34142929315567,0.208610862493515,0.0,3.52449893951416,0.142857149243355,4.81663513183594,0.0,3.0,0.020833333954215,3.75694727897644,1.63976919651031,0.174907580018044,6.0,0.177339822053909,0.0,1.0,60.3378982543945,0.0433563962578773,214.0,0.906518399715424,1.14153695106506,0.0,201.996200561523,1.02706205844879,-0.43003985285759,0.544000029563904,0.0,-355.265045166016,0.0,0.0680413842201233,-35.5388069152832,0.0,0.164266422390938,0.42412930727005,1.40043556690216,6.0,3.0,23.6245193481445,36.1102676391602,0.0,0.298751473426819,0.0,0.641959011554718,0.0,0.1875,0.539510786533356,1.12905883789062,76.0,0.0,227.593996047974,0.0332593284547329,0.875072181224823,1.0,60.8114,4.0,1.09278,1.90403020381927,0.299482315778732,2.74346542358398,0.25,1.5,0.0,0.94494080543518,849.070007324219,3.63458013534546,34.9688529968262,9.62225914001465,25.8726825714111,0.0,464.120666503906,19.7797756195068,2.39183592796326,84.2699966430664,30.235387802124,1.90850913524628,456.0,10.3901281356812,26.4238719940186,0.875172734260559,11.9530153274536,0.154014647006989,33.0,35.9554824829102,5.5685772895813,28.9024486541748,0.0,0.968096256256104,0.0,1408.24291992188,4.39143514633179,9.8947925567627,4.0,1277.3681640625,0.0,2.19350671768188,0.0970291495323181,204.328140258789,1132.23889160156,1.47768831253052,0.595275402069092,359.366394042969,0.358040988445282,0.0,1.76032793521881,0.0,160.178192138672,69.9944076538086,10.5860595703125,-0.629712104797363,4.0,0.838843941688538,992.246887207031,2.13413596153259,-0.0629930198192596,0.592630088329315,4.4922046661377,54.3027420043945,362.174377441406,0.785391390323639,0.822660207748413,0.202830567955971,2.0,636.981811523438,1.67999994754791,1.04173386096954,18.7639331817627,0.125,0.444444447755814,0.0,100.049911499023,14.0625,113.960311889648,1.18340003490448,1.0,-200.430084228516,6.07438016528926,0.435466170310974,5.0,3.0,89.75,4.81663516068053,-20.0499496459961,1.26312243938446,4.0612621307373,5.0,1.0,0.800000011920929,0.453916877508163
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,14.0,-0.247291162610054,0.065307080745697,0.18005445599556,8.31999969482422,0.179173097014427,12.4531879425049,0.0,0.0,1.43566012382507,0.218535959720612,-0.112907931208611,0.23714953660965,0.0,2.31066012382507,2.70865225791931,7.03999996185303,1.0,9.0,0.0,1.73299515247345,0.0,-0.0558276250958443,2.0,0.026190772652626,2.0,0.0,72.6323013305664,0.0,180.0,3.29203581809998,4.97582483291626,0.0,85.3519592285156,4.23374700546265,-0.322622269392014,4.16699981689453,0.0,-87.4796752929688,0.0,0.0,-11.1584796905518,0.0,0.0,0.431859314441681,9.18393039703369,14.0,2.0,33.2229347229004,35.120491027832,0.0,0.27315753698349,2.0,0.821870684623718,1.0,0.692307692307692,0.505356788635254,0.842358887195587,56.0,0.0,255.261001586914,0.0243401080369949,0.851382195949554,0.0,73.22,0.0,4.4208,0.926776707172394,0.437696307897568,2.95326781272888,0.176776692271233,0.0,0.0,0.0,842.059997558594,2.56066012382507,31.9740753173828,8.68663883209229,39.5826110839844,0.0,466.607818603516,35.3139381408691,1.24371838569641,110.959999084473,42.5378799438477,0.728553414344788,356.0,12.3679056167603,35.5415649414062,0.426776707172394,11.8900003433228,0.313799649477005,33.0,40.6830673217773,10.1785268783569,32.2320251464844,0.0,0.0,0.5,1127.88452148438,10.1363344192505,11.9415817260742,8.0,1077.31469726562,0.0,7.97686815261841,0.213161021471024,188.694732666016,950.176452636719,6.64284229278564,0.381571412086487,193.398651123047,0.178129300475121,0.0,3.74262523651123,0.0,308.453399658203,68.4375762939453,5.58828783035278,-0.182569831609726,4.0,4.66457080841064,491.102111816406,0.0,-0.0232877153903246,3.33097386360168,5.27461910247803,22.8212203979492,393.805358886719,0.81328135728836,0.973809242248535,2.44410824775696,0.0,403.622436523438,1.67999994754791,2.19089031219482,11.6627416610718,0.335410207509995,0.444444447755814,0.0,12.5495004653931,14.0,40.8970184326172,3.03049993515015,5.0,-41.9165267944336,8.32,1.06346225738525,5.0,9.0,110.96,7.04,-5.34666728973389,1.37491238117218,0.0,5.0,0.0,0.800000011920929,0.323851048946381
+InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,22.2908096313477,-0.165367648005486,0.108617730438709,0.0546260438859463,9.46745586395264,-0.0327445641160011,17.4318809509277,7.0,1.0,4.82877683639526,0.248395070433617,0.110887348651886,0.339322417974472,0.0,7.25403928756714,6.37440586090088,6.26086950302124,0.0,7.0,0.0518340393900871,9.82612419128418,15.0729455947876,-0.0961226150393486,4.0,0.111468836665154,0.0,0.0,111.549301147461,0.0936713963747025,538.0,2.01114583015442,2.46924066543579,2.0,176.735534667969,2.59573793411255,-0.274420499801636,4.5460000038147,0.0,-302.734649658203,0.0,0.151374712586403,-24.1940422058105,0.200000002980232,0.282404571771622,0.47403159737587,10.1359453201294,10.0,2.0,33.8457946777344,86.343635559082,0.0,0.16404490172863,0.0,0.724852025508881,0.0,0.259259259259259,0.436669617891312,1.24161696434021,132.0,0.0,324.253992080688,0.0263665299862623,0.758459031581879,0.0,105.1247,1.0,4.4515,3.02683663368225,0.434884905815125,5.9150276184082,0.288675129413605,5.44454526901245,0.635670959949493,1.81689918041229,2375.0400390625,6.88243389129639,15.9959278106689,9.623441696167,28.268913269043,1.0,570.729431152344,28.5227279663086,5.08890151977539,49.4099998474121,42.1005973815918,3.20279884338379,1705.0,16.5122680664062,44.2630577087402,2.118647813797,11.8900003433228,0.159692153334618,54.0,61.1942024230957,8.94314670562744,43.6504020690918,2.0,0.0,0.0,2818.32080078125,7.67917585372925,11.1663112640381,6.0,2852.98608398438,7.0,4.18027067184448,0.14474929869175,299.064270019531,2658.35693359375,2.80828523635864,2.4500949382782,512.274597167969,0.275147944688797,1.0,8.10866832733154,0.0,288.858032226562,211.554016113281,10.8784780502319,-0.471307724714279,18.0,1.67344260215759,1100.26135253906,8.51844596862793,-0.0376661159098148,0.956637501716614,5.47070503234863,41.1300315856934,465.593566894531,1.89341127872467,0.888531148433685,0.519754827022552,0.0,797.526733398438,3.44000005722046,1.94124782085419,16.9359893798828,0.223606795072556,0.461538463830948,0.211340844631195,71.5996780395508,22.2908093278464,113.522369384766,3.18370008468628,1.0,-194.455276489258,9.46745562130178,6.79903745651245,4.0,7.0,49.41,6.26086956521739,-15.5405368804932,1.34558606147766,0.0,4.0,0.0,0.857142865657806,0.322954326868057
+InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,18.3402652740479,-0.497649103403091,0.172019317746162,0.346220999956131,9.33333301544189,0.366854697465897,12.850643157959,8.0,2.0,2.29958534240723,0.289083033800125,-0.153221637010574,0.345221698284149,0.0,3.61627101898193,7.10457706451416,6.57439422607422,0.0,5.0,0.0555555559694767,4.28365278244019,13.166036605835,0.0559629127383232,5.0,0.242170304059982,2.0,0.0,89.5288009643555,0.0639632046222687,458.0,0.624083042144775,0.76693993806839,0.0,211.278457641602,0.719523727893829,-0.326284646987915,2.20799994468689,0.0,-432.333831787109,2.0,0.16666667163372,-33.7527084350586,0.125,0.260110020637512,0.611819088459015,8.72316265106201,5.0,0.0,23.9633121490479,51.0424194335938,1.07456994056702,0.112069241702557,0.0,0.628050446510315,0.0,0.217391304347826,0.458939701318741,1.28516399860382,106.0,2.0,284.18599319458,0.0448070541024208,0.70957213640213,0.0,84.7056,0.0,3.8114,1.47839784622192,0.341802299022675,4.43632078170776,0.0,3.73671245574951,0.0,0.0,1059.06005859375,5.57426118850708,15.9979343414307,6.20376348495483,25.8178520202637,0.0,430.469940185547,25.6572933197021,4.02635478973389,83.6399993896484,35.0917282104492,2.68086767196655,1221.0,12.2241535186768,31.6538467407227,1.54020321369171,11.8500003814697,0.159031242132187,38.0,44.236686706543,6.50499582290649,31.0374031066895,0.0,0.0,0.16666667163372,1644.35974121094,4.43130016326904,8.80599117279053,1.0,1527.96325683594,11.0,2.66047382354736,0.141142174601555,202.645477294922,1334.82568359375,1.70881175994873,0.0769230797886848,414.668395996094,0.371949523687363,0.0,2.5582754611969,0.0,145.472991943359,124.731811523438,14.4573526382446,-0.76111102104187,20.0,1.01166152954102,1162.34533691406,2.26892328262329,-0.0594206601381302,0.466844409704208,4.53971672058105,59.2044563293457,356.751434326172,2.21055889129639,0.75782972574234,0.20211660861969,0.0,730.011596679688,2.55999994277954,0.465428918600082,25.4517459869385,0.0,0.461538463830948,0.0,137.559967041016,18.3402646502836,120.012481689453,2.95350003242493,0.0,-245.578536987305,9.33333333333333,0.353264272212982,6.0,5.0,83.64,6.57439446366782,-19.1725482940674,1.41256105899811,0.16666667163372,6.0,2.0,0.857142865657806,0.545628249645233
+InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,22.0416660308838,-0.245461076498032,0.0810854062438011,0.372860819101334,13.2366228103638,-0.271552234888077,16.6111640930176,0.0,3.0,2.53502583503723,0.261631101369858,0.193350970745087,0.401765763759613,0.0555555559694767,3.32755064964294,15.9496774673462,9.33333301544189,0.0,14.0,0.0817654132843018,3.77308320999146,9.08999061584473,-0.0558077432215214,6.0,0.227848649024963,2.0,0.0,75.2729034423828,0.0768247172236443,669.0,0.792209148406982,0.89466255903244,1.0,125.407493591309,0.784355700016022,-0.410298824310303,4.0939998626709,0.096225045621395,-331.964691162109,3.0,0.248005643486977,-36.061149597168,1.18558597564697,0.302175432443619,0.49466860294342,18.5795478820801,17.0,12.0,41.9590377807617,77.8906402587891,2.21305155754089,0.137861624360085,0.0,0.805468142032623,0.0,0.583333333333333,0.426603108644485,2.13214540481567,106.0,3.0,312.19199180603,0.0424414575099945,0.679792821407318,0.0,90.5634,0.0,1.932,1.08861255645752,0.378128886222839,6.67379713058472,0.0,4.32963848114014,0.310875236988068,0.0,2812.06005859375,4.915123462677,16.0008010864258,8.59044456481934,28.6468143463135,0.0,497.777465820312,26.6567363739014,3.22343325614929,,33.7595710754395,1.98290681838989,1888.0,14.8610677719116,34.8611717224121,1.21033012866974,11.9961633682251,0.146346852183342,58.0,59.1629638671875,9.37305450439453,28.5377655029297,1.0,0.0,0.25,1412.19299316406,6.68467664718628,8.33044624328613,3.0,1283.88391113281,0.0,4.4690318107605,0.0988014787435532,334.744903564453,1117.74987792969,2.88983988761902,0.0,886.099304199219,0.194531843066216,14.0,2.17354345321655,10.0,393.848083496094,171.722091674805,17.6382656097412,-0.514942944049835,3.0,1.71282732486725,1706.48010253906,0.3462053835392,-0.0559379793703556,0.997945070266724,4.39896202087402,63.4215888977051,519.255615234375,1.34692299365997,0.772151350975037,0.587372779846191,4.0,1374.51538085938,2.77999997138977,0.434377789497375,27.3604412078857,0.0,0.5,0.0723477751016617,146.885620117188,22.0416666666667,80.8455810546875,-4.31040000915527,12.0,-214.005386352539,13.2366230677765,2.99247479438782,6.0,14.0,96.22,9.33333333333333,-23.2472915649414,1.29940056800842,0.0,6.0,0.0,1.0,0.743053436279297
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,17.0526313781738,-0.594588577747345,0.140386313199997,0.357063323259354,7.69526624679565,0.608582198619843,14.1042280197144,1.0,0.0,3.41257619857788,0.298849940299988,-0.537240862846375,0.317177176475525,0.0,4.89655876159668,0.814325273036957,4.79500532150269,1.0,7.0,0.0144337564706802,4.87741279602051,3.68766331672668,0.347196072340012,5.0,0.0532400906085968,3.0,0.0,79.1855010986328,0.0267812851816416,263.0,2.28161263465881,2.32910418510437,0.0,49.1759300231934,1.64248430728912,-0.342661321163177,2.46000003814697,0.0,-81.6054840087891,0.0,0.0680413842201233,-7.72114849090576,0.0,0.155437618494034,0.438123852014542,1.90633249282837,7.0,2.0,38.5721397399902,58.231861114502,0.0,0.156827375292778,0.0,0.921611905097961,1.0,0.368421052631579,0.567873954772949,1.52937793731689,90.0,0.0,285.179997444153,0.0392314903438091,0.808659493923187,0.0,79.487,0.0,3.1779,1.75290930271149,0.31843513250351,4.47353935241699,0.176776692271233,1.5,0.0833333358168602,0.0,1179.07995605469,4.54519605636597,31.9720726013184,7.65064859390259,34.1815376281738,1.0,593.939453125,34.3502769470215,2.89340496063232,,43.5255737304688,2.20523023605347,714.0,13.6243352890015,40.5818176269531,1.25327742099762,11.9962329864502,0.187702551484108,39.0,44.9318618774414,8.54900932312012,37.3143653869629,1.0,0.0,1.5,1499.4052734375,6.87244129180908,9.34142971038818,5.0,1531.06286621094,2.0,4.94086647033691,0.180045887827873,362.704315185547,1379.46630859375,2.33266687393188,1.49018824100494,601.893249511719,0.078388124704361,0.0,3.64281344413757,0.0,528.987182617188,140.103927612305,15.4397211074829,-0.130081936717033,12.0,1.20343482494354,1041.0439453125,3.75565123558044,-0.0123077761381865,0.83614456653595,4.77784252166748,32.3325958251953,578.163146972656,1.98004055023193,0.94675987958908,0.445198744535446,0.0,959.4384765625,1.78999996185303,1.25119972229004,24.6114463806152,0.111803397536278,0.444444447755814,0.0223606806248426,33.3995895385742,17.0526315789474,30.8499813079834,1.38069999217987,2.0,-51.1943054199219,7.69526627218935,0.288659989833832,7.0,7.0,98.61,4.79500520291363,-4.84377765655518,1.32443296909332,0.5,7.0,0.0,0.800000011920929,0.630293905735016
+InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,19.3263893127441,-0.294385731220245,0.182393506169319,2.19322800636292,10.0957336425781,-0.0486200042068958,14.7122488021851,8.0,0.0,2.97524309158325,0.31454211473465,0.0168191213160753,0.301178246736526,0.0,4.52046394348145,10.1172294616699,5.5,0.0,7.0,0.0555555559694767,6.08625745773315,15.3845834732056,0.157876223325729,2.0,0.086405523121357,3.0,0.0,95.3197021484375,0.072648748755455,411.0,1.01732325553894,1.24769401550293,1.0,181.633651733398,1.31916546821594,-0.340600073337555,2.63499999046326,0.0,-327.606079101562,0.0,0.16666667163372,-19.9722919464111,0.0,0.249296993017197,0.455399930477142,4.52200222015381,8.0,2.0,27.4769325256348,65.9444046020508,0.825481832027435,0.137321174144745,0.0,0.724420011043549,0.0,0.291666666666667,0.42708757519722,1.30661034584045,110.0,0.0,294.200992584229,0.0457673966884613,0.869755446910858,0.0,87.515,0.0,3.0975,1.07690334320068,0.280856996774673,4.43100929260254,0.0,5.47991371154785,0.337673097848892,0.0,1343.05004882812,5.96514940261841,15.9979343414307,7.59782075881958,26.4578647613525,0.0,602.146423339844,26.7122039794922,4.72638130187988,57.1199989318848,34.2655754089355,2.80187892913818,1234.0,13.4061155319214,38.7602233886719,1.79787456989288,11.8900003433228,0.188778638839722,42.0,48.6570663452148,7.13197898864746,37.5345993041992,1.0,0.0,0.57235711812973,1997.73583984375,4.82536888122559,10.5127058029175,2.0,2086.00805664062,10.0,3.31057119369507,0.174349933862686,314.693511962891,1840.04382324219,2.13542151451111,0.355689316987991,567.601318359375,0.275579959154129,0.0,4.28682947158813,0.0,295.828674316406,170.996673583984,19.8817005157471,-0.497053682804108,12.0,1.35917091369629,1188.78771972656,4.02949333190918,-0.0303025562316179,0.665517926216125,4.59053373336792,50.1374015808105,477.462341308594,2.68341875076294,0.913594484329224,0.344294875860214,0.0,861.181579589844,2.89000010490417,0.475062340497971,30.1651077270508,0.0,0.454545468091965,0.0889378562569618,56.9495315551758,19.3263888888889,119.714004516602,2.12649989128113,1.0,-215.923843383789,10.0957336108221,0.290314853191376,5.0,7.0,57.12,5.5,-13.1636571884155,1.16334450244904,0.0,5.0,1.0,0.833333313465118,0.578891754150391
+InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,16.0555553436279,-0.591143727302551,0.0438697896897793,0.229692965745926,7.55555534362793,0.528901278972626,16.1448593139648,1.0,0.0,2.90192127227783,0.29884734749794,-0.573728740215302,0.350220203399658,0.0,4.04285860061646,0.766309440135956,4.89795923233032,1.0,7.0,0.0144337564706802,4.09754276275635,4.24583578109741,0.481390625238419,4.0,0.1038598716259,4.0,0.0,72.6631011962891,0.0219913199543953,246.0,1.9523332118988,1.91710007190704,0.0,78.2094192504883,1.33725345134735,-0.342685520648956,2.20700001716614,0.0,-134.503326416016,0.0,0.0680413842201233,-17.2491817474365,0.0,0.144337564706802,0.50788551568985,1.61239206790924,7.0,2.0,35.2285194396973,66.2451095581055,0.0,0.204432502388954,0.0,0.866719663143158,1.0,0.388888888888889,0.540663540363312,1.4905709028244,84.0,0.0,275.160997390747,0.0369574539363384,0.801019847393036,0.0,71.736,0.0,2.9844,1.5391491651535,0.447615772485733,5.65425634384155,0.176776692271233,1.5,0.0,0.0,919.080017089844,4.08243799209595,31.9720726013184,9.78233242034912,33.596019744873,0.0,525.858581542969,33.5159034729004,2.90325617790222,,41.8570594787598,2.05535864830017,624.0,12.5853700637817,37.747444152832,1.38643383979797,11.9962491989136,0.191387161612511,35.0,40.8734817504883,8.03929996490479,34.4238166809082,3.0,0.0,1.85314404964447,1238.54113769531,6.29980134963989,9.02012825012207,3.0,1234.77587890625,1.0,4.40957260131836,0.173730850219727,298.4453125,1109.45446777344,1.98976969718933,0.82765132188797,513.261535644531,0.13328030705452,1.0,2.711505651474,0.0,430.385131835938,121.565757751465,12.7258892059326,-0.229213386774063,12.0,1.13548028469086,1009.17626953125,2.74012207984924,-0.0293951332569122,0.719065248966217,4.76314830780029,38.935962677002,508.594573974609,0.708271622657776,0.896140158176422,0.464937120676041,0.0,874.672912597656,1.67999994754791,1.08899080753326,21.6867809295654,0.111803397536278,0.444444447755814,0.0,60.945384979248,16.0555555555556,45.8935966491699,1.26979994773865,2.0,-78.9270858764648,7.55555555555556,2.04938387870789,7.0,7.0,104.6,4.89795918367347,-10.1218881607056,1.49616479873657,0.5,7.0,0.0,0.800000011920929,0.703675091266632
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,13.0,-0.335675239562988,0.10776486992836,0.949120461940765,8.59171581268311,0.228386446833611,10.921480178833,0.0,2.0,0.696923434734344,0.278313815593719,-0.133871123194695,0.26270580291748,0.0,0.637136876583099,3.38654565811157,9.91735553741455,0.0,7.0,0.0,0.594861328601837,1.85053586959839,0.0970382541418076,4.0,0.163881585001945,1.0,0.0,49.7907981872559,0.0,182.0,0.281341820955276,0.219351127743721,0.0,67.3212127685547,0.134424358606339,-0.345571339130402,1.29100000858307,0.0,-89.3859634399414,1.0,0.0,-13.3759460449219,0.0,0.0,0.493398010730743,0.00073441001586616,13.0,3.0,27.0801391601562,31.1952800750732,0.5,0.2221470028162,0.0,0.850564539432526,0.0,0.583333333333333,0.572280883789062,1.12933993339539,50.0,1.0,168.110996246338,0.0446688905358315,0.763907432556152,0.0,55.6025,0.0,-0.1384,0.696923434734344,0.456341952085495,2.86913633346558,0.0,0.0,0.0,0.0,868.039978027344,1.74230861663818,15.9959211349487,6.8753924369812,15.2689142227173,1.0,376.674407958984,13.8272018432617,1.17099392414093,45.060001373291,15.5458631515503,0.555325210094452,326.0,8.7854232788086,12.8269233703613,0.449384272098541,11.9934511184692,0.245303764939308,33.0,32.9798583984375,4.67400217056274,11.5224494934082,0.0,0.0,0.0,528.439453125,3.16958594322205,7.37027931213379,4.0,451.86328125,0.0,1.44579076766968,0.20958337187767,172.625091552734,403.141906738281,0.800631642341614,0.512992799282074,229.203552246094,0.149435445666313,2.0,3.59689259529114,1.0,315.861236572266,65.3338317871094,9.06571006774902,-0.198413401842117,4.0,0.400243699550629,598.15771484375,0.57235711812973,-0.0296910926699638,0.178874224424362,4.677161693573,33.4994430541992,383.182434082031,1.17695188522339,0.836118400096893,0.109655700623989,0.0,508.771759033203,2.00999999046326,0.357052594423294,20.123498916626,0.0,0.5,0.0,73.8292541503906,13.0,30.3284530639648,-0.0271000005304813,5.0,-40.2687034606934,8.59171597633136,5.3023533821106,3.0,7.0,46.26,9.91735537190083,-6.02591228485107,1.52202081680298,0.0,3.0,1.0,1.0,0.393509566783905
+InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,15.0588235855103,-0.139201119542122,0.0543603003025055,2.95821499824524,8.16326522827148,-0.201133251190186,11.0558786392212,3.0,3.0,1.93999695777893,0.175586760044098,0.185668662190437,0.349953442811966,0.0,2.45438528060913,6.00548505783081,5.01760005950928,0.0,7.0,0.0240562614053488,3.31736469268799,8.56995296478271,-0.107257477939129,3.0,0.23926368355751,1.0,0.0,16.86669921875,0.0326073467731476,233.0,0.482632219791412,0.582626938819885,2.0,164.814071655273,0.633457720279694,-0.395033031702042,0.526000022888184,0.0,-286.034393310547,2.0,0.0680413842201233,-30.0618953704834,0.890898704528809,0.135508760809898,0.589781582355499,0.499707609415054,4.0,2.0,19.1368980407715,31.7642650604248,0.868474066257477,0.196764707565308,0.0,0.657832264900208,0.0,0.411764705882353,0.483114302158356,1.14166617393494,76.0,2.0,228.11899471283,0.0626880750060081,0.751343667507172,0.0,63.4203,1.0,0.8933,0.833333313465118,0.333725690841675,3.86904239654541,0.0,1.65096366405487,0.25,0.0,689.070007324219,3.63474225997925,16.0170707702637,6.58583498001099,21.592321395874,0.0,366.428619384766,19.9338550567627,3.00026297569275,95.8600006103516,24.9300384521484,2.12685418128967,556.0,9.12686347961426,26.5386943817139,1.35029375553131,11.9989995956421,0.227257460355759,31.0,33.1451034545898,5.05559730529785,23.7087574005127,0.0,0.0,0.0,1093.81860351562,3.16002416610718,9.20941925048828,4.0,1106.29382324219,6.0,1.95212042331696,0.12090639770031,152.624984741211,916.787536621094,1.23621702194214,0.0,264.880279541016,0.342167735099792,0.0,0.0,0.0,152.048095703125,58.1341705322266,14.5443868637085,-0.593831241130829,11.0,0.820564091205597,835.947875976562,0.0,-0.0624109953641891,0.435204148292542,3.62871098518372,60.257251739502,316.862182617188,0.601000845432281,0.760736346244812,0.221346363425255,0.0,549.913452148438,1.78999996185303,0.242897748947144,30.1953582763672,0.0,0.444444447755814,0.0294329449534416,115.247634887695,15.0588235294118,79.3870315551758,-0.706900000572205,4.0,-137.775985717773,8.16326530612245,5.81188678741455,6.0,7.0,107.54,5.0176,-14.4801015853882,1.40662157535553,0.0,4.0,0.0,0.800000011920929,0.452524721622467
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,6.69421482086182,-0.0670983344316483,0.0584638826549053,3.15561461448669,2.55999994277954,0.0322421565651894,6.91390228271484,4.0,1.0,1.23289024829865,0.147934168577194,-0.00359984207898378,0.244167044758797,0.0883883461356163,2.06390786170959,3.96540641784668,1.24099719524384,0.0,0.0,0.248425260186195,2.40370297431946,5.24148273468018,-0.000906560278963298,1.0,0.0295692123472691,0.0,0.0,52.7841987609863,0.27322855591774,87.0,1.08230459690094,1.64560723304749,0.0,165.38151550293,1.70644152164459,-0.266621947288513,1.20200002193451,0.096225045621395,-119.120765686035,0.0,0.315641134977341,-17.5788745880127,0.0,0.398271471261978,0.439264088869095,3.64580845832825,0.0,0.0,12.8724489212036,10.7707757949829,0.0,0.273026794195175,1.0,0.521506428718567,0.0,0.0,0.576142072677612,0.375629901885986,52.0,0.0,162.218000411987,0.0384917445480824,0.843248665332794,0.0,46.872,1.0,2.585,0.622008442878723,0.17059725522995,1.68814706802368,0.0,1.88988161087036,0.0833333358168602,0.0,234.029998779297,3.03493571281433,31.9733581542969,4.82154130935669,22.6154937744141,0.0,335.409545898438,16.3417263031006,2.23297476768494,79.9300003051758,29.0266227722168,1.11094164848328,108.0,6.95313692092896,18.011510848999,0.679283082485199,11.9985752105713,0.370110929012299,17.0,23.8875503540039,4.46010112762451,11.1755409240723,0.0,0.0,0.0,1327.99682617188,4.12341165542603,11.6328220367432,0.0,900.668579101562,6.0,2.80100440979004,0.180335879325867,62.2990455627441,452.048797607422,2.28867197036743,0.0,44.8726654052734,0.478493571281433,0.0,0.0,0.0,14.8665075302124,20.9747619628906,4.59821510314941,-0.344648689031601,7.0,1.49891066551208,248.949554443359,0.0,-0.0508604496717453,0.654291927814484,7.1883978843689,30.8827571868896,180.248031616211,0.404213577508926,0.970430791378021,0.352175980806351,1.0,129.828796386719,1.89999997615814,0.723287105560303,13.3038835525513,0.0,0.400000005960464,0.0510310381650925,10.2199935913086,6.69421487603306,57.1607398986816,1.90939998626709,0.0,-41.1716575622559,2.56,3.78253126144409,2.0,0.0,79.93,1.2409972299169,-6.07577848434448,1.18600344657898,0.0,3.0,0.0,0.666666686534882,0.0788777470588684
+InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,13.9591836929321,-0.269755870103836,0.208124920725822,9.85768127441406,3.79985380172729,0.220078513026237,7.00449419021606,0.0,0.0,8.81329822540283,0.304918348789215,-0.249364987015724,0.298018306493759,0.0729166641831398,15.4800176620483,0.333333343267441,1.27999997138977,0.0,0.0,0.559097230434418,25.0794887542725,3.61440801620483,-0.13114607334137,3.0,0.171685516834259,2.0,6.0,76.9888000488281,2.00970911979675,233.0,9.08245372772217,15.621696472168,1.0,366.160339355469,24.7674980163574,-0.268806308507919,0.83899998664856,0.0833333358168602,-576.335266113281,0.0,0.599595069885254,-57.6730728149414,0.0,2.0660080909729,0.441724717617035,4.69155597686768,0.0,0.0,17.2892417907715,15.3070135116577,1.0,0.120392583310604,0.0,0.297980636358261,0.0,0.0,0.534054040908813,0.469020634889603,116.0,0.0,400.88099193573,0.0428407043218613,0.601404964923859,6.0,77.4985,0.0,4.5555,2.68506097793579,0.417470276355743,2.08746743202209,0.291666656732559,3.30192732810974,2.39035105705261,7.55952644348145,387.100006103516,7.27009391784668,34.9739608764648,3.45921683311462,73.7276840209961,0.0,432.033538818359,41.0438079833984,5.66476678848267,52.5999984741211,78.3642349243164,4.1942982673645,552.0,13.964129447937,150.923797607422,2.62153148651123,11.9985370635986,0.170144110918045,25.0,38.2267570495605,8.01819896697998,116.366928100586,0.0,0.0,0.5,5348.9775390625,8.38204193115234,15.4540147781372,2.0,5719.56689453125,2.0,8.65906715393066,0.193659320473671,81.064826965332,3216.63842773438,6.34332323074341,0.0,127.595794677734,0.702019333839417,1.0,0.0,0.0,-210.739135742188,32.8383560180664,11.6546974182129,-1.10497641563416,4.0,4.55907297134399,820.9677734375,0.0,-0.110573455691338,3.02201986312866,6.21937036514282,80.0179901123047,155.421203613281,1.45780980587006,0.828314483165741,1.58294546604156,2.0,244.632507324219,1.35000002384186,2.58697009086609,22.3449192047119,0.324377715587616,0.428571432828903,2.7034707069397,89.5479965209961,13.9591836734694,190.982467651367,2.16599988937378,2.0,-300.605834960938,3.79985390796202,3.73588895797729,3.0,0.0,54.74,1.28,-30.0812091827393,1.39324903488159,0.0,3.0,0.0,0.75,0.576154470443726
+InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,22.6800003051758,-0.605405449867249,0.0893158540129662,0.184839501976967,9.87128162384033,0.329416751861572,21.9096946716309,5.0,2.0,4.5581202507019,0.295108914375305,-0.195908635854721,0.193387821316719,0.0481125228106976,7.99364805221558,4.62235593795776,6.25,0.0,7.0,0.0662677958607674,10.3198261260986,12.0524072647095,-0.171052351593971,10.0,0.262649297714233,2.0,0.0,102.546501159668,0.09514681994915,642.0,1.5876008272171,2.12308406829834,3.0,279.956329345703,2.16368913650513,-0.396377384662628,-0.727999985218048,0.144337564706802,-758.659545898438,1.0,0.234708055853844,-53.7341423034668,1.42381393909454,0.405420333147049,0.504371166229248,0.242359295487404,7.0,0.0,35.5637245178223,105.633987426758,1.40261256694794,0.287972241640091,0.0,0.597728729248047,0.0,0.233333333333333,0.510721385478973,1.61979782581329,146.0,1.0,388.275993347168,0.0354141369462013,0.732839405536652,0.0,98.06,1.0,2.2538,2.81438660621643,0.394546449184418,4.23706817626953,0.20412415266037,6.65250492095947,0.428855359554291,0.0,1548.10998535156,8.04379558563232,31.9720726013184,15.7157430648804,40.2145195007324,0.0,513.151245117188,42.0518951416016,5.36668014526367,144.960006713867,54.3676795959473,3.72085690498352,2166.0,15.5755205154419,56.9344596862793,2.05632495880127,11.9966688156128,0.138440653681755,46.0,54.0342750549316,9.08284759521484,64.0801010131836,1.0,0.0,0.333333343267441,2965.01293945312,6.9802942276001,12.4151363372803,4.0,2982.59912109375,8.0,4.45881652832031,0.108842618763447,289.498779296875,2940.3896484375,2.91389632225037,0.25,784.518859863281,0.402271240949631,1.0,1.63700199127197,0.0,136.026550292969,257.849914550781,17.1521778106689,-1.090123295784,22.0,1.62744808197021,1885.94030761719,3.20187377929688,-0.0772109776735306,0.92382663488388,4.85201644897461,78.3802261352539,415.982879638672,1.95688307285309,0.737350702285767,0.474924474954605,1.0,1127.28076171875,2.11999988555908,1.03127980232239,24.6460857391357,0.0361295826733112,0.5,0.120112083852291,182.787933349609,22.68,194.832580566406,-0.492300003767014,2.0,-527.980895996094,9.87128177393186,4.53008508682251,10.0,7.0,148.45,6.25,-37.395694732666,1.40963900089264,2.38110160827637,10.0,1.0,1.0,0.937405407428741
+InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,20.3136005401611,-0.593276083469391,0.132872551679611,0.188910722732544,9.08734703063965,0.409922629594803,20.37327003479,0.0,0.0,3.9933443069458,0.294602245092392,-0.496214866638184,0.17681011557579,0.0527046285569668,6.89803838729858,1.69931519031525,5.25,1.0,9.0,0.115565717220306,8.11601543426514,6.61022710800171,0.368841022253036,8.0,0.0878570601344109,4.0,0.0,91.6577987670898,0.192579939961433,479.0,2.61995220184326,4.07311487197876,1.0,118.47403717041,4.07837963104248,-0.316130459308624,2.65799999237061,0.096225045621395,-284.867156982422,0.0,0.259679704904556,-19.7751388549805,0.0,0.4231236577034,0.47804519534111,0.6146559715271,9.0,2.0,47.5517959594727,98.4847412109375,0.689297556877136,0.26773801445961,0.0,0.846647024154663,1.0,0.36,0.618587255477905,2.03573656082153,120.0,0.0,353.210995674133,0.0359123535454273,0.80502849817276,0.0,92.0715,2.0,3.5413,2.07172155380249,0.463123142719269,3.6022002696991,0.176776692271233,4.08755731582642,0.27578341960907,0.0,2257.10009765625,7.01139497756958,31.9720726013184,14.064022064209,40.7304763793945,1.0,704.68310546875,41.3741683959961,4.58843755722046,,54.9052658081055,3.51067733764648,1417.0,16.3997764587402,53.6489486694336,2.48788237571716,11.8900003433228,0.131339818239212,52.0,57.150203704834,11.0057945251465,55.4028015136719,1.0,0.0,1.47470700740814,2281.82055664062,8.6869421005249,9.80726623535156,10.0,2251.8583984375,0.0,6.5478982925415,0.122472636401653,505.317413330078,2099.09521484375,5.16771030426025,0.651808023452759,1215.02014160156,0.153352990746498,2.0,3.82593703269958,0.0,535.609680175781,256.000915527344,21.4341259002686,-0.368732511997223,5.0,2.78211879730225,1857.59118652344,3.81720590591431,-0.025596970692277,1.99843728542328,4.83201503753662,47.5195045471191,654.083679199219,2.7070484161377,0.912142932415009,1.25908553600311,4.0,1572.72399902344,1.89999997615814,1.51140880584717,27.7443675994873,0.111803397536278,0.461538463830948,0.110842280089855,67.8746490478516,20.3136,91.5280380249023,0.783999979496002,5.0,-220.076324462891,9.08734693877551,0.628388702869415,8.0,9.0,126.08,5.25,-15.2774362564087,1.55975556373596,0.333333343267441,9.0,0.0,0.857142865657806,0.847825825214386
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,12.0,-0.213393092155457,0.1606485247612,1.92496132850647,5.61224508285522,0.0626395270228386,9.66790962219238,0.0,1.0,1.94990611076355,0.303534626960754,0.0446662381291389,0.214694067835808,0.0,1.55556845664978,0.0,6.25,0.0,4.0,0.0,0.837906002998352,0.333333343267441,-0.0251282285898924,2.0,0.213844642043114,1.0,0.0,50.0533981323242,0.0,135.0,1.82388865947723,1.03849744796753,0.0,116.560180664062,0.300362586975098,-0.32416495680809,2.26799988746643,0.0,-131.772705078125,1.0,0.0,-23.6770553588867,0.0,0.0,0.421686321496964,2.21414399147034,12.0,3.0,20.8208980560303,25.1384220123291,0.5,0.218493044376373,1.0,0.716869831085205,0.0,0.363636363636364,0.591262936592102,0.810430109500885,50.0,1.0,176.15599822998,0.0428048335015774,0.87090128660202,0.0,53.1588,0.0,1.6742,1.49578189849854,0.576435387134552,2.07564282417297,0.25,0.0,0.0,0.25,493.049987792969,1.30997800827026,31.972677230835,6.03913116455078,20.3966674804688,0.0,323.647674560547,16.0557765960693,0.719861328601837,79.4800033569336,21.5552196502686,0.615999102592468,233.0,8.55198383331299,16.3555641174316,0.31856843829155,11.9984836578369,0.286701619625092,26.0,28.3591022491455,4.66511678695679,12.0512313842773,1.0,0.0,0.0,762.169738769531,4.09999752044678,10.9956121444702,2.0,582.986389160156,0.0,2.37295699119568,0.268463432788849,121.497833251953,389.864227294922,0.442390441894531,1.37001347541809,137.354782104492,0.283130139112473,0.0,1.43721640110016,0.0,178.563751220703,54.2750053405762,7.25472593307495,-0.320082068443298,6.0,0.196669667959213,465.413909912109,0.961124539375305,-0.0575126782059669,0.120067939162254,4.48403167724609,41.2991256713867,295.123931884766,1.55313539505005,0.786155343055725,0.0668714940547943,0.0,333.641204833984,1.67999994754791,1.64897918701172,17.6220703125,0.353553384542465,0.5,0.0,88.0364456176758,12.0,47.9859733581543,1.48800003528595,0.0,-54.2487297058105,5.61224489795918,9.91223335266113,5.0,4.0,79.48,6.25,-9.74746799468994,1.58938467502594,0.333333343267441,5.0,2.0,1.0,0.290997445583344
+InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,13.4320983886719,-0.317817628383636,0.0615397691726685,0.812327563762665,4.59183692932129,0.284503877162933,15.8119926452637,0.0,1.0,0.81649661064148,0.187503814697266,-0.255518347024918,0.114139027893543,0.0,0.760079681873322,0.0,2.55999994277954,0.0,2.0,0.0166666675359011,1.13807117938995,1.70914804935455,0.0617328770458698,6.0,0.168907970190048,0.0,0.0,27.1212005615234,0.01490711979568,222.0,0.118306443095207,0.088967464864254,1.0,163.323715209961,0.0860826075077057,-0.344446092844009,0.88400000333786,0.0,-259.58740234375,1.0,0.0833333358168602,-27.8760471343994,0.25,0.16666667163372,0.525368213653564,0.00831743981689215,3.0,0.0,26.4425182342529,37.9628639221191,0.0,0.368240892887115,0.0,0.689024269580841,0.0,0.111111111111111,0.652714133262634,1.09513807296753,92.0,1.0,240.202997207642,0.0346561707556248,0.968308925628662,0.0,59.7012,1.0,1.0287,0.577350258827209,0.433708161115646,1.80476558208466,0.0,2.38110160827637,0.0,1.35923540592194,953.070007324219,1.4267463684082,15.9959192276001,13.0341606140137,26.1166439056396,2.0,436.487609863281,23.6932239532471,1.30473780632019,,39.5535697937012,0.333333343267441,499.0,3.94355487823486,37.7505989074707,0.0,11.9989995956421,0.236302256584167,34.0,37.8394813537598,2.00511074066162,34.6328277587891,1.0,0.0,0.0,321.285400390625,1.24973106384277,6.34719038009644,5.0,212.157257080078,0.0,0.6363884806633,0.179376974701881,190.055374145508,53.5209732055664,0.31819424033165,1.5,302.074798583984,0.310975700616837,0.0,0.781589925289154,0.0,198.550247192383,76.6648864746094,9.55930137634277,-0.49426606297493,9.0,0.185819894075394,834.751403808594,4.05589056015015,-0.0530772469937801,0.0298142395913601,4.37246894836426,46.0773849487305,361.873962402344,0.9730663895607,0.83109200000763,0.0,1.0,575.164001464844,1.78999996185303,0.115470051765442,18.2013397216797,0.0,0.5,0.0,88.710075378418,13.4320987654321,85.7772369384766,0.0912000015377998,1.0,-136.334701538086,4.59183673469388,6.48735380172729,6.0,2.0,97.8,2.56,-14.640435218811,1.61179053783417,1.0,7.0,1.0,1.0,0.409628808498383
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,4.0,-0.145001843571663,,,1.33333337306976,0.0483339503407478,,0.0,1.0,0.0,0.456398069858551,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,3.0,,0.0,0.0,2.88579988479614,0.0,9.0,0.0,0.0,2.0,,0.0,-0.202541187405586,0.0520000010728836,0.0,,0.0,0.0,,1.5,0.0,,0.70677649974823,4.0,0.0,6.74399995803833,,0.0,,0.0,,0.0,0.0,,,12.0,0.0,127.90099811554,,,1.0,10.9865,0.0,0.4892,0.577350258827209,,,0.0,0.0,0.0,0.0,3.03999996185303,0.0,78.9190368652344,,49.5814971923828,0.0,,26.5859260559082,0.0,57.2000007629395,5.32340717315674,0.0,9.0,2.78045749664307,0.0,0.0,15.9934177398682,,4.0,5.45599985122681,1.60356748104095,0.0,0.0,0.0,0.0,62.2679405212402,0.327326834201813,5.15380620956421,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,,,0.0,0.0,0.0,,,,,4.0,0.0,,0.0,,0.0,4.45219135284424,,,,,0.0,0.0,,1.01999998092651,0.0,,0.0,0.5,0.0,,4.0,,-0.840699970722198,0.0,,1.33333333333333,,2.0,0.0,57.2,0.0,,,0.0,3.0,0.0,1.0,0.193335801362991
+InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,19.0476188659668,-0.00600162800401449,0.0649509131908417,0.182715773582458,7.51300716400146,-0.068744421005249,17.06760597229,2.0,1.0,4.61527395248413,,-0.0349917598068714,0.167570680379868,0.0,5.68533277511597,0.814325273036957,5.0,0.0,6.0,0.020833333954215,8.55862236022949,6.73137187957764,0.0696978643536568,1.0,0.00302528566680849,0.0,0.0,46.3053016662598,0.0394672341644764,279.0,2.04905915260315,2.01285099983215,4.0,313.648834228516,2.40606212615967,,6.89300012588501,0.0,-380.319641113281,0.0,0.0555555559694767,-29.196720123291,1.44224953651428,0.131211519241333,0.402093917131424,0.650926232337952,5.0,4.0,26.1293468475342,55.155101776123,0.0,0.325608789920807,0.0,0.552537739276886,0.0,0.285714285714286,0.469632059335709,0.669987916946411,104.0,0.0,274.170993804932,0.0155249694362283,0.963856101036072,0.0,86.1617,1.0,5.0573,2.87395310401917,0.423194140195847,2.86003041267395,0.288675129413605,4.64039134979248,0.816289365291595,1.70639371871948,1344.06994628906,4.64146614074707,,13.0990190505981,25.1778411865234,0.0,698.829772949219,23.878604888916,4.10508346557617,80.3099975585938,35.206787109375,3.448486328125,860.0,12.9665775299072,37.5400085449219,1.5655118227005,,0.232381477952003,42.0,45.1506538391113,6.81359148025513,40.3938865661621,0.0,0.0,0.0,2030.50219726562,6.10735082626343,,5.0,2112.72265625,5.0,3.35925102233887,0.12104107439518,271.479125976562,1962.6748046875,1.82914900779724,2.01734018325806,329.186096191406,0.447462290525436,2.0,3.86907005310059,1.0,73.6526489257812,113.753219604492,7.62790489196777,-0.542577147483826,13.0,1.37451136112213,849.947875976562,6.42411088943481,-0.0416530519723892,0.86203408241272,,40.0789527893066,387.301483154297,1.10855662822723,0.99697470664978,0.395332753658295,1.0,469.628265380859,2.23000001907349,1.80359256267548,10.8822326660156,0.25,0.444444447755814,0.303791433572769,2.12057495117188,19.047619047619,219.852264404297,0.80680000782013,1.0,-266.585174560547,7.51300728407908,0.492782354354858,5.0,6.0,103.67,5.0,-20.4654502868652,1.29492008686066,0.0,1.0,0.0,0.800000011920929,0.174059242010117
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,14.0625,-0.558658480644226,0.114533253014088,0.583213090896606,6.07438039779663,0.404795527458191,13.350830078125,0.0,0.0,3.23994326591492,0.309434205293655,-0.377963572740555,0.204122588038445,0.079056940972805,3.72170567512512,0.0,3.76923084259033,1.0,6.0,0.120451420545578,2.95650362968445,0.81649661064148,0.273106426000595,6.0,0.18680340051651,3.0,0.0,70.3099975585938,0.159559890627861,220.0,4.84628915786743,4.73431158065796,1.0,146.716522216797,2.88943338394165,-0.355085611343384,1.46399998664856,0.096225045621395,-251.657485961914,0.0,0.232307806611061,-26.013204574585,0.0,0.300349175930023,0.528292179107666,5.2399787902832,8.0,0.0,30.8576908111572,42.8666114807129,0.57235711812973,0.261008113622665,2.0,0.745644688606262,1.0,0.375,0.618608474731445,1.27897703647614,76.0,0.0,291.251001358032,0.0445821732282639,0.572973072528839,0.0,69.046,1.0,2.172,1.53326976299286,0.396791934967041,2.72520589828491,0.176776692271233,0.5,0.117851130664349,0.0,601.099975585938,3.34803152084351,31.9742698669434,9.09650993347168,43.8515243530273,1.0,469.065765380859,40.168758392334,2.1934506893158,,56.9230194091797,1.46130645275116,471.0,12.3805389404297,42.0769119262695,0.777895987033844,11.9985847473145,0.206955119967461,29.0,36.96630859375,9.28397274017334,33.4333229064941,0.0,0.0,0.650697648525238,1659.59936523438,10.0856027603149,11.3674831390381,0.0,1393.51989746094,0.0,8.24663734436035,0.162674844264984,248.089447021484,1041.43579101562,4.28214693069458,0.436790227890015,425.538757324219,0.254355311393738,0.0,0.696238338947296,0.0,283.384155273438,94.1239700317383,14.8332939147949,-0.436286389827728,4.0,2.86309313774109,989.393432617188,1.22054314613342,-0.0450978353619576,2.40738558769226,5.21768760681152,51.7289695739746,430.100646972656,1.52911388874054,0.81319659948349,1.74768614768982,1.0,737.735961914062,1.01999998092651,2.52608823776245,25.715763092041,0.335410207509995,0.444444447755814,0.0395284704864025,107.751411437988,14.0625,84.6286087036133,2.28909993171692,1.0,-145.160354614258,6.07438016528926,3.17088961601257,7.0,6.0,158.02,3.76923076923077,-15.0048637390137,1.54369258880615,0.0,9.0,0.0,0.800000011920929,0.716129004955292
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,9.09090900421143,-0.169906988739967,0.149283513426781,3.04108262062073,4.13265323638916,-0.0237864553928375,12.7991027832031,3.0,0.0,1.51372230052948,0.0954993069171906,-0.00238554505631328,0.24078057706356,0.0,1.93947446346283,1.65096366405487,2.21453285217285,0.0,2.0,0.0240562614053488,2.29637384414673,5.85380077362061,0.0848810449242592,1.0,0.0996999740600586,2.0,0.0,47.7925987243652,0.0335307456552982,101.0,0.428021252155304,0.453245371580124,0.0,89.5534133911133,0.409003227949142,-0.375904411077499,0.80400002002716,0.0,-95.378273010254,0.0,0.0680413842201233,-18.5146350860596,0.0,0.164266422390938,0.521020948886871,0.624890267848969,2.0,0.0,15.1972770690918,44.8627128601074,0.0,0.207451939582825,0.0,0.82799881696701,0.0,0.181818181818182,0.235601231455803,0.881854712963104,50.0,0.0,142.09299659729,0.0485025756061077,0.660692512989044,0.0,43.9584,0.0,1.286,0.606493055820465,0.213960364460945,3.08177542686462,0.0,1.65096366405487,0.117851130664349,0.0,374.029998779297,2.45243382453918,15.9982604980469,7.80663251876831,12.9089260101318,0.0,468.746490478516,12.494553565979,1.80933880805969,44.4799995422363,15.660737991333,0.996030151844025,154.0,6.6258978843689,16.214204788208,0.336787670850754,11.9962921142578,0.327276051044464,22.0,24.1187229156494,3.25145387649536,10.7710237503052,0.0,0.0,0.25,707.550170898438,2.10788059234619,8.16245365142822,0.0,633.414123535156,6.0,1.44064462184906,0.116597458720207,224.456039428711,351.588073730469,0.8184415102005,0.16666667163372,239.055419921875,0.172001153230667,0.0,1.66881787776947,0.0,341.549041748047,103.629867553711,13.1482019424438,-0.183188706636429,9.0,0.483134061098099,554.521118164062,1.91031968593597,-0.0355602167546749,0.205387279391289,4.76334571838379,43.7677879333496,431.102478027344,1.91069495677948,0.900300025939941,0.0588427148759365,0.0,459.142852783203,2.00999999046326,0.210300281643867,25.2531509399414,0.0,0.5,0.0196418557316065,51.9093780517578,9.09090909090909,46.6265106201172,-0.790499985218048,0.0,-49.6592597961426,4.13265306122449,6.40314960479736,3.0,2.0,44.48,2.21453287197232,-9.6397533416748,0.970582604408264,0.0,3.0,0.0,1.0,0.322332561016083
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,6.0,-0.0475455746054649,0.106455199420452,4.00374794006348,3.20000004768372,-0.142636716365814,4.12989282608032,0.0,3.0,0.577350258827209,0.100982584059238,0.0,0.251615762710571,0.0,0.288675129413605,0.5,3.0,0.0,2.0,0.0,0.0,2.0,0.0475455746054649,3.0,0.634125351905823,0.0,0.0,20.5160999298096,0.0,29.0,0.115470051765442,0.0258198883384466,0.0,99.3627624511719,0.0,-0.417763918638229,-1.87999999523163,0.0,-116.632781982422,3.0,0.0,-38.8974456787109,0.908560276031494,0.0,0.450074285268784,1.98274564743042,6.0,3.0,8.74565601348877,4.37728929519653,0.0,0.231446787714958,0.0,0.671090006828308,0.0,0.4,0.494980961084366,0.787730693817139,20.0,3.0,84.0299978256226,0.0862352028489113,0.775057971477509,0.0,20.1784,0.0,-1.6681,0.288675129413605,0.274291783571243,1.03914618492126,0.0,0.0,0.0,0.0,139.029998779297,0.288675129413605,15.9987001419067,2.65109825134277,8.32340717315674,0.0,110.529670715332,5.99627590179443,0.0,60.689998626709,6.32836771011353,0.0,31.0,3.33320450782776,6.21312189102173,0.0,11.9965486526489,0.334810435771942,14.0,13.0203437805176,1.707151055336,1.77446901798248,0.0,0.0,0.0,119.19588470459,1.01897192001343,6.06800413131714,2.0,72.5615386962891,0.0,0.421498209238052,0.179192587733269,61.2454719543457,14.5547018051147,0.0577350258827209,0.0,71.8904113769531,0.32890996336937,1.0,0.0,0.0,103.371612548828,9.7183609008789,7.87005519866943,-0.386077105998993,0.0,0.0,354.603973388672,0.0,-0.128758072853088,0.0,3.80696511268616,64.9488525390625,202.734375,0.439648598432541,0.365874618291855,0.0,1.0,237.97119140625,1.46000003814697,0.129099443554878,26.0514068603516,0.0,0.5,0.0,191.567459106445,6.0,30.017204284668,-1.40810000896454,2.0,-35.2344284057617,3.2,8.50523853302002,3.0,2.0,60.69,3.0,-11.7508058547974,1.21934700012207,0.0,3.0,0.0,1.0,0.285273432731628
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,9.55102062225342,-0.00823045987635851,0.0299082882702351,0.60248464345932,4.48148155212402,-0.00412112940102816,9.64069747924805,9.0,0.0,1.29197371006012,0.121401526033878,-0.000300812884233892,0.212907940149307,0.0,1.99603021144867,12.5845041275024,2.47933888435364,0.0,1.0,0.0598527938127518,2.63352584838867,11.6507186889648,-1.72765703609912e-05,0.0,0.0,0.0,1.0,64.1875991821289,0.0614234358072281,153.0,0.582054376602173,0.747986555099487,0.0,191.760360717773,0.831622838973999,-0.178486093878746,3.44000005722046,0.0,-122.359375,0.0,0.185395404696465,-15.5652198791504,0.0,0.190371423959732,0.550818979740143,7.75232648849487,0.0,0.0,10.2588634490967,17.6800212860107,0.0,0.317887812852859,0.0,0.517562508583069,0.0,0.0714285714285714,0.55973893404007,0.330248773097992,64.0,0.0,179.584995269775,0.0325427353382111,0.728773057460785,1.0,56.888,0.0,4.007,0.622008442878723,0.552213728427887,2.05258107185364,0.0,1.65096366405487,0.0833333358168602,0.0,373.010009765625,3.51475310325623,34.9693794250488,7.29977989196777,20.7127532958984,0.0,397.482299804688,15.9517374038696,2.78210639953613,0.0,21.9034748077393,1.44117164611816,246.0,7.83004570007324,19.9034748077393,0.93403172492981,11.9985237121582,0.204338550567627,22.0,29.3011379241943,4.54899740219116,15.9034748077393,0.0,0.0,0.0,1209.32849121094,3.31280851364136,9.8885726928711,0.0,1067.81201171875,10.0,2.166836977005,0.114716917276382,81.7708206176758,752.191955566406,1.48893344402313,0.0,52.1767196655273,0.482437491416931,0.0,0.0,0.0,13.9615650177002,31.6409797668457,5.14149761199951,-0.307836055755615,12.0,0.984832167625427,253.627426147461,0.0,-0.0391595289111137,0.444089740514755,6.27624130249023,28.5003814697266,205.721923828125,0.288336753845215,1.0,0.233293190598488,0.0,131.268035888672,2.67000007629395,0.355648905038834,12.9351615905762,0.0,0.428571432828903,0.0277777779847383,0.0,9.55102040816327,76.2213439941406,2.78430008888245,0.0,-48.635684967041,4.48148148148148,14.5782222747803,0.0,1.0,0.0,2.47933884297521,-6.18689918518066,1.66277158260345,0.0,0.0,0.0,0.75,0.0253396593034267
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,7.11111116409302,-0.196756392717361,0.0651396065950394,0.745916306972504,2.72222232818604,0.204911604523659,6.2781023979187,0.0,1.0,1.47827804088593,0.103952571749687,-0.139732643961906,0.282296150922775,0.0,1.55802857875824,0.5,1.70414197444916,0.0,0.0,0.0612372420728207,2.07593297958374,1.0,0.0392120629549026,2.0,0.0230967812240124,0.0,0.0,45.986198425293,0.197474494576454,67.0,1.64162218570709,1.45725953578949,0.0,137.684326171875,2.01772618293762,-0.28320986032486,0.778999984264374,0.0,-92.9139862060547,0.0,0.0680413842201233,-7.94093418121338,0.0,0.20412415266037,0.530039310455322,2.56672430038452,0.0,0.0,18.3120708465576,9.6610164642334,0.0,0.239423185586929,1.0,0.608793795108795,1.0,0.0,0.60083270072937,0.410834431648254,42.0,0.0,152.203001022339,0.0284172501415014,0.646025955677032,0.0,41.9721,0.0,0.8867,0.760079681873322,0.359040141105652,1.7722841501236,0.0,0.0,0.16666667163372,0.0,289.040008544922,1.81676292419434,31.9733581542969,4.09686517715454,21.9754829406738,2.0,343.8193359375,15.0064668655396,1.33160018920898,,24.8281326293945,0.504473328590393,84.0,7.25813055038452,20.6834526062012,0.0680413842201233,11.9985990524292,0.419594079256058,19.0,23.4679298400879,4.15748739242554,6.11346435546875,0.0,0.0,0.0,1028.15576171875,3.81346583366394,11.9333152770996,0.0,775.884399414062,0.0,2.96736240386963,0.146410778164864,75.4097900390625,266.856079101562,1.64274454116821,0.25,50.8890495300293,0.391206204891205,0.0,1.68179285526276,0.0,76.5795593261719,18.9084491729736,3.51997470855713,-0.263999044895172,3.0,1.30242133140564,237.506423950195,0.70710676908493,-0.0225627925246954,0.48155152797699,6.4361834526062,17.9423351287842,214.263885498047,0.408953130245209,0.976903200149536,0.0750000029802322,0.0,144.592437744141,1.57000005245209,0.717130899429321,10.0013999938965,0.0,0.400000005960464,0.237170830368996,8.1288709640503,7.11111111111111,48.4577522277832,1.60210001468658,2.0,-32.7009124755859,2.72222222222222,2.89178729057312,3.0,0.0,65.07,1.70414201183432,-2.79479765892029,1.48991215229034,0.0,3.0,0.0,0.666666686534882,0.190474957227707
+InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,27.5853061676025,-0.534995079040527,0.0539672859013081,0.285403162240982,13.9212312698364,0.110706396400928,35.5042304992676,13.0,0.0,4.16750335693359,0.371978849172592,0.0960428789258003,0.0865494757890701,0.0,7.20991086959839,17.0665702819824,8.56123638153076,0.0,10.0,0.087630569934845,8.89297485351562,27.529483795166,-0.163972795009613,3.0,0.129396677017212,3.0,0.0,131.053497314453,0.0678500458598137,941.0,1.62817847728729,2.15611481666565,1.0,449.190246582031,2.15424823760986,-0.310364037752151,3.71700000762939,0.0,-1142.908203125,0.0,0.268728733062744,-58.7224006652832,0.0,0.286244958639145,0.127891436219215,10.9514665603638,10.0,4.0,34.9157600402832,158.126770019531,0.650697648525238,0.394612431526184,0.0,0.50701904296875,0.0,0.285714285714286,0.504150450229645,1.29004621505737,164.0,0.0,428.28498840332,0.0309750251471996,0.784958600997925,2.0,118.057,0.0,6.62798000000001,2.20076751708984,0.423066556453705,3.07287240028381,0.0,10.4581613540649,0.328567415475845,0.0,2308.07006835938,9.33768463134766,19.0006103515625,30.5152912139893,39.4619522094727,0.0,793.26904296875,38.6543998718262,6.92393779754639,68.5500030517578,54.977783203125,4.2248272895813,3560.0,18.1510906219482,55.2004165649414,3.40835618972778,11.9973621368408,0.121905036270618,56.0,66.5182418823242,10.348219871521,59.1391677856445,1.0,0.0,0.400594353675842,2992.16235351562,7.60285806655884,10.9233417510986,2.0,3115.00561523438,16.0,4.87599515914917,0.137503206729889,420.944274902344,2985.16015625,3.37387704849243,0.5,1071.03979492188,0.49298095703125,1.0,3.71375250816345,2.0,12.7910842895508,373.299835205078,25.7165088653564,-1.25432813167572,13.0,2.0341055393219,2318.36157226562,4.67043685913086,-0.0644471347332001,1.02680778503418,2.97114562988281,86.9459686279297,461.981353759766,1.9160670042038,0.870603322982788,0.661011695861816,4.0,1175.45349121094,3.54999995231628,0.953950762748718,28.2235641479492,0.0,0.5,0.144641861319542,117.902572631836,27.585306122449,409.289398193359,3.3092999458313,0.0,-1041.38549804688,13.921231326392,1.74974536895752,5.0,10.0,68.55,8.56123662306778,-53.5061836242676,1.0551084280014,0.0,5.0,0.0,1.0,0.85607236623764
+InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,17.8111991882324,-0.20555467903614,0.106637842953205,2.69497585296631,8.90909099578857,0.16498389840126,15.5001268386841,9.0,1.0,2.61323666572571,0.219030529260635,-0.0706994757056236,0.262419253587723,0.144337564706802,3.92775464057922,19.9065036773682,5.23497915267944,0.0,5.0,0.124402515590191,5.35637760162354,18.7114505767822,-0.00650440948083997,3.0,0.063081182539463,0.0,1.0,95.4693984985352,0.143401682376862,446.0,1.20494639873505,1.55750012397766,0.0,208.671005249023,1.7655074596405,-0.335408717393875,3.66799998283386,0.144337564706802,-325.568939208984,1.0,0.268728733062744,-20.4517059326172,0.0,0.321465760469437,0.459507495164871,1.60731685161591,5.0,0.0,26.6773471832275,62.6673049926758,0.0,0.22320719063282,0.0,0.659660398960114,0.0,0.2,0.425948679447174,1.02920353412628,116.0,1.0,307.67499256134,0.0381652377545834,0.678935348987579,1.0,95.4168,0.0,5.3303,1.23537516593933,0.485081166028976,4.06753158569336,0.0,2.63399767875671,0.164266422390938,0.0,1610.0400390625,6.34805154800415,34.9688529968262,9.77969551086426,32.2071990966797,1.0,574.449096679688,28.1147556304932,4.84985828399658,35.8300018310547,39.2013206481934,2.9264874458313,1237.0,13.7845706939697,36.3954162597656,1.97881758213043,11.8999996185303,0.214929088950157,44.0,52.6246528625488,8.4379014968872,33.9416809082031,0.0,0.0,0.0,2364.8056640625,6.37643671035767,11.0492744445801,1.0,2204.17333984375,11.0,4.52580499649048,0.141326069831848,247.981689453125,2097.15576171875,3.17376780509949,0.0,386.901580810547,0.340339601039886,5.0,0.0,2.0,195.783828735352,143.918518066406,14.3472003936768,-0.530998587608337,10.0,1.91517984867096,956.600219726562,0.0,-0.0333564579486847,1.04157376289368,6.08790349960327,43.8517990112305,404.454833984375,1.65290009975433,0.936918795108795,0.609499275684357,1.0,631.031311035156,3.10999989509583,0.646476864814758,23.4000930786133,0.0,0.5,0.063900962471962,38.6767044067383,17.8112,127.94157409668,1.26779997348785,5.0,-199.614715576172,8.90909090909091,3.25633811950684,3.0,5.0,35.83,5.23497917906008,-12.5394687652588,1.37053740024567,0.0,3.0,1.0,1.0,0.228339523077011
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,23.6586894989014,-0.341768890619278,0.0566136129200459,0.0,9.24038028717041,0.0362757034599781,48.8316535949707,8.0,0.0,6.52909851074219,0.432582497596741,0.0457729212939739,0.201226115226746,0.407229274511337,7.91972541809082,11.7522029876709,5.43751811981201,0.0,7.0,0.550671100616455,10.0690298080444,18.6765785217285,0.0524527989327908,2.0,0.0243019033223391,1.0,1.0,116.032600402832,0.586182355880737,719.0,3.09238886833191,3.23703503608704,1.0,604.969421386719,3.61398553848267,-0.310693174600601,6.42500019073486,0.496193736791611,-1193.30114746094,0.0,1.07641398906708,-47.948356628418,0.0,1.38176369667053,0.504828751087189,26.6266326904297,7.0,3.0,30.9535541534424,483.46484375,0.5,0.306620210409164,0.0,0.417502403259277,0.0,0.225806451612903,0.198487281799316,0.823522746562958,156.0,0.0,400.697988510132,0.0201698243618011,0.710159361362457,4.0,107.163,0.0,6.66240000000001,3.59247779846191,0.371998190879822,9.82620429992676,0.455341815948486,8.04298305511475,1.13732385635376,3.97282028198242,1997.06005859375,7.5930643081665,34.9688529968262,36.2409133911133,42.767822265625,0.0,1013.33898925781,35.6933670043945,5.90348052978516,26.2999992370605,55.925708770752,3.8605170249939,2490.0,17.1422424316406,61.0287780761719,2.57428812980652,11.8900003433228,0.157456174492836,51.0,60.6044464111328,9.66043758392334,48.9697494506836,1.0,0.0,0.0,2904.3125,8.30781841278076,10.6044807434082,5.0,2876.21630859375,10.0,5.83561897277832,0.219272434711456,450.336944580078,2563.14892578125,3.5653920173645,0.595275402069092,888.288879394531,0.582497596740723,0.0,4.61173677444458,3.0,-171.360443115234,1516.77722167969,21.7560844421387,-1.14897549152374,12.0,2.39987826347351,2048.59423828125,5.86913633346558,-0.04616729170084,1.27447426319122,3.81638312339783,68.8963012695312,433.609008789062,2.76453638076782,0.975698113441467,0.664167106151581,2.0,855.29296875,3.32999992370605,1.81872248649597,20.9479446411133,0.180165395140648,0.466666668653488,0.374760419130325,25.2394332885742,23.6586888657648,628.308227539062,5.16009998321533,1.0,-1239.33679199219,9.24038026256225,0.511195719242096,2.0,7.0,26.3,5.08680462241333,-49.7981262207031,1.07531416416168,0.0,2.0,0.0,0.875,0.583863437175751
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,11.484375,-0.13661926984787,0.0189999379217625,6.65073442459106,4.47258996963501,-0.00148902332875878,8.63976573944092,4.0,1.0,2.62310361862183,0.294808864593506,-0.165257200598717,0.387884020805359,0.0,4.58098888397217,2.40685200691223,2.24000000953674,0.0,1.0,0.0394672341644764,6.3558669090271,10.3580589294434,0.219339579343796,3.0,0.304378867149353,0.0,2.0,62.3646011352539,0.0965886190533638,169.0,1.02386450767517,1.37711954116821,1.0,265.314758300781,1.59996509552002,-0.327644616365433,1.35000002384186,0.0,-321.347839355469,0.0,0.12359693646431,-44.1479949951172,0.5,0.321635603904724,0.54392284154892,2.23981165885925,3.0,0.0,8.58403491973877,18.5642871856689,0.0,0.194837018847466,0.0,0.44924333691597,0.0,0.0625,0.524636566638947,0.544121146202087,78.0,1.0,237.020994186401,0.0531489998102188,0.879010319709778,2.0,56.78,0.0,1.9051,1.27157127857208,0.144791558384895,3.35122728347778,0.0,7.03056669235229,0.303080826997757,0.0,231.050003051758,4.60364437103271,34.9698524475098,5.12438344955444,32.3344345092773,0.0,335.099975585938,20.9000301361084,3.54362607002258,50.189998626709,32.7441596984863,2.18626070022583,334.0,8.87986373901367,36.2423324584961,1.60719788074493,11.9884376525879,0.270457625389099,20.0,27.9979648590088,4.82013893127441,37.762939453125,2.0,0.0,0.0,1645.43774414062,3.79642915725708,10.1418542861938,0.0,1624.51525878906,6.0,2.50419282913208,0.243359208106995,104.25212097168,1187.94128417969,1.75336956977844,0.0,126.269622802734,0.550756692886353,0.0,0.0,0.0,-48.9017944335938,30.0230827331543,12.3338413238525,-0.667073607444763,13.0,1.15106785297394,583.466125488281,0.0,-0.0916451215744019,0.612984657287598,4.60350942611694,69.7513427734375,216.412963867188,0.164155006408691,0.695621132850647,0.373950779438019,0.0,262.118255615234,2.00999999046326,0.600024223327637,25.6033458709717,0.0,0.428571432828903,0.0849360674619675,146.627746582031,11.484375,127.809471130371,1.49660003185272,0.0,-154.802169799805,4.47258979206049,8.06433582305908,2.0,1.0,53.02,2.24,-21.26731300354,1.21335089206696,0.0,3.0,0.0,0.75,0.339297860860825
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,14.0625,-0.385308176279068,0.0602882616221905,0.254886478185654,5.55765581130981,0.310848027467728,11.1309881210327,2.0,0.0,3.75468635559082,0.297555208206177,-0.241101905703545,0.263715744018555,0.0,4.28588771820068,0.333333343267441,3.49519896507263,1.0,4.0,0.020833333954215,5.41668701171875,5.65685415267944,-0.0259905904531479,2.0,0.0550222061574459,3.0,3.0,74.8251037597656,0.0793735086917877,194.0,2.77381730079651,2.73961186408997,0.0,240.455383300781,3.03362774848938,-0.312516391277313,4.02799987792969,0.0,-309.214202880859,0.0,0.0555555559694767,-31.3983936309814,0.0,0.205950379371643,0.565783679485321,9.41078281402588,7.0,0.0,22.093656539917,29.1068687438965,0.0,0.256996989250183,0.0,0.515916645526886,1.0,0.25,0.553439438343048,0.663444340229034,78.0,0.0,313.48499584198,0.0275248978286982,0.768239140510559,3.0,70.629,0.0,5.1935,1.80055010318756,0.239329397678375,2.93541669845581,0.176776692271233,3.30192732810974,0.284517794847488,0.0,336.079986572266,3.40952301025391,34.9710578918457,7.52450323104858,53.2398338317871,0.0,469.392303466797,36.0421905517578,2.6831591129303,69.5899963378906,50.1037330627441,1.53990840911865,434.0,12.3475112915039,57.1789360046387,0.797337174415588,11.9985437393188,0.242245644330978,24.0,34.8903427124023,7.66249656677246,49.269718170166,0.0,0.0,1.5,1558.91845703125,6.97092723846436,9.9038257598877,0.0,1490.85278320312,6.0,5.08245897293091,0.231343492865562,127.294090270996,1102.97241210938,2.40399289131165,0.25,163.69416809082,0.484083354473114,0.0,0.730296730995178,0.0,15.812331199646,55.0601043701172,6.7913236618042,-0.622508227825165,11.0,1.7229015827179,638.762329101562,1.48600459098816,-0.0632110610604286,0.954301357269287,4.85292959213257,45.0706443786621,256.267700195312,0.671067893505096,0.944977819919586,0.489313811063766,0.0,329.548126220703,1.46000003814697,1.4627867937088,13.6722526550293,0.111803397536278,0.5,0.145718693733215,27.3308010101318,14.0625,119.439743041992,3.06769990921021,0.0,-153.593841552734,5.55765595463138,4.1186318397522,4.0,4.0,69.59,3.49519890260631,-15.5963068008423,1.35855257511139,0.0,4.0,0.0,1.0,0.504551112651825
+InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,17.0526313781738,-0.359250247478485,0.138550788164139,0.0,6.18549346923828,0.250029951334,11.4973459243774,4.0,0.0,4.77382040023804,0.372747480869293,0.0220525972545147,0.271859109401703,0.0,5.46258783340454,3.30192732810974,4.79500532150269,0.0,5.0,0.0277777779847383,8.59252643585205,5.65685415267944,-0.319171071052551,4.0,0.00119632296264172,0.0,2.0,83.4717025756836,0.0402003787457943,239.0,2.97250461578369,3.92145895957947,2.0,228.583068847656,5.52895736694336,-0.24310927093029,3.20499992370605,0.0,-303.782653808594,0.0,0.0833333358168602,-27.5722732543945,0.5,0.131445854902267,0.317003101110458,12.6921186447144,12.0,0.0,28.9706916809082,36.9653091430664,0.0,0.192192569375038,1.0,0.546641826629639,0.0,0.263157894736842,0.481330513954163,0.726476848125458,96.0,0.0,334.159996032715,0.0218206085264683,0.857017993927002,3.0,79.445,0.0,4.3952,3.33321189880371,0.463518381118774,3.12565851211548,0.520220041275024,0.333333343267441,0.934867918491364,0.471404522657394,682.090026855469,3.81332755088806,34.969856262207,6.77872133255005,50.4519729614258,2.0,503.596588134766,37.1067924499512,3.52311825752258,74.3000030517578,77.688591003418,1.87506985664368,664.0,13.2579307556152,52.1278686523438,0.97091519832611,11.9934272766113,0.145919770002365,32.0,40.7893104553223,7.40593099594116,61.1453018188477,0.0,0.0,0.0,2894.41381835938,7.9176812171936,15.0265350341797,1.0,2880.67236328125,5.0,4.49834871292114,0.280433714389801,138.965881347656,2615.27783203125,3.18651390075684,0.595275402069092,184.683074951172,0.453358143568039,0.0,2.86494064331055,0.0,47.0336265563965,82.2143783569336,5.54717874526978,-0.602504551410675,11.0,2.41595697402954,670.072143554688,1.56827390193939,-0.054685216397047,1.37274444103241,6.13445281982422,38.57421875,275.61669921875,1.59296631813049,0.998803675174713,0.431366205215454,0.0,366.289489746094,1.57000005245209,2.69251680374146,11.0019454956055,0.326488703489304,0.5,0.411673933267593,0.603185772895813,17.0526315789474,115.251533508301,3.56259989738464,0.0,-153.167144775391,6.18549346016647,0.154716908931732,5.0,5.0,74.3,4.79500520291363,-13.9019336700439,1.26185202598572,0.0,5.0,0.0,1.0,0.416964501142502
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,8.59171581268311,0.0,0.0288396906107664,1.75764381885529,4.296875,0.0,9.4301815032959,10.0,0.0,0.942809045314789,0.0925872400403023,0.0,0.207615226507187,0.0,1.5,15.6903028488159,2.25,0.0,1.0,0.0641500279307365,1.88561809062958,9.4902057647705,0.0,0.0,0.0,0.0,0.0,59.4714012145996,0.0320750139653683,140.0,0.38490018248558,0.5,0.0,185.609939575195,0.513200223445892,-0.207649797201157,3.91799998283386,0.0,-115.090843200684,0.0,0.20412415266037,-10.7854261398315,0.0,0.117851130664349,0.570801496505737,5.83512353897095,0.0,0.0,10.9320697784424,16.5879383087158,0.0,0.322658807039261,0.0,0.570110499858856,0.0,0.0769230769230769,0.560070931911469,0.353507429361343,58.0,0.0,144.131996154785,0.0353106409311295,0.727493643760681,0.0,51.878,0.0,3.3536,0.333333343267441,0.56864333152771,1.95784938335419,0.0,1.0,0.0833333358168602,0.0,397.0,3.21114253997803,12.1501417160034,7.20036888122559,12.0,0.0,431.761962890625,13.0,2.55807828903198,0.0,16.0,1.17851126194,198.0,6.77350282669067,14.0,0.833333313465118,11.8500003814697,0.0995416045188904,22.0,27.7879295349121,4.07136726379395,10.0,0.0,0.0,0.0,987.413391113281,2.73205089569092,9.40057277679443,0.0,853.910400390625,10.0,1.88091146945953,0.100572310388088,106.279083251953,564.817626953125,1.26120591163635,0.0,65.9002914428711,0.429889500141144,0.0,0.0,0.0,60.5420913696289,29.8520545959473,6.58255338668823,-0.266560852527618,12.0,0.829344630241394,267.721923828125,0.0,-0.0249800272285938,0.320750147104263,6.63689851760864,26.0312175750732,246.152038574219,0.271963536739349,1.0,0.185185179114342,0.0,152.631072998047,2.77999997138977,0.16666667163372,15.245792388916,0.0,0.428571432828903,0.0277777779847383,0.0,8.59171597633136,80.1393127441406,2.41560006141663,0.0,-49.6918487548828,4.296875,3.44349408149719,0.0,1.0,0.0,2.25,-4.65673685073853,1.69951570034027,0.0,0.0,0.0,0.75,0.0
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,15.3900003433228,-0.0588252022862434,0.0993991494178772,2.41474652290344,5.78000020980835,-0.0105730900540948,11.0679044723511,6.0,0.0,4.73345041275024,0.208748668432236,-0.0523757971823215,0.193487390875816,0.0,6.60638332366943,4.67853116989136,3.19113564491272,0.0,2.0,0.0486111119389534,9.3353271484375,12.8784227371216,-0.0357447862625122,2.0,0.115435741841793,0.0,4.0,88.0734024047852,0.144516557455063,294.0,2.61526226997375,3.14166283607483,2.0,428.412689208984,4.27630472183228,-0.218712121248245,2.80200004577637,0.0,-483.74267578125,0.0,0.138888895511627,-51.6035079956055,0.5,0.319444447755814,0.358900457620621,8.77818393707275,3.0,0.0,14.7152423858643,27.7258834838867,0.0,0.28033509850502,0.0,0.338191628456116,0.0,0.1,0.518643438816071,0.381869494915009,100.0,0.0,350.008993148804,0.027668159455061,0.950754046440125,4.0,78.42,0.0,6.2138,2.16865420341492,0.30023917555809,2.1414999961853,0.16666667163372,4.86291837692261,0.814938127994537,0.0,334.070007324219,5.19205951690674,34.9720077514648,7.82626390457153,57.5277061462402,0.0,572.610717773438,36.2593193054199,4.00021934509277,42.5200004577637,54.3958778381348,2.62926650047302,672.0,12.6832818984985,71.5430374145508,1.21674132347107,11.9985237121582,0.19281043112278,25.0,38.3447570800781,7.31895685195923,63.2122230529785,0.0,0.0,0.0,3058.81372070312,6.39008474349976,13.3705997467041,0.0,3100.12768554688,12.0,4.74743032455444,0.184768676757812,141.717346191406,2486.38891601562,3.12286019325256,0.0,160.020309448242,0.661808371543884,0.0,0.0,0.0,-209.488906860352,57.2320785522461,11.5941905975342,-0.747281670570374,15.0,2.29146075248718,730.940734863281,0.0,-0.0797166675329208,1.36948323249817,6.24758434295654,69.5141143798828,218.923782348633,1.10014033317566,0.884564280509949,0.630745947360992,0.0,247.198043823242,2.00999999046326,1.2711638212204,17.910608291626,0.0361295826733112,0.5,0.344117164611816,74.7257690429688,15.39,277.3271484375,2.96280002593994,0.0,-313.144287109375,5.78,5.84793853759766,2.0,2.0,42.52,3.19113573407202,-33.4048309326172,1.17778301239014,0.0,2.0,0.0,1.0,0.269040733575821
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,4.16666650772095,-0.117957346141338,0.0749201476573944,8.36280918121338,1.63265311717987,0.0580769814550877,3.64242768287659,0.0,3.0,0.40824830532074,0.159928798675537,-0.0119623141363263,0.335225433111191,0.0441941730678082,0.433012694120407,0.0,0.979591846466064,0.0,0.0,0.0220970865339041,0.0,0.5,0.0,4.0,0.282198935747147,0.0,0.0,18.7336006164551,0.0,29.0,0.0754441767930984,0.0662912577390671,0.0,106.706161499023,0.0,-0.319627285003662,0.347000002861023,0.144337564706802,-102.660636901855,0.0,0.144337564706802,-27.1705017089844,0.0,0.0,0.529592752456665,0.782163381576538,0.0,0.0,7.21924209594727,3.54291176795959,0.0,0.192390814423561,0.0,0.666642725467682,0.0,0.0,0.459054410457611,0.641368508338928,26.0,0.0,80.0499992370605,0.088629201054573,0.510035157203674,0.0,18.7931,3.0,-0.7827,0.288675129413605,0.293645828962326,1.22103440761566,0.0,0.0,0.0,0.0,114.040000915527,1.12993609905243,14.1031160354614,2.14850211143494,7.43995237350464,0.0,229.764892578125,7.19091415405273,0.288675129413605,59.939998626709,8.77232265472412,0.0,26.0,3.20710682868958,2.52617335319519,0.0,11.9989995956421,0.288775503635406,12.0,11.9207582473755,1.70710682868958,0.0,0.0,1.31037068367004,0.0,248.555191040039,1.03033006191254,6.59975957870483,0.0,56.8419914245605,0.0,0.566941738128662,0.196890890598297,68.3049697875977,0.0,0.309359222650528,0.0,65.7153396606445,0.333357244729996,0.0,0.0,0.0,106.683181762695,7.90124082565308,9.08104801177979,-0.320718795061111,5.0,0.0441941730678082,307.959808349609,0.0,-0.084882490336895,0.0,4.82612133026123,55.5403099060059,213.389343261719,0.272891193628311,0.717801094055176,0.0,0.0,205.299179077148,1.24000000953674,0.0625,28.3698101043701,0.0,0.333333343267441,0.0,90.3306045532227,4.16666666666667,34.1561622619629,-0.884400010108948,1.0,-32.8612098693848,1.63265306122449,16.4234256744385,2.0,0.0,68.32,0.979591836734694,-8.69715595245361,1.28229296207428,1.88988161087036,2.0,0.0,0.5,0.143685355782509
+InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,20.3136005401611,-0.287081509828568,0.144604325294495,0.389187037944794,9.62975788116455,0.0442177765071392,16.1057987213135,8.0,0.0,3.85157823562622,0.279263526201248,0.105088397860527,0.268778622150421,0.0,6.32007503509521,9.75809478759766,5.25,0.0,7.0,0.0561312772333622,9.33304405212402,15.8459873199463,-0.207697778940201,4.0,0.0861392840743065,1.0,0.0,101.783798217773,0.081551268696785,393.0,1.55912888050079,2.27691268920898,2.0,180.514755249023,2.77243638038635,-0.317828595638275,2.67199993133545,0.0,-317.627868652344,0.0,0.170103460550308,-23.0398635864258,0.200000002980232,0.24753525853157,0.308679580688477,5.58187866210938,10.0,3.0,30.9557609558105,72.9849243164062,0.63245552778244,0.189962789416313,0.0,0.737138569355011,0.0,0.28,0.435886919498444,1.2970449924469,118.0,0.0,302.223992347717,0.036532998085022,0.870347380638123,0.0,95.026,0.0,3.4406,1.56160545349121,0.495517015457153,4.32889461517334,0.0,7.93769073486328,0.472972095012665,0.0,1752.0400390625,6.57124948501587,15.9969310760498,9.44793701171875,26.6833953857422,1.0,627.575378417969,26.8269233703613,4.93246650695801,46.6100006103516,37.1551361083984,2.80748152732849,1272.0,14.5752172470093,41.9304084777832,1.69267928600311,11.8900003433228,0.180568277835846,47.0,54.0422401428223,7.95386600494385,42.9856605529785,2.0,0.0,0.0,2543.49389648438,5.86566495895386,11.7425565719604,3.0,2769.869140625,9.0,4.0768575668335,0.158657923340797,347.632934570312,2663.30249023438,2.85160541534424,1.1555141210556,611.683532714844,0.262861400842667,2.0,5.97701930999756,0.0,325.700286865234,184.343490600586,17.2288818359375,-0.462522327899933,9.0,1.75979053974152,1208.34729003906,8.3903112411499,-0.0335501134395599,0.862528026103973,4.81326770782471,48.1281623840332,506.215026855469,2.32896828651428,0.913860738277435,0.442169219255447,1.0,890.719421386719,3.22000002861023,0.768739402294159,25.0882987976074,0.0,0.5,0.153112486004829,59.1544151306152,20.3136,123.964866638184,2.36260008811951,1.0,-218.12451171875,9.62975778546713,2.55576276779175,4.0,7.0,46.61,5.25,-15.8221607208252,1.24008357524872,0.0,4.0,0.0,1.0,0.47928249835968
+InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,17.3553714752197,-0.317677438259125,0.0993166416883469,0.512934625148773,7.05078125,0.348924964666367,16.5604801177979,5.0,0.0,3.36804533004761,0.288849323987961,-0.321390956640244,0.225639000535011,0.0,6.18960809707642,6.94562911987305,4.48753452301025,0.0,3.0,0.0753762871026993,8.21323013305664,6.86852598190308,0.138178169727325,4.0,0.0282738897949457,0.0,0.0,93.1490020751953,0.0980376005172729,328.0,1.69068372249603,3.02158188819885,1.0,139.460220336914,3.72413420677185,-0.261359572410583,2.43300008773804,0.0,-202.472442626953,0.0,0.157617628574371,-10.6673679351807,0.0,0.217914864420891,0.424493044614792,6.57358312606812,5.0,3.0,33.6617622375488,66.3050842285156,0.0,0.256283283233643,1.0,0.759275794029236,0.0,0.136363636363636,0.476026833057404,1.10233891010284,108.0,0.0,282.26299571991,0.0300216060131788,0.791184365749359,0.0,85.5184,0.0,4.1851,2.66697072982788,0.495112985372543,3.73669028282166,0.353553384542465,2.38110160827637,0.377425491809845,1.07456994056702,1605.05004882812,5.98008966445923,31.9720726013184,11.1790590286255,28.9821853637695,2.0,562.955993652344,27.0011444091797,4.33900594711304,,41.3305969238281,3.03930711746216,896.0,14.1458425521851,41.669361114502,1.81222486495972,11.8500003814697,0.179410561919212,44.0,50.4982376098633,8.16397380828857,52.1485710144043,0.0,0.0,0.0,2764.02197265625,7.26056241989136,12.2252826690674,5.0,2840.16064453125,6.0,3.91461849212646,0.198905199766159,254.835952758789,2676.76123046875,3.3371479511261,2.58640933036804,369.978332519531,0.240724220871925,1.0,4.09751462936401,0.0,300.415618896484,151.570404052734,10.0761604309082,-0.349490493535995,12.0,2.27676701545715,841.09716796875,5.34176588058472,-0.0184130910784006,1.34954237937927,6.00845670700073,28.0599670410156,439.875854492188,1.64473128318787,0.97172611951828,0.770153105258942,1.0,638.624694824219,2.67000007629395,1.81046080589294,17.392599105835,0.223606795072556,0.5,0.152476251125336,16.3800849914551,17.3553719008264,80.7943420410156,2.56389999389648,1.0,-117.299591064453,7.05078125,0.0951133891940117,5.0,3.0,61.21,4.48753462603878,-6.17999124526978,1.39563286304474,0.0,5.0,1.0,1.0,0.344526380300522
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,18.0,-0.699491560459137,0.173743888735771,4.13907957077026,8.22684288024902,0.554194211959839,12.2174396514893,0.0,0.0,4.03797245025635,0.458108216524124,-0.275440156459808,0.212342977523804,0.0,5.15534400939941,0.5,5.26748991012573,1.0,8.0,0.0,5.29368352890015,2.0800838470459,0.0548286810517311,6.0,0.171683073043823,3.0,1.0,69.9196014404297,0.0,236.0,1.36288523674011,1.47910904884338,2.0,149.305694580078,1.45696127414703,-0.319395214319229,1.07700002193451,0.0,-268.222137451172,0.0,0.0,-26.8314323425293,0.16666667163372,0.0,0.419919192790985,1.01143252849579,18.0,4.0,38.3149337768555,40.8864631652832,1.85314404964447,0.210434839129448,0.0,0.720872163772583,0.0,0.470588235294118,0.560413539409637,1.29502010345459,80.0,0.0,280.538994789124,0.0403476022183895,0.640239417552948,1.0,69.1905,0.0,2.7426,1.71404576301575,0.445163577795029,2.59428739547729,0.176776692271233,2.38110160827637,0.343418926000595,0.0,990.080017089844,3.48164176940918,34.9688529968262,7.50044631958008,35.5955009460449,1.0,443.0673828125,30.5196666717529,1.70899748802185,74.879997253418,38.3351058959961,0.845798909664154,636.0,12.2077178955078,44.899040222168,0.34145912528038,11.9962491989136,0.159461587667465,37.0,41.1890678405762,6.15796089172363,40.577320098877,1.0,0.0,1.5,1123.98132324219,4.08172750473022,9.9839448928833,5.0,1202.4013671875,2.0,3.01976370811462,0.254984200000763,206.255126953125,1037.49133300781,1.50707244873047,1.59392082691193,370.529663085938,0.279127836227417,0.0,2.53247833251953,0.0,236.289413452148,94.4081726074219,11.54421043396,-0.501442730426788,10.0,0.703836143016815,960.929382324219,4.07289791107178,-0.0501615107059479,0.260260671377182,3.3543438911438,48.4133949279785,385.595092773438,2.12270545959473,0.828316926956177,0.0721140950918198,0.0,692.707275390625,1.67999994754791,0.583911240100861,21.5819644927979,0.0186432246118784,0.444444447755814,0.106562986969948,91.8334197998047,18.0,79.8637390136719,1.00569999217987,2.0,-143.472229003906,8.22684310018904,2.25247740745544,6.0,8.0,74.88,5.26748971193416,-14.3521547317505,1.42549633979797,0.0,6.0,0.0,0.800000011920929,0.790020704269409
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,11.0769233703613,0.00488941185176373,0.0162892639636993,1.90173804759979,4.48148155212402,-0.00726375402882695,7.47087669372559,3.0,0.0,0.0,0.175847336649895,-0.00685753207653761,0.330137401819229,0.0,0.0,1.65096366405487,2.72108840942383,,2.0,0.0,0.0,5.85380077362061,-0.0708917006850243,0.0,0.0,,,11.273699760437,0.0,123.0,0.0,0.0,,232.729278564453,0.0,-0.275286048650742,2.68199992179871,0.0,-151.37109375,0.0,0.0,-22.8460712432861,1.44224953651428,0.0,0.47990208864212,0.301181435585022,2.0,0.0,9.0712423324585,12.9372892379761,0.0,0.240180000662804,,0.399737417697906,,0.153846153846154,0.526056706905365,0.259996026754379,62.0,,176.086996078491,0.0215218458324671,0.554322719573975,0.0,48.823,,2.8578,0.0,0.159455820918083,2.46641564369202,0.0,1.65096366405487,0.0,0.0,205.059997558594,1.20710682868958,16.0169982910156,4.8827657699585,16.8178520202637,,387.712463378906,15.5462341308594,0.728553414344788,68.2799987792969,21.5420475006104,0.426776707172394,240.0,7.24264049530029,21.4876613616943,0.239276692271233,11.9989995956421,0.194819450378418,19.0,21.7287578582764,4.37132024765015,18.0132789611816,0.0,0.0,0.0,350.513763427734,2.56066012382507,8.25090026855469,1.0,302.890960693359,5.0,1.43566012382507,0.202244848012924,60.0889053344727,253.846069335938,0.70710676908493,0.0,39.0828514099121,0.600262582302094,0.0,1.14471423625946,0.0,-77.7461013793945,21.8737316131592,3.23518419265747,-0.390421032905579,12.0,0.364276707172394,252.174789428711,1.5,-0.0589252971112728,0.213388353586197,3.59882807731628,31.1903591156006,154.983169555664,0.121695078909397,1.0,0.119638346135616,0.0,100.803703308105,1.57000005245209,0.0,8.34428787231445,0.0,0.5,0.0,0.0,11.0769230769231,90.2320404052734,0.548799991607666,0.0,-58.6884574890137,4.48148148148148,8.53318786621094,4.0,2.0,91.64,2.72108843537415,-8.85770606994629,1.16541457176208,0.0,0.0,,1.0,0.115718580782413
+InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,14.4099721908569,-0.339242994785309,0.114537708461285,1.27559280395508,5.17479181289673,0.205278247594833,16.3983478546143,3.0,0.0,4.36548757553101,0.352806448936462,-0.179456248879433,0.188766688108444,0.0228217728435993,7.37328433990479,1.79389321804047,2.65927982330322,0.0,2.0,0.0900989770889282,9.29910278320312,8.26637077331543,0.167134791612625,4.0,0.122834280133247,1.0,2.0,71.6328964233398,0.161493748426437,232.0,1.50785207748413,2.03949403762817,2.0,467.788970947266,2.04670238494873,-0.349143147468567,2.18799996376038,0.0680413842201233,-658.9599609375,0.0,0.359561771154404,-56.0423965454102,0.25,0.773125171661377,0.379571676254272,5.51592206954956,2.0,2.0,16.4908638000488,62.6366996765137,0.81649661064148,0.272521704435349,0.0,0.391313850879669,0.0,0.105263157894737,0.511445343494415,0.551231801509857,96.0,0.0,277.041993141174,0.0305746737867594,0.69934070110321,2.0,65.8312,0.0,3.4863,2.06008291244507,0.451108187437057,3.09546184539795,0.144337564706802,3.78929138183594,0.508714139461517,1.83548891544342,478.059997558594,5.67758846282959,34.9698524475098,11.424656867981,36.1089019775391,1.0,674.121520996094,24.7303981781006,3.71452355384827,,41.0687408447266,2.57059955596924,559.0,10.9562530517578,42.2349891662598,1.28520858287811,11.9885320663452,0.200257673859596,27.0,34.9871368408203,5.80018472671509,46.5964393615723,2.0,0.0,0.0,2083.60327148438,4.82022571563721,10.4792003631592,1.0,1987.9072265625,7.0,3.0411159992218,0.250377357006073,231.120422363281,1607.66259765625,2.11012005805969,0.333333343267441,325.572265625,0.608686149120331,0.0,1.89521038532257,0.0,-167.05549621582,145.457855224609,18.058219909668,-0.857437551021576,12.0,1.15123641490936,1082.59399414062,2.28830480575562,-0.0729222670197487,0.687051653862,4.90685224533081,79.5397186279297,300.733459472656,1.87822914123535,0.877165734767914,0.300581455230713,0.0,423.634033203125,2.11999988555908,1.01448941230774,23.4973220825195,0.0589255653321743,0.5,0.0951062366366386,94.4009017944336,14.409972299169,359.506317138672,2.34859991073608,0.0,-506.425537109375,5.17479191438763,3.47889804840088,4.0,2.0,46.61,2.65927977839335,-43.0698394775391,1.34212517738342,0.0,4.0,0.0,1.0,0.511789619922638
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,12.0714282989502,-0.391043871641159,0.0825164392590523,0.998944520950317,5.77777767181396,0.231138527393341,10.3571033477783,4.0,0.0,2.08355402946472,0.294823497533798,-0.0625985562801361,0.414128750562668,0.0,3.09615325927734,3.96540641784668,2.99432897567749,0.0,4.0,0.0277777779847383,4.18144035339355,6.87156677246094,-0.306934177875519,4.0,0.196599021553993,2.0,0.0,52.4924011230469,0.0277777779847383,148.0,0.529799103736877,0.661310255527496,2.0,143.588623046875,0.67640632390976,-0.346024066209793,0.94599997997284,0.0,-196.524185180664,0.0,0.0833333358168602,-29.7854824066162,0.200000002980232,0.096225045621395,0.491220027208328,1.07039713859558,4.0,0.0,16.6800708770752,30.4818534851074,1.26491105556488,0.127516105771065,0.0,0.725897490978241,0.0,0.285714285714286,0.446219623088837,0.99350780248642,64.0,0.0,184.105995178223,0.0410002656280994,0.752500891685486,0.0,49.121,0.0,1.2598,0.743570029735565,0.415359169244766,4.28917407989502,0.0,3.96540641784668,0.248005643486977,0.0,394.040008544922,3.2067391872406,15.9992876052856,5.21329784393311,17.0978755950928,0.0,420.861694335938,15.9925518035889,2.44273996353149,52.5999984741211,20.8773059844971,1.28027105331421,295.0,7.9423942565918,23.3209190368652,0.625942349433899,11.9962491989136,0.230232909321785,24.0,27.4759292602539,3.96034336090088,21.9851036071777,2.0,0.0,0.200000002980232,945.051940917969,2.52874708175659,9.19657230377197,0.0,945.112548828125,4.0,1.73768270015717,0.214623674750328,199.20002746582,727.098876953125,1.05902874469757,0.142857149243355,272.637359619141,0.274102509021759,0.0,1.61641240119934,0.0,236.6728515625,59.9491500854492,11.2512493133545,-0.375153481960297,12.0,0.636608183383942,716.973327636719,2.41710042953491,-0.0568587891757488,0.255171269178391,4.60173416137695,51.2634773254395,380.261474609375,0.854631304740906,0.803400993347168,0.105044350028038,0.0,520.449157714844,2.11999988555908,0.227670907974243,21.4779949188232,0.0,0.428571432828903,0.0448895953595638,102.988418579102,12.0714285714286,75.2189178466797,1.03460001945496,0.0,-102.94921875,5.77777777777778,2.97677445411682,4.0,4.0,52.6,2.99432892249527,-15.6031284332275,1.35279881954193,0.0,4.0,0.0,0.75,0.562051951885223
+InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,18.7810649871826,-0.402944058179855,0.0065145343542099,1.18080842494965,6.95749998092651,0.391086637973785,256.754089355469,0.0,0.0,5.07075834274292,0.267159193754196,-0.524561107158661,0.0134200239554048,0.435180127620697,8.04023265838623,4.20253658294678,3.48559665679932,0.0,5.0,0.656768620014191,10.8286571502686,12.2891416549683,0.385595083236694,5.0,0.139629781246185,1.0,0.0,87.4697036743164,0.746890723705292,489.0,2.71335363388062,3.20906567573547,3.0,397.075866699219,3.76379776000977,-0.298735082149506,3.19700002670288,0.560343742370605,-711.544677734375,0.0,1.28804743289948,-44.7900314331055,0.57235711812973,1.81203305721283,0.443898022174835,0.953161716461182,4.0,3.0,34.1001739501953,1293.70556640625,0.94494080543518,0.485049068927765,0.0,0.586159646511078,0.0,0.192307692307692,0.251331925392151,1.05037546157837,132.0,0.0,306.211992263794,0.0240523237735033,0.341019779443741,0.0,86.2782,0.0,2.9028,2.5618588924408,0.388728886842728,3.44564604759216,0.16666667163372,8.0873851776123,0.651942789554596,2.51193714141846,2049.05004882812,7.35265398025513,15.9979362487793,251.635803222656,27.4578647613525,1.0,825.517028808594,28.1590156555176,5.57721090316772,,41.0956039428711,3.40310382843018,1415.0,14.8477916717529,42.4799346923828,2.07975745201111,11.8900003433228,0.166620895266533,49.0,54.4178237915039,8.64708709716797,41.3605308532715,3.0,0.0,0.0,2529.75952148438,7.86386108398438,9.89323616027832,4.0,2348.41088867188,1.0,5.32120132446289,0.148996785283089,539.631469726562,1987.71032714844,3.65830731391907,1.62865054607391,966.998840332031,0.413840353488922,4.0,3.21778392791748,5.0,165.338745117188,3000.71264648438,22.1430988311768,-0.741585910320282,7.0,2.60080742835999,1719.36999511719,6.70091533660889,-0.0466810613870621,1.26147377490997,5.03371953964233,67.8680114746094,562.414611816406,1.67263329029083,0.860370218753815,0.640010058879852,2.0,1007.82531738281,3.0,1.77415037155151,23.0779762268066,0.16666667163372,0.5,0.28924697637558,133.973449707031,18.7810650887574,380.990539550781,0.97630000114441,5.0,-682.720336914062,6.9575,0.597891926765442,5.0,5.0,63.68,3.24107142857143,-42.9756126403809,1.08395886421204,0.0,5.0,0.0,1.0,0.584840416908264
+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%2C1-2H3,18.0499992370605,-0.363818198442459,0.0351015701889992,0.936573028564453,10.6875,0.193818584084511,17.6133060455322,4.0,0.0,1.94548285007477,0.295126080513,-0.032525472342968,0.440425604581833,0.0,3.09814167022705,10.3424243927002,6.54934597015381,,10.0,0.0277777779847383,4.37448453903198,11.9466505050659,-0.324566423892975,4.0,0.126673817634583,,,73.9672012329102,0.0277777779847383,370.0,0.505391359329224,0.659422278404236,,159.02067565918,0.714704036712646,-0.312769204378128,3.64599990844727,0.0,-263.745391845703,0.0,0.0833333358168602,-24.3693161010742,0.200000002980232,0.096225045621395,0.581003606319427,0.0384944416582584,7.0,4.0,29.7985534667969,82.167350769043,1.26491105556488,0.143354624509811,,0.746878564357758,,0.5,0.494741827249527,1.23874318599701,88.0,,256.171993255615,0.0306322816759348,0.629424393177032,0.0,76.823,0.0,3.6004,0.743570029735565,0.322587817907333,7.75735092163086,0.0,3.96540641784668,0.248005643486977,0.0,1384.0400390625,4.46201848983765,15.9979305267334,9.23770046234131,23.0978755950928,0.0,548.657287597656,21.9925518035889,3.31807971000671,52.5999984741211,27.5414905548096,2.07509207725525,912.0,12.1850347518921,29.9851036071777,1.24196720123291,11.8900003433228,0.18797579407692,42.0,46.0374450683594,7.13541078567505,31.3134708404541,2.0,0.0,0.200000002980232,1343.42150878906,4.52452898025513,9.60919380187988,4.0,1391.48449707031,4.0,2.82898664474487,0.177267998456955,294.780853271484,1276.85510253906,1.61302578449249,0.0769230797886848,488.911865234375,0.253121465444565,4.0,3.55308365821838,4.0,310.197296142578,144.084838867188,12.0900650024414,-0.419817209243774,12.0,0.969862282276154,1041.9716796875,1.24957597255707,-0.03878990188241,0.51934140920639,4.91119718551636,43.6137008666992,469.217956542969,0.618254721164703,0.873326182365417,0.285608470439911,0.0,778.226318359375,2.77999997138977,0.227670907974243,19.2443828582764,0.0,0.461538463830948,0.0448895953595638,79.5813827514648,18.05,99.9029388427734,-0.196199998259544,6.0,-165.695053100586,10.6875,0.931480646133423,4.0,10.0,52.6,6.54934601664685,-15.3097467422485,1.39833331108093,0.0,4.0,0.0,0.857142865657806,0.545336365699768
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,7.11111116409302,-0.000127162595163099,0.131763890385628,1.67523467540741,3.23966932296753,-0.000321628234814852,6.82120227813721,5.0,0.0,1.04044008255005,0.0902036130428314,-7.63912903494202e-05,0.21149368584156,0.0,1.05473780632019,6.08364343643188,2.0,,1.0,0.0320750139653683,1.04044008255005,4.74510288238525,-4.38154120274703e-06,0.0,0.0,,,44.0035018920898,0.0185185186564922,69.0,0.636894524097443,0.51089733839035,,78.7788696289062,0.42459636926651,-0.209916934370995,3.44199991226196,0.0,-38.2062759399414,0.0,0.102062076330185,-4.73694610595703,0.0,0.0589255653321743,0.410876929759979,3.17089247703552,3.0,3.0,13.118483543396,11.7857007980347,0.0,0.242556810379028,,0.773497104644775,,0.111111111111111,0.552677154541016,0.375131607055664,40.0,,108.098997116089,0.0320309400558472,0.844657778739929,0.0,40.531,,2.81,0.5,0.288244247436523,1.44264125823975,0.0,1.0,0.16666667163372,0.0,369.0,1.80083346366882,12.1500968933105,4.47977304458618,9.0,,347.805114746094,9.0,1.25044357776642,0.0,11.0,0.451184451580048,88.0,5.96410179138184,9.0,0.235702261328697,11.8500003814697,0.127306953072548,21.0,23.841516494751,3.35405921936035,5.0,0.0,0.0,0.0,589.866333007812,2.56538414955139,8.75838088989258,2.0,456.686920166016,5.0,1.46623921394348,0.127917096018791,93.5686950683594,221.348648071289,0.837939083576202,0.5,45.3790664672852,0.226502925157547,0.0,2.68246150016785,0.0,190.247360229492,24.415506362915,3.87473106384277,-0.10984967648983,6.0,0.478822350502014,168.678955078125,2.82842707633972,-0.0136195411905646,0.165337100625038,6.0753436088562,15.8774700164795,269.026214599609,0.898788154125214,1.0,0.0740740746259689,1.0,130.472686767578,2.45000004768372,0.38490018248558,11.1405239105225,0.0,0.400000005960464,0.096225045621395,0.0,7.11111111111111,27.399694442749,1.78069996833801,0.0,-13.2883386611938,3.2396694214876,2.17797565460205,0.0,1.0,0.0,2.0,-1.64753401279449,1.25179839134216,0.0,0.0,,0.666666686534882,0.00105927919503301
+InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,19.3263893127441,-0.436413943767548,0.123454488813877,0.462198495864868,8.39273357391357,0.348392695188522,17.3875999450684,4.0,0.0,4.20811891555786,0.316858053207397,-0.323000848293304,0.22725921869278,0.0279508493840694,7.82165241241455,4.79883480072021,4.15879011154175,1.0,8.0,0.0990118458867073,10.2687397003174,10.4794273376465,0.0578402876853943,5.0,0.131806045770645,2.0,1.0,99.8277969360352,0.149724587798119,370.0,4.62140369415283,8.11710739135742,2.0,220.233673095703,9.18538093566895,-0.349189281463623,3.19300007820129,0.0641500279307365,-413.638244628906,0.0,0.339392274618149,-36.4160575866699,0.25,0.61687445640564,0.455186545848846,10.2784357070923,12.0,2.0,33.0725173950195,77.3265228271484,0.666666686534882,0.236964717507362,1.0,0.654502630233765,1.0,0.333333333333333,0.525383770465851,1.22927296161652,116.0,0.0,376.71799659729,0.030706349760294,0.6833536028862,1.0,94.5842,0.0,4.4667,1.8616201877594,0.378923982381821,3.95149230957031,0.176776692271233,5.67623996734619,0.396546006202698,0.0,1175.08996582031,7.12392711639404,34.9688529968262,11.2895307540894,52.0765380859375,1.0,553.421142578125,46.0888442993164,5.01232719421387,,64.5331802368164,3.20632028579712,1137.0,16.0133018493652,70.0726699829102,2.10454869270325,11.9884958267212,0.171221300959587,40.0,51.893482208252,11.7314939498901,77.1226654052734,2.0,0.0,0.5,2937.23388671875,11.2075834274292,12.9021329879761,6.0,3078.14526367188,4.0,9.11801624298096,0.128920406103134,265.943481445312,2891.2958984375,8.16128063201904,0.16666667163372,499.489440917969,0.345497369766235,0.0,2.38097977638245,0.0,196.972152709961,190.473999023438,12.4768848419189,-0.648905873298645,11.0,5.38505029678345,1197.22546386719,1.4485410451889,-0.0571286492049694,3.0725269317627,5.35171270370483,55.9894981384277,417.205841064453,2.14657711982727,0.868193924427032,1.9056715965271,1.0,783.587219238281,2.00999999046326,2.71467137336731,19.5734405517578,0.335410207509995,0.5,0.129439666867256,84.0183868408203,19.3263888888889,140.385650634766,3.20600008964539,3.0,-263.669372558594,8.39273356401384,2.45272278785706,7.0,8.0,123.04,4.15879017013232,-23.2130336761475,1.35949432849884,0.0,7.0,0.0,1.0,0.660801112651825
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,10.0833330154419,-0.00179769203532487,5.5523469155716e-10,6.55404186248779,3.3950617313385,-0.111216224730015,5.95419645309448,0.0,1.0,3.64273452758789,0.171827271580696,-0.0553342513740063,0.448945075273514,0.0,4.97606754302979,0.0,1.5625,,0.0,0.015625,7.01965713500977,0.0,-4.31625630881172e-06,0.0,0.12475061416626,,,56.1422996520996,0.0955731347203255,102.0,2.30384564399719,2.87501883506775,,357.660827636719,3.63859963417053,-0.356198877096176,3.61999988555908,0.0,-351.523620605469,0.0,0.0370370373129845,-51.3817100524902,0.0,0.222222223877907,0.428032398223877,7.20278263092041,0.0,0.0,3.19320702552795,8.77070331573486,0.0,0.163291200995445,,0.231291398406029,,0.0,0.489264130592346,0.227322593331337,60.0,,265.329993247986,0.0350800938904285,0.396095722913742,5.0,53.1568,,4.6592,1.15470051765442,0.461286097764969,2.6731071472168,0.0,9.1254653930664,0.666666686534882,0.0,37.060001373291,2.87293410301208,34.9729766845703,3.28108930587769,51.3382377624512,,407.231567382812,22.0907783508301,1.65868926048279,20.2299995422363,38.1815567016602,0.829344630241394,174.0,9.11668109893799,77.8965454101562,0.222222223877907,11.9985628128052,0.362385421991348,13.0,22.9287929534912,4.55834054946899,58.8057632446289,0.0,0.0,0.0,1599.27185058594,3.80834031105042,11.1922044754028,0.0,1551.85754394531,6.0,3.44343066215515,0.221260190010071,50.0701293945312,752.326538085938,1.72171533107758,0.0,49.2109603881836,0.76870858669281,0.0,0.0,0.0,-250.046737670898,14.7249002456665,7.59416389465332,-0.755518138408661,7.0,0.860857665538788,457.291107177734,0.0,-0.110433012247086,0.383553832769394,6.18343162536621,67.7035980224609,107.614074707031,3.30597638154018e-09,0.87524938583374,0.0962037816643715,0.0,105.767501831055,1.46000003814697,0.764585077762604,16.3218860626221,0.0,0.200000002980232,0.384815126657486,58.0433311462402,10.0833333333333,166.410598754883,2.68379998207092,0.0,-163.555114746094,3.39506172839506,10.2996845245361,1.0,0.0,20.23,1.5625,-23.9066200256348,1.37858259677887,0.0,1.0,,0.25,0.226349651813507
+InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,21.3017749786377,-0.22589910030365,0.0522292219102383,0.569448828697205,12.3984375,0.0709676966071129,31.674337387085,6.0,0.0,2.0790114402771,0.327002555131912,-0.0253239423036575,0.227765530347824,0.0,3.39598774909973,15.3729782104492,8.04432106018066,0.0,11.0,0.0465087704360485,4.77781057357788,13.3140439987183,0.0204473026096821,3.0,0.0448208190500736,1.0,1.0,95.372200012207,0.0455132834613323,644.0,0.696404218673706,0.91174066066742,1.0,506.470062255859,1.05323600769043,-0.266990154981613,7.46600008010864,0.0,-822.981018066406,0.0,0.170103460550308,-47.4823799133301,0.0,0.214363172650337,0.165669143199921,1.20450627803802,12.0,8.0,32.0377616882324,214.190490722656,0.5,0.290003925561905,1.0,0.519932806491852,0.0,0.423076923076923,0.583735346794128,0.844857037067413,116.0,0.0,355.740993499756,0.0271995067596436,0.71750819683075,1.0,104.336,0.0,6.3895,1.04676640033722,0.464830607175827,7.21432256698608,0.0,4.30178546905518,0.136082768440247,0.0,1801.06005859375,6.06066131591797,34.9688529968262,22.8056888580322,41.1094207763672,0.0,1007.71240234375,32.9799423217773,4.75929832458496,,45.446174621582,3.21978902816772,1822.0,15.9834108352661,42.7784309387207,2.07538032531738,11.8500003814697,0.164218008518219,48.0,57.6602401733398,10.0000715255737,44.2700233459473,1.0,0.0,0.0,2224.16064453125,7.13174057006836,10.3049049377441,2.0,2254.20166015625,8.0,4.68397998809814,0.201191753149033,578.6962890625,2111.78051757812,3.18412828445435,0.0,940.343933105469,0.480067193508148,6.0,1.97805309295654,6.0,42.0581283569336,518.047119140625,30.2736320495605,-0.780078053474426,15.0,2.14270162582397,1714.3037109375,0.434940010309219,-0.0450070686638355,1.32538497447968,5.14125823974609,76.1778106689453,548.528198242188,1.65432608127594,0.955179154872894,0.808563590049744,0.0,891.32275390625,2.89000010490417,0.446607679128647,28.6954326629639,0.0,0.5,0.0318100564181805,47.2858848571777,21.301775147929,534.325073242188,1.0974999666214,7.0,-868.243530273438,12.3984375,1.59476912021637,5.0,11.0,77.38,8.04432132963989,-50.0938301086426,1.21423506736755,1.0,5.0,0.0,1.0,0.371731102466583
+InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,16.3718814849854,-0.18556934595108,0.0988508090376854,0.541068971157074,7.85204076766968,-0.0768917500972748,14.0685548782349,7.0,0.0,3.0638473033905,0.231952771544456,0.173260554671288,0.239069938659668,0.0,4.69571876525879,9.66308879852295,4.02337455749512,0.0,6.0,0.0518340393900871,6.01356649398804,14.1664810180664,-0.0799171626567841,2.0,0.0537593066692352,1.0,0.0,86.7435989379883,0.0675251036882401,327.0,1.15595817565918,1.55945336818695,1.0,166.504653930664,1.59715485572815,-0.332817196846008,2.8840000629425,0.0,-228.874252319336,0.0,0.151374712586403,-14.7225379943848,0.0,0.251375645399094,0.504084467887878,1.72055685520172,10.0,3.0,27.8113460540771,48.9590454101562,0.333333343267441,0.24655944108963,0.0,0.725127637386322,0.0,0.285714285714286,0.522096812725067,0.996747255325317,98.0,0.0,250.191993713379,0.0330101102590561,0.814818501472473,0.0,81.966,0.0,3.4755,1.06423509120941,0.424469441175461,3.36336851119995,0.0,4.50879764556885,0.368390560150146,0.0,1384.03002929688,5.5533618927002,15.9959239959717,9.31449794769287,21.9089260101318,1.0,573.187805175781,22.4948310852051,3.96349763870239,29.5400009155273,30.7124824523926,2.37198972702026,832.0,12.2967262268066,34.4866714477539,1.69774210453033,11.8500003814697,0.242067709565163,41.0,46.626651763916,7.10161924362183,29.8229217529297,1.0,0.0,0.0,1886.74060058594,4.74789190292358,9.94801425933838,5.0,1945.18884277344,8.0,3.47625875473022,0.168674886226654,266.075622558594,1607.04577636719,2.33170771598816,0.646330416202545,365.742706298828,0.274872332811356,1.0,4.75412082672119,0.0,272.743347167969,106.595199584961,12.1126070022583,-0.377834498882294,11.0,1.35410368442535,832.656494140625,3.60365414619446,-0.0243045371025801,0.606803238391876,5.25433588027954,34.7185020446777,439.247985839844,1.39068806171417,0.946240723133087,0.360864609479904,1.0,603.782287597656,3.0,0.496786832809448,19.9959621429443,0.0,0.5,0.0889354944229126,32.5648422241211,16.3718820861678,100.860633850098,1.31169998645782,2.0,-138.641174316406,7.85204081632653,0.0,3.0,6.0,29.54,4.02337472607743,-8.91821670532227,1.45065069198608,0.0,3.0,0.0,1.0,0.351166874170303
+InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,21.7027339935303,-0.409012377262115,0.127127811312675,0.292204141616821,10.6837606430054,-0.0707837417721748,17.0133762359619,7.0,0.0,3.75809693336487,0.227300494909286,0.278423577547073,0.374409109354019,0.0,5.59574365615845,15.5708599090576,5.75778532028198,0.0,6.0,0.0974775850772858,7.62748765945435,23.84543800354,-0.245933249592781,3.0,0.124495185911655,3.0,1.0,114.407402038574,0.0998776853084564,523.0,1.4532151222229,1.782719373703,1.0,216.365188598633,1.9645448923111,-0.378121942281723,1.99100005626678,0.0,-439.058319091797,0.0,0.253436774015427,-38.8077278137207,0.0,0.325880169868469,0.52398419380188,1.46434199810028,4.0,3.0,33.1565551757812,86.1404800415039,0.458566069602966,0.123847313225269,0.0,0.685423493385315,0.0,0.206896551724138,0.398264318704605,1.39089334011078,136.0,0.0,365.686990737915,0.0387947931885719,0.810360252857208,1.0,103.2562,0.0,3.5856,1.49379348754883,0.501439034938812,6.36996269226074,0.0,6.64349460601807,0.337267220020294,0.0,1899.06005859375,7.59811925888062,34.9688529968262,8.48054027557373,38.1706161499023,1.0,602.170776367188,33.7749366760254,6.24378967285156,,46.2801399230957,3.96862125396729,1836.0,16.1613292694092,49.722240447998,2.87758421897888,11.8500003814697,0.186276659369469,49.0,58.1174468994141,9.06597995758057,44.6050262451172,1.0,0.0,0.434126824140549,2951.74438476562,6.50876235961914,12.0036182403564,4.0,3135.26538085938,11.0,4.69231748580933,0.111945398151875,324.2509765625,2883.888671875,3.0910267829895,0.200000002980232,657.985168457031,0.314576476812363,0.0,3.42771625518799,0.0,255.067993164062,219.993835449219,18.3525218963623,-0.638353228569031,19.0,2.1231734752655,1395.71252441406,2.85837030410767,-0.0564231127500534,1.13411295413971,4.93645620346069,65.49072265625,471.433197021484,2.16287326812744,0.875504791736603,0.695627570152283,0.0,956.654174804688,3.10999989509583,0.710176825523376,26.6829948425293,0.0,0.5,0.0883537232875824,85.6275863647461,21.7027348394768,148.815628051758,1.21010005474091,4.0,-301.983581542969,10.6837606837607,4.05828523635864,5.0,6.0,48.0,5.75778546712803,-26.6918907165527,1.42368757724762,0.0,5.0,0.0,1.0,0.711455285549164
+InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,17.0526313781738,-0.221941351890564,0.280644416809082,0.0,8.32320022583008,-0.0808344781398773,10.4872121810913,3.0,0.0,2.84527063369751,0.22821244597435,0.173467963933945,0.345753967761993,0.0,5.04876184463501,4.37048530578613,4.23140478134155,0.0,7.0,0.0240562614053488,7.59963750839233,11.2832078933716,-0.14359675347805,3.0,0.0570754110813141,1.0,1.0,82.6396026611328,0.0518248938024044,231.0,1.34450352191925,2.09784436225891,1.0,143.904937744141,2.8262927532196,-0.382300406694412,2.08100008964539,0.0,-207.742263793945,0.0,0.0680413842201233,-20.5273857116699,0.0,0.155437618494034,0.489780753850937,1.91185927391052,10.0,3.0,29.3245544433594,36.4102249145508,0.200000002980232,0.0302012041211128,0.0,0.727663338184357,0.0,0.368421052631579,0.502300620079041,1.05046033859253,88.0,0.0,261.622993469238,0.0312836058437824,0.675000190734863,1.0,80.101,0.0,3.1641,1.09599566459656,0.592226922512054,3.62599539756775,0.0,4.88359355926514,0.328294843435287,0.0,1339.0400390625,4.96095943450928,34.9693794250488,3.91803932189941,28.6216793060303,1.0,498.249145507812,22.446569442749,3.70714950561523,29.5400009155273,29.0003128051758,2.11238074302673,656.0,12.8283252716064,37.5887413024902,1.07599794864655,11.9985160827637,0.264784634113312,41.0,45.9534454345703,7.05207300186157,39.3945808410645,1.0,0.0,0.0,1995.96520996094,4.90519046783447,11.5683069229126,5.0,2248.52416992188,4.0,3.4034059047699,0.158021047711372,203.174728393555,2160.61840820312,2.44951915740967,1.05623698234558,293.304595947266,0.272336632013321,2.0,5.685631275177,0.0,240.598388671875,88.7105484008789,8.73486042022705,-0.393147259950638,9.0,1.62706816196442,762.814208984375,6.07466793060303,-0.0388475880026817,0.77486264705658,4.72395372390747,37.0578994750977,384.503326416016,2.94317746162415,0.942924618721008,0.346379935741425,1.0,555.071960449219,2.67000007629395,0.613974988460541,16.5305137634277,0.0,0.5,0.135511517524719,30.1591167449951,17.0526315789474,76.0405502319336,1.38269996643066,3.0,-109.772720336914,8.3232,0.452445924282074,3.0,7.0,29.54,4.23140495867769,-10.8468399047852,1.58430826663971,0.0,3.0,0.0,1.0,0.434747338294983
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,13.0,-0.663879036903381,0.0689455792307854,0.410240143537521,4.48148155212402,0.540416538715363,8.74667453765869,0.0,0.0,3.93712306022644,0.455169320106506,-0.281187504529953,0.388895690441132,0.0,3.31286859512329,0.0,4.15224933624268,1.0,5.0,0.0,3.70475006103516,0.0,-0.161739096045494,4.0,0.137301623821259,3.0,2.0,58.2458992004395,0.0,114.0,5.41833448410034,3.47051763534546,1.0,268.078216552734,3.11068367958069,-0.287688881158829,2.26600003242493,0.0,-393.220001220703,0.0,0.0,-36.9118003845215,0.0,0.0,0.474144518375397,8.26735019683838,13.0,2.0,25.2584495544434,21.0413856506348,1.5,0.156619042158127,0.0,0.373637199401855,0.0,0.416666666666667,0.500031173229218,0.548054993152618,60.0,0.0,373.727994918823,0.0215299520641565,0.75237900018692,4.0,58.7885,0.0,3.6512,2.49692630767822,0.360334366559982,3.40154409408569,0.465451836585999,0.0,0.61237245798111,1.0,205.089996337891,1.58406031131744,78.91943359375,4.7420859336853,123.689979553223,0.0,369.227935791016,37.9461097717285,1.17221164703369,54.5699996948242,95.7728805541992,0.433012694120407,248.0,11.5772085189819,131.981796264648,0.0,11.9988651275635,0.195450514554977,20.0,29.0055503845215,5.68663454055786,65.9625015258789,0.0,0.0,1.5,1088.31823730469,6.61643362045288,13.0214252471924,2.0,851.012023925781,0.0,4.15257549285889,0.310289740562439,68.441780090332,579.505065917969,1.05312252044678,0.25,100.391128540039,0.626362800598145,0.0,0.0,0.0,-108.164520263672,39.5154190063477,3.94379425048828,-0.918755650520325,5.0,0.728197395801544,627.783142089844,0.5,-0.0862441509962082,0.27329483628273,3.67474341392517,46.1264457702637,159.913711547852,0.603044509887695,0.862698376178741,0.0,1.0,234.563125610352,0.910000026226044,3.33353495597839,9.2146463394165,0.747574687004089,0.5,1.32844984531403,58.763988494873,13.0,114.735321044922,2.87529993057251,0.0,-168.294982910156,4.48148148148148,3.19500374794006,4.0,5.0,54.57,4.1522491349481,-15.7979526519775,1.33451008796692,0.0,4.0,0.0,1.0,0.739598512649536
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,23.6586894989014,-0.288121998310089,0.0934947058558464,0.0980623587965965,10.0799999237061,-0.061634935438633,20.136251449585,8.0,0.0,4.8864049911499,0.267464101314545,0.16561795771122,0.186189994215965,0.407229274511337,7.09278106689453,10.2044124603271,5.82579278945923,0.0,7.0,0.576754927635193,9.59420013427734,19.6294040679932,-0.136566579341888,3.0,0.179791510105133,2.0,2.0,118.564903259277,0.640931010246277,703.0,2.49684023857117,2.70376133918762,1.0,509.586730957031,3.17473649978638,-0.307072520256042,4.00799989700317,0.496193736791611,-1048.49670410156,0.0,1.1016058921814,-63.4951553344727,0.0,1.40459990501404,0.30595400929451,11.2004013061523,6.0,2.0,27.170726776123,88.7444839477539,0.534522473812103,0.290236473083496,0.0,0.385819166898727,0.0,0.225806451612903,0.482562124729156,0.793839573860168,152.0,0.0,416.149989128113,0.0248760599642992,0.81541633605957,3.0,107.912,0.0,6.31708,2.70853662490845,0.403112441301346,3.74916815757751,0.16666667163372,9.42908191680908,0.483302026987076,2.6482093334198,1589.06994628906,7.96026802062988,34.969856262207,14.5044498443604,48.6109466552734,0.0,680.528198242188,37.3119049072266,6.40257167816162,59.3199996948242,58.3771896362305,3.88840484619141,2425.0,17.2459125518799,52.5467910766602,2.62241744995117,11.8500003814697,0.149161353707314,47.0,59.1452751159668,9.64611625671387,55.7862701416016,2.0,0.0,0.200000002980232,2762.05981445312,8.33999919891357,10.3233079910278,2.0,2703.07104492188,12.0,5.13575649261475,0.129923895001411,265.599639892578,2595.4443359375,3.31092739105225,0.5,546.482727050781,0.614180862903595,1.0,2.40250897407532,3.0,-189.472030639648,211.257598876953,17.124792098999,-1.26370358467102,13.0,2.31452298164368,1707.14660644531,3.86244177818298,-0.0765277147293091,1.10724103450775,4.54064416885376,84.1348571777344,320.114715576172,1.88263285160065,0.820208489894867,0.525345504283905,3.0,658.649841308594,3.10999989509583,1.84618031978607,20.6397037506104,0.16666667163372,0.466666668653488,0.225947737693787,149.173278808594,23.6586888657648,422.804870605469,3.34669995307922,0.0,-869.939270019531,10.08,1.4443017244339,4.0,7.0,59.32,5.43751795461074,-52.6820220947266,1.19162857532501,0.0,4.0,0.0,0.875,0.631684482097626
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,17.3553714752197,-0.414250105619431,0.0399165377020836,0.76328045129776,7.05078125,0.399855703115463,15.9146566390991,3.0,1.0,3.65136551856995,0.366735994815826,-0.441376090049744,0.191119030117989,0.0353553406894207,6.79193878173828,1.98270320892334,4.05000019073486,0.0,3.0,0.0882791131734848,8.59389019012451,9.84980869293213,0.21503446996212,6.0,0.215797916054726,0.0,2.0,82.7414016723633,0.145135462284088,333.0,1.27205157279968,1.86974239349365,2.0,296.560821533203,1.92393565177917,-0.335412532091141,2.11100006103516,0.078567422926426,-535.712768554688,1.0,0.315898060798645,-46.5758972167969,0.696238338947296,0.603152692317963,0.479161381721497,1.24970042705536,6.0,3.0,22.2476902008057,46.9287910461426,0.0,0.326723337173462,0.0,0.502443730831146,0.0,0.136363636363636,0.529853165149689,0.907623410224915,108.0,1.0,317.066992759705,0.0335932299494743,0.90858119726181,2.0,75.8302,0.0,3.0873,2.06331372261047,0.247874930500984,3.04159379005432,0.0,6.05824279785156,0.37306547164917,0.0,805.080017089844,6.49101209640503,34.969856262207,12.2378053665161,39.8288803100586,2.0,467.411712646484,28.2292327880859,4.12562656402588,,44.6234588623047,3.07228994369507,915.0,12.8896455764771,44.5125389099121,1.65272998809814,11.9885129928589,0.185599327087402,34.0,41.6143074035645,6.92212057113647,56.1704788208008,1.0,0.0,0.0,2274.90991210938,5.62123441696167,10.5567970275879,3.0,2192.85986328125,6.0,3.12200856208801,0.163991138339043,178.496887207031,2039.75610351562,2.39520812034607,0.5,322.439971923828,0.497556239366531,1.0,1.06365919113159,0.0,2.91313171386719,86.4892959594727,11.9342460632324,-0.89879447221756,15.0,1.28845059871674,1076.68786621094,2.97564768791199,-0.0781429186463356,0.822535634040833,5.18118906021118,66.5986328125,299.473968505859,0.63525801897049,0.784202098846436,0.364492654800415,1.0,540.97509765625,2.00999999046326,0.995753526687622,20.0227336883545,0.0,0.5,0.0752226859331131,128.623062133789,17.3553719008264,176.760559082031,1.11790001392365,1.0,-319.303436279297,7.05078125,4.37123918533325,6.0,3.0,73.21,4.05,-27.7608547210693,1.25688946247101,0.0,6.0,1.0,1.0,0.574943542480469
+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%2C1-5H3,17.0526313781738,-0.45906063914299,0.0794613808393478,0.64693409204483,7.69526624679565,0.413914769887924,16.0348472595215,1.0,0.0,3.01612949371338,0.299359709024429,-0.362432897090912,0.262667924165726,0.0,4.7674298286438,0.646330416202545,5.47919130325317,1.0,7.0,0.0144337564706802,5.52602338790894,3.08086538314819,0.218080326914787,4.0,0.0758819952607155,3.0,0.0,81.5680999755859,0.0286596473306417,266.0,1.90711963176727,2.66581845283508,0.0,149.520294189453,2.37209272384644,-0.309417396783829,3.07500004768372,0.0,-228.63655090332,0.0,0.0680413842201233,-17.2070083618164,0.0,0.155437618494034,0.463768273591995,4.06869220733643,9.0,2.0,37.6853485107422,63.2374572753906,0.0,0.243403017520905,0.0,0.777096569538116,1.0,0.368421052631579,0.485526502132416,1.18828475475311,90.0,0.0,283.183997154236,0.0265853386372328,0.699872076511383,0.0,79.249,0.0,4.2353,1.91957592964172,0.325587004423141,4.21184015274048,0.176776692271233,2.94168281555176,0.16666667163372,0.0,1258.06994628906,4.7468409538269,31.9720726013184,10.5488567352295,33.8215484619141,0.0,619.884643554688,33.8517189025879,3.09187316894531,95.370002746582,43.4697799682617,2.04244256019592,720.0,13.7544717788696,41.4071273803711,1.26112627983093,11.8900003433228,0.201694160699844,40.0,46.2586517333984,8.89717674255371,41.7638168334961,2.0,0.0,1.5,1464.86462402344,7.16955280303955,9.67841529846191,7.0,1459.27624511719,2.0,4.55974721908569,0.195726349949837,349.656707763672,1386.63256835938,3.38412761688232,1.54871988296509,534.671936035156,0.222903415560722,0.0,3.25366878509521,0.0,371.744537353516,135.882965087891,11.9621448516846,-0.340849161148071,11.0,1.54264938831329,1025.72033691406,5.53954696655273,-0.0256520416587591,0.986797273159027,4.99172258377075,35.0400581359863,521.264831542969,1.27415120601654,0.924117982387543,0.517177760601044,1.0,797.083740234375,2.00999999046326,1.44108521938324,17.8330497741699,0.111803397536278,0.444444447755814,0.0577350258827209,50.9005165100098,17.0526315789474,100.295997619629,2.0171000957489,2.0,-153.366012573242,7.69526627218935,1.54514157772064,6.0,7.0,95.37,5.47919143876338,-11.5422058105469,1.2748818397522,0.5,6.0,0.0,0.800000011920929,0.543546617031097
+InChI%3D1S%2FC6H13NO3S.Na%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%3B%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,12.0,-0.250372052192688,0.176244139671326,0.556079387664795,4.88888883590698,0.156504809856415,7.51559352874756,0.0,2.0,1.00310969352722,0.41803365945816,-0.0299727711826563,0.35827299952507,0.0,1.82685959339142,6.08364343643188,5.32544374465942,0.0,2.0,0.102062076330185,2.03098368644714,3.04182171821594,-0.0174537599086761,4.0,0.00241365074180067,0.0,0.0,,0.0510310381650925,525163488.0,0.370999544858932,0.554693698883057,2.0,282.229888916016,0.536377310752869,-0.176663428544998,0.319000005722046,0.0,-255.93717956543,0.0,0.102062076330185,-19.1810626983643,1.5,0.0721687823534012,0.454918056726456,,5.0,0.0,21.2124843597412,17.6203479766846,0.0,0.0991121381521225,0.0,0.43532794713974,0.0,0.181818181818182,0.133216187357903,0.394772529602051,52.0,0.0,166.136998176575,0.0174320861697197,0.800820112228394,0.0,39.7501,1.0,1.4497,1.76478433609009,0.473113477230072,2.69263434410095,0.353553384542465,0.0,0.0,0.0,397.059997558594,2.25728917121887,31.9720726013184,3.498379945755,23.4749336242676,0.0,498.605621337891,20.9488468170166,1.57320654392242,77.6100006103516,20.9859600067139,0.679412364959717,11000000512.0,6.29649066925049,14.6682167053223,0.378354996442795,11.8999996185303,0.194502875208855,24.0,48.5675163269043,4.2467188835144,14.4983072280884,0.0,0.0,0.0,886.458740234375,3.08376145362854,9.60125923156738,0.0,630.869201660156,0.0,2.16354775428772,0.46095198392868,108.750160217285,481.382598876953,1.64193844795227,0.0,98.6189346313477,0.56467205286026,6.0,0.0,3.0,-64.6477508544922,37.6132888793945,4.35474491119385,-0.512066900730133,5.0,1.13808786869049,453.249237060547,0.0,-0.0383765548467636,0.371736943721771,-1.48355650253507e-06,27.8938274383545,217.582122802734,1.32457935810089,0.997586369514465,0.190688937902451,1.0,197.312057495117,1.46000003814697,0.216596737504005,8.71276569366455,0.0,0.999000012874603,0.0,1.20637154579163,9.09090909090909,141.061874389648,,5.0,-127.920471191406,3.6,0.61868691444397,3.0,2.0,77.61,3.78698224852071,-9.58692455291748,1.06124770641327,0.0,4.0,0.0,999.0009765625,0.285632908344269
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,12.0714282989502,-0.083590880036354,0.023865319788456,0.0832294002175331,5.77777767181396,0.0125428251922131,46.4619140625,5.0,0.0,1.93680453300476,0.102512523531914,-0.0109102427959442,0.0718218088150024,0.0,2.85430860519409,7.15874099731445,3.96000003814697,1.0,5.0,0.0320750139653683,2.7887110710144,3.44160127639771,0.00173615640960634,1.0,0.005653559230268,1.0,0.0,72.3348007202148,0.039283711463213,170.0,5.49251508712769,7.34266519546509,0.0,230.972900390625,6.21160078048706,-0.34125080704689,3.66199994087219,0.0,-187.223495483398,0.0,0.102062076330185,-12.005069732666,0.0,0.0721687823534012,0.546504735946655,4.59888029098511,8.0,2.0,24.6541042327881,190.495635986328,0.0,0.428234666585922,1.0,0.652634739875793,1.0,0.357142857142857,0.110909685492516,0.529016852378845,64.0,0.0,231.217000007629,0.0296676643192768,0.397071421146393,0.0,68.977,0.0,4.7952,1.13090085983276,0.388622432947159,3.33697867393494,0.176776692271233,0.0,0.0,0.0,659.039978027344,3.11491703987122,31.9730739593506,42.0161056518555,32.6803894042969,0.0,661.168823242188,31.7858638763428,2.0809338092804,76.4300003051758,41.3203964233398,0.98559856414795,316.0,11.0003433227539,34.0891990661621,0.594861328601837,11.8500003814697,0.420945674180984,29.0,37.8338966369629,9.00868606567383,27.1707897186279,0.0,0.0,0.0,1407.27368164062,10.2958879470825,12.5554723739624,4.0,1269.15893554688,6.0,8.20757389068604,0.125902980566025,288.548950195312,1019.22009277344,5.65989065170288,0.200000002980232,233.893859863281,0.347365260124207,0.0,3.10698246955872,0.0,202.982238769531,392.422882080078,13.1169443130493,-0.281569570302963,6.0,3.38220000267029,538.981628417969,0.447213590145111,-0.0180546902120113,1.82041966915131,5.35234975814819,31.7319316864014,433.955139160156,1.10882842540741,0.99434643983841,1.00565886497498,0.0,351.758148193359,2.11999988555908,3.39741611480713,19.7268619537354,0.580947518348694,0.5,0.0,3.75921010971069,12.0714285714286,153.580368041992,2.14450001716614,2.0,-124.490158081055,5.77777777777778,1.58242321014404,3.0,5.0,76.43,3.96,-7.98250722885132,1.04603683948517,0.0,3.0,0.0,1.0,0.152647241950035
+InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,12.4567470550537,-0.164527058601379,,,6.07438039779663,-0.0672471523284912,,5.0,1.0,1.87561523914337,0.199127539992332,0.0325915552675724,,0.0,2.97497844696045,6.45515155792236,3.49519896507263,0.0,2.0,0.0945750176906586,3.57279539108276,8.00344467163086,0.109154462814331,3.0,,1.0,0.0,42.0199012756348,0.10809437930584,238.0,0.94354808330536,1.20997631549835,0.0,,1.28226053714752,-0.366386115550995,3.7739999294281,0.0,,1.0,0.185395404696465,,0.0,0.203614637255669,,0.153507232666016,3.0,0.0,19.7276916503906,,0.25,,1.0,,0.0,0.117647058823529,,,78.0,1.0,222.203996658325,,,0.0,67.2758,0.0,3.2695,0.811611413955688,,,0.0,3.14734530448914,0.19245009124279,0.0,660.039978027344,4.31372308731079,31.9720726013184,,24.036678314209,0.0,,21.6682167053223,3.08332085609436,,29.3897457122803,1.59447717666626,459.0,9.82838535308838,31.3908805847168,0.992761492729187,11.9962186813354,,29.0,35.3923072814941,6.05270099639893,21.8246440887451,1.0,0.0,0.0,1574.22058105469,4.45836496353149,11.4480514526367,3.0,1459.92895507812,2.0,3.29184412956238,,,1111.70959472656,2.21097350120544,0.0,,,6.0,1.25351905822754,0.0,,,,,12.0,1.46519470214844,,1.70914804935455,,0.568450570106506,6.25758361816406,,,,,0.28918269276619,0.0,,2.33999991416931,0.379690766334534,,0.0,0.444444447755814,0.0931186228990555,,12.4567474048443,,0.391799986362457,2.0,,6.07438016528926,,4.0,2.0,67.12,3.49519890260631,,,0.0,4.0,1.0,0.800000011920929,0.322891980409622
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,19.3222351074219,-0.242021694779396,0.0708715692162514,3.71541929244995,7.78799343109131,-0.129058614373207,19.3425235748291,2.0,2.0,4.92870712280273,0.290362358093262,-0.146106049418449,0.15866419672966,0.0,7.74906301498413,10.8488063812256,3.80580282211304,0.0,4.0,0.215902388095856,11.5133409500122,20.277099609375,0.288331657648087,6.0,0.277865380048752,0.0,0.0,96.1724014282227,0.357806622982025,558.0,2.15444278717041,2.86790466308594,2.0,215.889923095703,3.53887033462524,-0.35058930516243,1.85500001907349,0.0,-452.725433349609,0.0,0.375888139009476,-44.8317070007324,0.94494080543518,0.775881409645081,0.433483451604843,0.360480159521103,2.0,2.0,35.2959671020508,70.3721618652344,0.0,0.327848166227341,0.0,0.684199392795563,0.0,0.137931034482759,0.564114391803741,1.43477964401245,144.0,1.0,337.224991798401,0.0386972427368164,0.820107638835907,1.0,91.3241,0.0,1.198,1.97935700416565,0.427326172590256,3.06896591186523,0.0,10.7566661834717,0.63663649559021,0.0,2159.07006835938,8.14951515197754,18.9984073638916,14.9027223587036,30.9054145812988,3.0,493.671020507812,32.0737266540527,6.77823734283447,,45.2606315612793,5.23650789260864,1601.0,14.9495706558228,53.0220603942871,3.99460816383362,11.9961566925049,0.157860830426216,50.0,55.7060317993164,9.3375186920166,52.8895721435547,1.0,0.0,0.0,3108.82080078125,7.38068819046021,10.9861907958984,7.0,3467.37353515625,6.0,5.49305438995361,0.129117384552956,319.758148193359,3099.75439453125,3.94646501541138,0.0,670.539123535156,0.315800577402115,3.0,2.00016760826111,0.0,251.847534179688,152.411117553711,18.085018157959,-0.662240028381348,10.0,2.84948754310608,1433.580078125,0.897316217422485,-0.0655791610479355,1.86750531196594,4.42482376098633,71.2862014770508,467.737457275391,1.37083494663239,0.722134649753571,1.21023750305176,2.0,980.854675292969,2.77999997138977,0.95981878042221,26.4544944763184,0.0,0.461538463830948,0.193468108773232,189.95637512207,19.3222354340071,147.588272094727,-0.600399971008301,7.0,-309.495513916016,7.78799351000541,5.67357015609741,3.0,4.0,69.81,3.56033324375168,-30.6481838226318,1.42492401599884,0.0,5.0,0.0,0.857142865657806,0.659746408462524
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,9.2421875,-0.0821050181984901,0.072232261300087,1.11328506469727,3.86776852607727,-0.0609587766230106,10.0306968688965,0.0,0.0,1.82649207115173,0.097245916724205,0.0812335163354874,0.262724637985229,0.0,3.26907587051392,14.8473701477051,1.64828300476074,0.0,0.0,0.136803403496742,4.82355833053589,8.50282955169678,-0.0232678279280663,2.0,0.00567271234467626,0.0,0.0,54.1688003540039,0.205669313669205,170.0,1.10406935214996,1.87841093540192,0.0,27.5385799407959,2.6114501953125,-0.276660978794098,2.5699999332428,0.0,-20.8489265441895,0.0,0.222222223877907,-1.66423058509827,0.0,0.371211022138596,0.525282502174377,0.987638413906097,0.0,0.0,25.8241405487061,24.3224391937256,0.0,0.248782321810722,0.0,0.936856031417847,0.0,0.0,0.562124490737915,0.709275603294373,76.0,0.0,172.14599609375,0.0318274013698101,0.739335238933563,0.0,52.5584,0.0,1.8584,0.605498850345612,0.35728707909584,2.63531136512756,0.0,1.0,0.191638320684433,0.0,1114.02001953125,4.74499130249023,14.0040864944458,6.6708459854126,14.7199764251709,2.0,433.649688720703,16.9971122741699,4.10802173614502,,23.3294811248779,2.5777428150177,271.0,8.96549510955811,23.0247287750244,1.87205219268799,11.8999996185303,0.364110440015793,34.0,36.6558609008789,6.16923141479492,16.6647415161133,0.0,0.0,0.0,1743.30078125,4.78169775009155,10.3902502059937,4.0,1684.17346191406,2.0,3.91961240768433,0.0588592812418938,178.193634033203,1126.13073730469,3.16491675376892,0.0,134.906967163086,0.0631439685821533,6.0,0.0,0.0,381.046508789062,47.0903739929199,6.05369472503662,-0.0478050783276558,4.0,2.56391787528992,330.180816650391,0.0,-0.00381596013903618,1.51187324523926,7.34404706954956,15.5449142456055,408.585113525391,0.724539935588837,0.994327306747437,1.03820252418518,0.0,309.331878662109,2.55999994277954,0.381720691919327,13.8806838989258,0.0,0.428571432828903,0.104056939482689,2.47400426864624,9.2421875,12.0102262496948,-0.993799984455109,10.0,-9.09271049499512,3.86776859504132,0.450405389070511,2.0,0.0,6.48,1.64828303850156,-0.725810348987579,1.44469404220581,0.0,2.0,0.0,0.75,0.162430375814438
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,18.3402652740479,-0.179166406393051,0.129900917410851,0.428655713796616,7.71349859237671,-0.100788466632366,14.3171110153198,8.0,1.0,4.58840990066528,0.303270369768143,0.129028648138046,0.346940755844116,0.0,6.98256731033325,8.69190216064453,4.30839014053345,0.0,5.0,0.0555555559694767,9.56938934326172,15.5898456573486,0.0135192386806011,3.0,0.0814262256026268,1.0,0.0,100.894401550293,0.136886715888977,337.0,1.93664383888245,2.17081260681152,1.0,315.905792236328,2.56192755699158,-0.371004849672318,2.63299989700317,0.0,-505.945953369141,1.0,0.16666667163372,-32.1405448913574,0.333333343267441,0.25,0.364060670137405,6.43586158752441,8.0,3.0,22.9453125,60.3729934692383,0.81649661064148,0.142368733882904,0.0,0.545274436473846,0.0,0.217391304347826,0.491844207048416,0.87329649925232,112.0,1.0,411.991991996765,0.0306030232459307,0.730208575725555,2.0,92.5108,0.0,4.3991,2.07462286949158,0.525312662124634,4.9671893119812,0.096225045621395,3.91424512863159,0.733301997184753,3.14734530448914,1059.05004882812,5.86328792572021,78.9193344116211,7.49011564254761,110.83959197998,0.0,638.149230957031,35.6337203979492,4.49943161010742,46.5299987792969,58.7098159790039,3.01444935798645,993.0,15.3877849578857,63.1484680175781,1.9277560710907,11.8500003814697,0.231605246663094,38.0,49.0946884155273,8.3789529800415,51.2867317199707,1.0,0.0,0.0,2718.20922851562,7.00961065292358,12.0665073394775,2.0,2865.59838867188,10.0,4.21947526931763,0.189310237765312,263.167114257812,2612.85302734375,2.61257028579712,0.5,421.481170654297,0.454725533723831,1.0,2.46885371208191,0.0,62.9059257507324,143.883850097656,14.7700099945068,-0.728275835514069,6.0,1.94318199157715,1112.64025878906,2.92173647880554,-0.0462641939520836,1.28193199634552,5.514732837677,53.4009971618652,378.811706542969,1.85980582237244,0.918573796749115,0.651617705821991,1.0,606.6943359375,2.77999997138977,1.32889437675476,21.2604541778564,0.0279508493840694,0.5,0.145252838730812,56.5682220458984,18.3402646502836,219.465270996094,2.53690004348755,0.0,-351.489501953125,7.71349862258953,3.03409314155579,3.0,5.0,46.53,4.30839002267574,-22.3285980224609,1.38121747970581,0.0,3.0,0.0,1.0,0.402813315391541
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,14.0,-0.763272225856781,0.0554388649761677,0.616372108459473,6.47750854492188,0.666885256767273,12.6848754882812,0.0,0.0,2.51063656806946,0.458035498857498,-0.412969946861267,0.244704112410545,0.0,3.20971894264221,0.0,5.48096895217896,1.0,6.0,0.0,2.57801580429077,2.0,0.215046420693398,6.0,0.250544220209122,4.0,0.0,49.6941986083984,0.0,159.0,0.552688717842102,0.579788684844971,2.0,131.679885864258,0.43774488568306,-0.319486886262894,0.0430000014603138,0.0,-215.608810424805,0.0,0.0,-33.5382308959961,0.16666667163372,0.0,0.443563044071198,0.221746817231178,14.0,4.0,31.2716903686523,35.9823455810547,2.42946577072144,0.274892777204514,0.0,0.75564569234848,0.0,0.461538461538462,0.516918361186981,1.23727214336395,60.0,0.0,211.044996261597,0.0427327752113342,0.761939764022827,0.0,48.4825,0.0,1.4807,1.50412690639496,0.365100026130676,3.10404133796692,0.176776692271233,0.5,0.0,0.0,494.070007324219,2.31682276725769,30.973762512207,8.87759971618652,24.2972278594971,0.0,403.873596191406,24.7335586547852,1.12076044082642,80.870002746582,28.4861698150635,0.520220041275024,332.0,8.69799613952637,24.47487449646,0.343443363904953,11.996319770813,0.192818626761436,27.0,29.4303092956543,4.01046085357666,20.7845134735107,1.0,0.0,1.85314404964447,493.082916259766,2.63429951667786,7.28969812393188,1.0,467.021514892578,2.0,1.57733941078186,0.279719978570938,219.440673828125,411.927642822266,0.75281822681427,1.06486093997955,359.305755615234,0.24435430765152,0.0,1.14297616481781,0.0,275.529388427734,68.0458755493164,12.4096632003784,-0.400098592042923,10.0,0.340150713920593,882.361389160156,2.42946577072144,-0.0622358582913876,0.0879847630858421,3.17193746566772,56.5664596557617,407.209289550781,0.7032350897789,0.749455749988556,0.0461396239697933,0.0,666.752563476562,1.46000003814697,0.348629206418991,23.0282287597656,0.0186432246118784,0.5,0.0,135.015579223633,14.0,70.9608688354492,0.470899999141693,0.0,-116.189247131348,6.47750865051903,6.83112192153931,6.0,6.0,80.87,5.48096885813149,-18.0733890533447,1.32558143138885,0.0,6.0,0.0,1.0,0.831988573074341
+InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,20.0,-0.257107794284821,0.0754306986927986,0.817671358585358,15.3900003433228,0.106714904308319,14.6149435043335,0.0,2.0,0.577350258827209,0.258078664541245,-0.029239559546113,0.387598901987076,0.0,0.40824830532074,19.1782283782959,19.0588226318359,0.0,15.0,0.0,0.288675129413605,3.66455483436584,-0.0077746300958097,5.0,0.190282687544823,1.0,0.0,61.4561996459961,0.0,500.0,0.109956599771976,0.0777510553598404,1.0,114.843460083008,0.0549782998859882,-0.36618372797966,4.69399976730347,0.0,-217.626419067383,0.0,0.0,-29.8097381591797,0.0,0.0,0.571189939975739,11.6110563278198,20.0,12.0,36.7634162902832,59.3520927429199,0.5,0.152727797627449,0.0,0.804963946342468,0.0,0.789473684210526,0.498401284217834,1.52539312839508,78.0,0.0,254.183994293213,0.0368740558624268,0.86368876695633,0.0,82.7198,1.0,2.9336,0.81649661064148,0.399644374847412,5.66473627090454,0.0,0.0666666701436043,0.0,0.0,2120.05004882812,2.87293863296509,15.995924949646,7.84779214859009,22.6289024353027,0.0,476.787475585938,20.6610164642334,1.90647447109222,88.1999969482422,23.0168952941895,1.25969266891479,1296.0,12.8791284561157,18.1627388000488,0.828237235546112,11.9779033660889,0.166773527860641,51.0,51.9745826721191,7.83915185928345,17.1627388000488,1.0,1.0,0.0,911.765502929688,5.21602916717529,7.62052345275879,3.0,825.555358886719,0.0,3.191890001297,0.136126726865768,279.099639892578,776.777709960938,2.08023023605347,0.0,528.889099121094,0.195036038756371,10.0,1.55799615383148,8.0,359.145080566406,122.975654602051,12.7850875854492,-0.369590014219284,4.0,1.3459450006485,1115.82678222656,0.5,-0.0506252013146877,0.863338470458984,3.72172856330872,51.5223617553711,473.988555908203,1.10241544246674,0.809717297554016,0.547972500324249,0.0,898.200317382812,2.55999994277954,0.155502110719681,21.7126235961914,0.0,0.470588237047195,0.0,112.044532775879,20.0,67.6235046386719,-3.40750002861023,12.0,-128.145401000977,15.39,0.992649853229523,5.0,15.0,88.2,19.0588235294118,-17.5529270172119,1.46923553943634,0.0,5.0,0.0,0.888888895511627,0.376236647367477
+InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,18.3402652740479,-0.191579267382622,0.079118087887764,0.706488013267517,6.85714292526245,0.0566780343651772,19.869312286377,0.0,0.0,4.51125478744507,0.266078442335129,-0.150567620992661,0.137932017445564,0.458260327577591,6.90394163131714,1.44224953651428,3.75308632850647,0.0,5.0,0.636521816253662,8.90266704559326,9.47784423828125,0.108615897595882,3.0,0.108654461801052,1.0,0.0,86.4591979980469,0.697323858737946,413.0,2.77576041221619,3.13606452941895,2.0,194.957046508789,3.37407088279724,-0.307410597801208,2.9449999332428,0.574761152267456,-302.396423339844,0.0,1.19974839687347,-31.2749061584473,0.16666667163372,1.58842551708221,0.438162744045258,14.1676959991455,4.0,3.0,30.0689678192139,71.3985900878906,0.70710676908493,0.337212413549423,0.0,0.720650434494019,0.0,0.217391304347826,0.55461448431015,1.11779546737671,116.0,0.0,276.205992698669,0.0324568375945091,0.833785891532898,0.0,85.846,0.0,3.4492,2.4996120929718,0.526241421699524,2.74061417579651,0.16666667163372,9.35554885864258,0.55313503742218,2.8096649646759,1747.03002929688,6.13484001159668,15.9969291687012,15.5566749572754,24.3234062194824,0.0,622.066772460938,24.3283672332764,4.42717266082764,43.3699989318848,34.7670211791992,2.44903612136841,1112.0,14.025710105896,34.6530113220215,1.5067173242569,11.8900003433228,0.198096320033073,46.0,51.8490333557129,7.71570062637329,35.4274826049805,1.0,0.0,0.0,2193.90478515625,7.16413450241089,9.98341941833496,5.0,1998.67712402344,2.0,4.71444368362427,0.171487107872963,350.99951171875,1837.05407714844,3.07025861740112,2.43123912811279,544.432678222656,0.279349565505981,3.0,4.64490032196045,3.0,307.982269287109,158.290817260742,15.8084058761597,-0.433297038078308,4.0,1.94815766811371,1082.50183105469,10.9791650772095,-0.0448131076991558,0.93906831741333,4.73956394195557,53.9264144897461,502.939300537109,1.57202196121216,0.89134556055069,0.461349844932556,3.0,780.105407714844,3.22000002861023,1.81525766849518,22.6515102386475,0.16666667163372,0.5,0.311660498380661,75.8295516967773,18.3402646502836,136.059814453125,3.76399993896484,2.0,-211.041351318359,6.85714285714286,1.212935090065,3.0,5.0,43.37,3.44047080126754,-21.8266429901123,1.51901865005493,0.0,3.0,0.0,1.0,0.415267020463943
+InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,23.2806129455566,-0.519438922405243,0.0301593374460936,0.0,11.2534627914429,0.0494445040822029,26.7370319366455,7.0,0.0,4.1889476776123,0.438198626041412,0.0263792183250189,0.259702771902084,0.0,4.94328117370605,8.97106170654297,8.09951305389404,0.0,10.0,0.0492943525314331,5.85124635696411,14.4580173492432,0.0218576788902283,3.0,0.0938222855329514,3.0,0.0,95.7761993408203,0.0422228537499905,754.0,0.878164649009705,0.883155941963196,1.0,268.412231445312,0.870188176631927,-0.332377970218658,3.58299994468689,0.0,-611.277770996094,0.0,0.16666667163372,-40.1420974731445,0.0,0.218443363904953,0.555631756782532,0.135497614741325,10.0,4.0,33.4991416931152,152.749267578125,0.825481832027435,0.282603412866592,0.0,0.623989522457123,0.0,0.357142857142857,0.624670207500458,1.4210638999939,132.0,0.0,363.205989837646,0.0288243778049946,0.598140895366669,3.0,91.712,0.0,5.0033,2.59413981437683,0.454025983810425,6.94368124008179,0.288675129413605,3.43569183349609,0.599679350852966,1.08554196357727,1602.07995605469,6.19739151000977,19.0012607574463,18.9869804382324,34.963996887207,0.0,646.868103027344,32.4023704528809,4.8188362121582,57.6500015258789,49.2327117919922,3.2749879360199,2356.0,14.9542226791382,45.8591232299805,2.24048924446106,11.9973821640015,0.145881503820419,47.0,52.7548599243164,8.43760871887207,39.268424987793,3.0,0.0,0.608220219612122,1821.85241699219,5.73746776580811,8.49049854278564,4.0,1778.56481933594,8.0,3.49682211875916,0.183580607175827,317.966979980469,1533.22863769531,2.00204133987427,0.142857149243355,724.132934570312,0.376010477542877,3.0,3.235999584198,2.0,177.017959594727,285.797912597656,14.6880664825439,-0.856320321559906,14.0,1.24787724018097,1625.69348144531,2.03771543502808,-0.0562338344752789,0.628140270709991,3.44582653045654,60.7181625366211,445.43017578125,0.80637115240097,0.906177699565887,0.361430644989014,1.0,1014.41571044922,2.67000007629395,0.572224676609039,20.5760631561279,0.0134987309575081,0.5,0.0553561411798,66.9743270874023,23.280612244898,191.604034423828,0.368099987506866,3.0,-436.356018066406,11.2534626038781,1.0635621547699,5.0,10.0,57.65,8.09951325040563,-28.6551322937012,1.63432788848877,0.0,5.0,0.0,1.0,0.888810396194458
+InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,23.2806129455566,-0.677612900733948,0.0690709874033928,0.407163113355637,10.6837606430054,0.595542311668396,23.2837505340576,5.0,2.0,4.28867101669312,0.294689565896988,-0.673881828784943,0.232518151402473,0.0,7.63889122009277,3.80727863311768,6.77953815460205,0.0,8.0,0.0422115363180637,10.0953178405762,9.51453399658203,0.336980193853378,9.0,0.155335947871208,2.0,1.0,98.4304962158203,0.0666891485452652,594.0,1.43145215511322,1.94524192810059,3.0,410.478790283203,2.07078218460083,-0.36176261305809,0.513000011444092,0.0,-1111.21923828125,1.0,0.151374712586403,-54.0894393920898,1.42381393909454,0.254045605659485,0.436914294958115,0.654480993747711,7.0,2.0,32.7041053771973,122.897979736328,1.35477125644684,0.273808151483536,0.0,0.544261813163757,0.0,0.285714285714286,0.531853079795837,1.47338712215424,134.0,1.0,399.706993103027,0.0341505035758018,0.813786029815674,1.0,96.082,1.0,2.9201,2.52571153640747,0.360186785459518,5.41389465332031,0.20412415266037,5.50270652770996,0.428855359554291,0.0,1147.11999511719,7.60611152648926,34.9688529968262,16.261625289917,46.9272727966309,0.0,760.780395507812,42.0036354064941,5.2673864364624,,56.650691986084,3.36389565467834,1958.0,15.4249572753906,60.8938331604004,2.05769515037537,11.9961862564087,0.123649261891842,42.0,50.6938934326172,8.62839984893799,70.6746368408203,3.0,0.0,0.090909093618393,2872.88916015625,6.10556173324585,12.3442010879517,2.0,2935.6591796875,6.0,3.94491815567017,0.108797632157803,441.528228759766,2834.44995117188,2.69532346725464,0.0714285746216774,1195.27404785156,0.455738186836243,0.0,1.77243030071259,0.0,79.7323379516602,287.768402099609,27.7043361663818,-1.23374223709106,23.0,1.61581027507782,2438.2841796875,2.2487781047821,-0.0600533410906792,0.833499372005463,4.83738660812378,84.8484573364258,490.211151123047,1.60823166370392,0.84466403722763,0.437546759843826,0.0,1327.06494140625,1.78999996185303,0.854319393634796,30.7590160369873,0.0361295826733112,0.5,0.120112083852291,139.909530639648,23.280612244898,369.714141845703,0.809000015258789,1.0,-1000.86395263672,10.6837606837607,1.15501606464386,10.0,8.0,148.45,6.77953825260299,-48.7178153991699,1.32895410060883,2.38110160827637,10.0,1.0,1.0,0.927502512931824
+InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,22.2908096313477,-0.79074764251709,0.190461724996567,0.0378379970788956,9.97229957580566,0.756403386592865,14.3788185119629,4.0,2.0,4.35770654678345,0.294350326061249,-0.682878851890564,0.336033523082733,0.0,7.58908128738403,3.96540641784668,6.26086950302124,0.0,6.0,0.0486111119389534,9.99205493927002,6.484206199646,0.253541797399521,11.0,0.144932135939598,2.0,0.0,91.4300994873047,0.0766307339072227,542.0,1.44807934761047,1.95552241802216,3.0,193.507797241211,2.08239483833313,-0.381221890449524,0.580999970436096,0.0,-567.458923339844,1.0,0.151374712586403,-39.6261138916016,1.42381393909454,0.254045605659485,0.22657872736454,0.0668739601969719,7.0,0.0,36.6569328308105,64.7748107910156,1.35477125644684,0.105128563940525,0.0,0.710891664028168,0.0,0.222222222222222,0.355959206819534,2.08467984199524,130.0,1.0,366.249994277954,0.0445975214242935,0.793526709079742,0.0,88.31,3.0,1.1927,2.52571153640747,0.350733369588852,4.83176517486572,0.20412415266037,5.50270652770996,0.428855359554291,0.0,1466.11999511719,7.23944282531738,31.9720726013184,6.80843925476074,38.5745086669922,0.0,572.3193359375,39.3842658996582,5.13594055175781,,51.8659400939941,3.26269459724426,1753.0,14.7140941619873,56.3227310180664,1.85989797115326,11.9961957931519,0.120164826512337,45.0,50.521068572998,8.19360637664795,61.3842811584473,1.0,0.0,0.090909093618393,2789.96411132812,5.99102210998535,12.1847591400146,2.0,2829.662109375,5.0,3.98130059242249,0.100263960659504,318.477752685547,2677.94946289062,2.70116305351257,0.325904011726379,933.931579589844,0.289108335971832,0.0,1.47186672687531,0.0,282.310638427734,169.245223999023,19.9795818328857,-0.847806215286255,19.0,1.64937102794647,1962.78979492188,4.031494140625,-0.0592029914259911,0.816033720970154,4.85228109359741,69.4764022827148,475.818420410156,2.73861455917358,0.85506784915924,0.393464684486389,2.0,1395.33093261719,1.67999994754791,0.838079810142517,29.8502883911133,0.0323152802884579,0.461538463830948,0.114717841148376,97.0068740844727,22.2908093278464,129.519836425781,-0.258599996566772,0.0,-379.815124511719,9.97229916897507,0.879494607448578,10.0,6.0,164.57,6.26086956521739,-26.5227966308594,0.93327134847641,3.63872194290161,10.0,2.0,0.857142865657806,0.958904266357422
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,10.5155553817749,-0.0323376543819904,0.0386051833629608,1.21370530128479,5.18559551239014,-0.0379227101802826,10.7889432907104,7.0,1.0,1.38068211078644,0.126113414764404,0.033585824072361,0.275277525186539,0.0,2.42886900901794,11.5796747207642,2.53439998626709,0.0,3.0,0.0518340393900871,3.37284302711487,11.696270942688,-0.00319017819128931,2.0,0.0530311204493046,0.0,0.0,65.427001953125,0.0697323083877563,181.0,0.559204041957855,0.819384932518005,0.0,137.338684082031,0.943503081798553,-0.328825294971466,1.15299999713898,0.0,-139.723388671875,0.0,0.151374712586403,-13.5598211288452,0.0,0.251375645399094,0.395457148551941,0.125245213508606,4.0,2.0,15.3048982620239,26.3052387237549,0.0,0.264587968587875,0.0,0.697692275047302,0.0,0.2,0.536962032318115,0.709806859493256,68.0,0.0,172.14599609375,0.0477054342627525,0.789014399051666,0.0,62.3268,1.0,1.4936,0.469416111707687,0.291911989450455,2.9699535369873,0.0,2.38110160827637,0.136082768440247,0.0,659.02001953125,3.89639210700989,14.0040864944458,7.40248107910156,14.7199764251709,0.0,430.208892822266,15.498556137085,3.22507834434509,38.0499992370605,19.6647415161133,1.9576632976532,303.0,8.03301525115967,19.8585433959961,1.31503546237946,11.8500003814697,0.323155164718628,28.0,32.655101776123,4.83316898345947,15.664740562439,0.0,0.333333343267441,0.0,1307.78039550781,3.24216079711914,9.96251010894775,2.0,1254.86938476562,8.0,2.24942445755005,0.125547036528587,143.996276855469,893.270324707031,1.58639764785767,0.0,146.49658203125,0.302307695150375,0.0,0.0,0.0,179.623596191406,46.2511444091797,9.8458948135376,-0.30755689740181,11.0,1.0926661491394,462.189331054688,0.0,-0.0298476610332727,0.547699630260468,4.88621807098389,35.2324447631836,316.962280273438,0.416509121656418,0.946968853473663,0.304065406322479,0.0,322.465942382812,2.55999994277954,0.227670907974243,21.6726245880127,0.0,0.5,0.0448895953595638,24.0920886993408,10.5155555555556,62.3930969238281,0.353899985551834,2.0,-63.4764747619629,5.18559556786704,6.25313234329224,1.0,3.0,39.67,2.5344,-6.16024017333984,1.22433125972748,0.0,1.0,0.0,1.0,0.0859493538737297
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,18.7810649871826,-0.250023633241653,0.10324814915657,8.88118553161621,7.70914125442505,-0.0114829326048493,23.5807685852051,9.0,0.0,4.52014017105103,0.41632866859436,-0.0509561449289322,0.40957772731781,0.0,6.60102605819702,13.6788625717163,4.41145849227905,0.0,3.0,0.0971205905079842,9.81948852539062,20.3938236236572,0.158872187137604,2.0,0.14741513133049,0.0,0.0,95.2941970825195,0.138195022940636,436.0,1.70571434497833,2.31763672828674,1.0,424.379272460938,3.09368753433228,-0.304261177778244,2.32299995422363,0.0,-722.51318359375,0.0,0.240950956940651,-61.6958808898926,0.0,0.323965907096863,0.216111972928047,8.43089294433594,3.0,0.0,26.2247257232666,162.436111450195,0.0,0.115380585193634,0.0,0.526066720485687,0.0,0.115384615384615,0.530485272407532,0.8956378698349,128.0,0.0,315.20899105072,0.0392767041921616,0.618145942687988,3.0,87.557,0.0,4.7381,2.59698700904846,0.382619380950928,9.65815734863281,0.288675129413605,6.63197565078735,0.726230323314667,1.62648916244507,1384.05004882812,6.98111391067505,19.0004138946533,11.4879398345947,29.640588760376,1.0,763.439453125,28.5760021209717,6.01499891281128,,45.2480430603027,3.6217052936554,1293.0,13.2544221878052,44.3176345825195,2.75215911865234,11.8500003814697,0.178589627146721,42.0,49.0152740478516,7.80398797988892,43.0372848510742,0.0,0.0,0.0,2608.62280273438,6.26265668869019,11.0307531356812,3.0,2713.142578125,10.0,4.49364709854126,0.244504541158676,421.807983398438,2445.97290039062,3.27712106704712,0.0,718.135498046875,0.473933279514313,0.0,2.32601118087769,0.0,46.682445526123,456.149261474609,31.4926338195801,-0.806879699230194,6.0,2.46219682693481,1524.50402832031,1.54308187961578,-0.0688999965786934,1.35810506343842,3.66526317596436,96.865852355957,471.061737060547,2.4346706867218,0.852584838867188,0.859463512897491,2.0,801.990844726562,3.0,0.905696094036102,35.1699714660645,0.0134987309575081,0.454545468091965,0.15186819434166,132.001556396484,18.7810650887574,380.006591796875,2.90359997749329,2.0,-646.967895507812,7.70914127423823,11.4823589324951,1.0,3.0,22.0,4.41145833333333,-55.2450218200684,1.1292165517807,0.0,2.0,0.0,0.833333313465118,0.490348100662231
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,20.3136005401611,-0.285691052675247,0.0682699605822563,0.0,8.58950614929199,-0.046412356197834,18.872386932373,6.0,0.0,4.60834836959839,,0.0102788805961609,0.127586558461189,0.0,6.10168695449829,5.48673915863037,5.49702548980713,0.0,6.0,0.0481125228106976,8.04668807983398,14.3522424697876,0.0681882053613663,0.0,0.0300334896892309,2.0,1.0,50.7649993896484,0.0795264393091202,467.0,1.14801645278931,1.30554282665253,2.0,351.208435058594,1.46037209033966,,2.47099995613098,0.0,-605.673217773438,0.0,0.136082768440247,-47.0140075683594,0.5,0.285683363676071,0.382570594549179,1.08201599121094,3.0,2.0,21.142276763916,59.1974716186523,0.81649661064148,0.35310760140419,0.0,0.43193182349205,0.0,0.24,0.556433856487274,0.744884014129639,122.0,0.0,350.614990234375,0.0219815652817488,0.854124784469604,4.0,82.961,0.0,5.9812,2.75293874740601,0.274106442928314,2.40786290168762,0.288675129413605,4.7000994682312,0.754987955093384,1.44224953651428,744.090026855469,6.20285034179688,,15.1761064529419,39.6767501831055,0.0,599.682250976562,31.2985782623291,4.93690824508667,52.5999984741211,50.2506294250488,3.40746545791626,1442.0,13.0192022323608,51.5329284667969,2.16802096366882,,0.199034810066223,35.0,41.8937225341797,7.05687046051025,48.326343536377,0.0,0.0,0.25,1953.25732421875,4.97187566757202,,3.0,1988.42944335938,11.0,3.21019530296326,0.241636574268341,165.098876953125,1695.23815917969,2.08590865135193,0.0,284.7197265625,0.568068206310272,0.0,1.40093696117401,0.0,-84.166374206543,125.151176452637,8.4020938873291,-0.97965669631958,17.0,1.3685896396637,1066.19812011719,1.05623698234558,-0.0760436207056046,0.679407715797424,,60.604118347168,267.042053222656,1.28841710090637,0.969966530799866,0.347134828567505,0.0,460.52490234375,2.11999988555908,0.66884708404541,13.5901126861572,0.0134987309575081,0.5,0.100262925028801,18.5682201385498,20.3136,217.134780883789,1.04019999504089,1.0,-374.457763671875,8.5895061728395,1.21868133544922,4.0,6.0,64.28,5.49702541914548,-29.0664329528809,1.21311092376709,0.0,2.0,0.0,1.0,0.622854709625244
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,12.0714282989502,-0.255913019180298,0.0105082970112562,3.50190234184265,5.18559551239014,-0.126059740781784,8.95600032806396,1.0,1.0,2.33358860015869,0.285609513521194,0.185315892100334,0.222295373678207,0.0,2.55570721626282,0.25,3.59183669090271,0.0,3.0,0.0161374304443598,3.85326457023621,4.59175682067871,-0.128822922706604,3.0,0.3320052921772,1.0,3.0,53.8456993103027,0.0614824593067169,168.0,1.00232315063477,0.980071365833282,1.0,341.39794921875,1.25393283367157,-0.329835563898087,1.47000002861023,0.0,-503.379821777344,0.0,0.0555555559694767,-58.2116584777832,0.5,0.205950379371643,0.400449514389038,2.58212757110596,5.0,2.0,9.82682800292969,14.5133514404297,0.666666686534882,0.325397253036499,0.0,0.317573845386505,0.0,0.214285714285714,0.553437173366547,0.468252003192902,66.0,1.0,252.439993858337,0.0481148175895214,0.898237586021423,3.0,50.4555,0.0,1.1705,1.28202176094055,0.111111640930176,1.99087738990784,0.0,3.87917613983154,0.284517794847488,0.0,142.070007324219,2.90312910079956,34.9710578918457,6.87101030349731,39.8216552734375,0.0,334.178314208984,21.5159511566162,2.36031723022461,,34.1896324157715,1.38072717189789,318.0,8.89706134796143,43.8817253112793,0.611921787261963,11.9985513687134,0.223618224263191,18.0,25.0331726074219,4.49948740005493,32.6141510009766,3.0,0.0,0.0,1158.06457519531,3.4028058052063,9.68872833251953,1.0,1056.5751953125,3.0,2.13063788414001,0.193657428026199,79.4795150756836,679.586242675781,1.20427596569061,0.0,117.189888000488,0.682426154613495,0.0,0.0,0.0,-182.524993896484,24.7567462921143,12.0417423248291,-1.00621449947357,7.0,0.772702872753143,737.632690429688,0.0,-0.116360269486904,0.340672612190247,3.69126772880554,82.2821044921875,158.872955322266,0.0941123068332672,0.667994678020477,0.111640796065331,0.0,234.252853393555,1.46000003814697,0.564293265342712,24.0704441070557,0.0,0.5,0.112873218953609,166.092590332031,12.0714285714286,170.791458129883,1.60689997673035,1.0,-251.826278686523,5.18559556786704,8.08149147033691,3.0,3.0,62.25,3.59183673469388,-29.1215991973877,1.06499826908112,0.0,4.0,0.0,1.0,0.544802665710449
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,10.0833330154419,-0.168417930603027,0.117146641016006,0.853634595870972,3.80622839927673,-0.218943372368813,6.82492065429688,0.0,4.0,2.75469398498535,0.319439470767975,0.0723711773753166,0.228614151477814,0.0294627826660872,3.75595569610596,0.0,1.85950410366058,0.0,2.0,0.055390790104866,4.68645620346069,2.00685381889343,-0.0212198682129383,6.0,0.780057191848755,1.0,0.0,36.4584999084473,0.0584451928734779,109.0,0.61109459400177,0.649395048618317,1.0,174.945663452148,0.56864470243454,-0.393215447664261,-0.178000003099442,0.078567422926426,-358.193603515625,4.0,0.281063169240952,-58.5993537902832,2.35033822059631,0.449220955371857,0.477007955312729,3.09513640403748,4.0,2.0,11.6196556091309,11.7842350006104,1.70639371871948,0.240679413080215,0.0,0.522000551223755,0.0,0.166666666666667,0.53748893737793,1.06877326965332,58.0,4.0,168.059995651245,0.0824195444583893,0.62569785118103,0.0,35.2562,0.0,-1.4074,0.992387473583221,0.514504313468933,1.56027340888977,0.0,6.08364343643188,0.42198634147644,0.0,268.059997558594,2.81999206542969,16.0007839202881,4.46513080596924,16.6468143463135,0.0,80.4980773925781,14.3246440887451,1.81742203235626,,21.4274806976318,0.87671047449112,188.0,5.96715831756592,24.3035507202148,0.242502436041832,11.9963550567627,0.191934525966644,20.0,20.7063446044922,3.1958475112915,15.3159589767456,1.0,0.0,0.0,734.853393554688,2.30967831611633,8.26325798034668,1.0,612.085998535156,2.0,1.4760023355484,0.155998602509499,69.9234008789062,359.198211669922,0.822777032852173,0.0,143.165100097656,0.477999448776245,2.0,0.0,0.0,16.1042041778564,24.1792469024658,11.040322303772,-0.978682935237885,7.0,0.387654721736908,749.35986328125,0.0,-0.160109475255013,0.139851212501526,4.17457628250122,88.764533996582,191.049865722656,0.799516558647156,0.219942778348923,0.0297298952937126,2.0,391.166259765625,1.46000003814697,0.335568726062775,30.1651840209961,0.0,0.5,0.0604817979037762,285.497467041016,10.0833333333333,64.0293350219727,-1.75929999351501,1.0,-131.097259521484,3.80622837370242,4.74455499649048,6.0,2.0,107.22,1.8595041322314,-21.4471015930176,1.52900123596191,0.0,6.0,0.0,1.0,0.63394683599472
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,8.10000038146973,-0.104750737547874,0.0380437299609184,0.692084968090057,3.40828394889832,0.0243179220706224,6.00274848937988,4.0,1.0,1.49826681613922,0.362979084253311,-0.0614637583494186,0.383886933326721,0.0,2.17455840110779,3.96540641784668,1.99111115932465,0.0,1.0,0.0277777779847383,2.13370633125305,5.55315780639648,0.034843273460865,3.0,0.329834997653961,0.0,0.0,40.5047988891602,0.0299263969063759,76.0,0.373803436756134,0.38775846362114,1.0,163.658279418945,0.304398387670517,-0.331026911735535,0.497000008821487,0.0,-180.340713500977,0.0,0.0833333358168602,-30.4953784942627,0.5,0.131445854902267,0.529421865940094,0.0523036904633045,2.0,0.0,7.95044898986816,9.31487655639648,0.0,0.183551996946335,0.0,0.523516893386841,0.0,0.1,0.570983707904816,0.576881408691406,46.0,1.0,130.081996917725,0.0512460544705391,0.586206912994385,0.0,35.8714,0.0,-0.3677,0.705118358135223,0.176974296569824,2.30437684059143,0.0,2.38110160827637,0.232307806611061,0.0,199.029998779297,2.33534574508667,16.0060253143311,3.47000479698181,11.9089260101318,0.0,230.182464599609,10.8303689956665,1.34171581268311,63.3199996948242,14.7710237503052,0.565641164779663,114.0,5.24221324920654,13.8269233703613,0.240562617778778,11.9886617660522,0.297334164381027,17.0,19.6915512084961,2.79375624656677,10.6014852523804,1.0,0.0,0.0,616.551086425781,1.89240300655365,8.4421329498291,0.0,511.944854736328,5.0,1.19119846820831,0.265142470598221,61.7606239318848,256.833312988281,0.691772222518921,0.0,68.0561676025391,0.476483076810837,0.0,0.0,0.0,16.1547737121582,17.1436920166016,6.04562759399414,-0.525053203105927,10.0,0.355156183242798,378.48291015625,0.0,-0.0887858048081398,0.104194834828377,4.15986633300781,48.0969276428223,179.813049316406,0.228366941213608,0.670165002346039,0.0317815840244293,0.0,198.142211914062,1.89999997615814,0.20114566385746,17.6015510559082,0.0,0.400000005960464,0.0372324176132679,113.288856506348,8.1,56.2119255065918,-0.228699997067451,0.0,-61.9418640136719,3.40828402366864,9.06048107147217,2.0,1.0,66.15,1.99111111111111,-10.4742879867554,1.27737987041473,0.0,3.0,0.0,0.666666686534882,0.215010762214661
+InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,20.3136005401611,-0.204799607396126,0.00511832907795906,3.49977803230286,8.13148307800293,0.0224138014018536,230.006591796875,2.0,0.0,4.66341161727905,,0.0936954021453857,0.0335185863077641,0.0,6.3134708404541,6.14874696731567,5.25,0.0,8.0,0.131026595830917,10.0939531326294,12.1425800323486,-0.0350714512169361,1.0,0.0155971553176641,0.0,0.0,45.0452995300293,0.161929473280907,344.0,1.214390873909,1.68843078613281,4.0,403.354400634766,2.19697690010071,,4.80200004577637,0.0,-622.395263671875,0.0,0.206930264830589,-45.2988052368164,1.44224953651428,0.309608340263367,0.418971240520477,1.01949405670166,5.0,3.0,25.5923118591309,1974.11181640625,0.0,0.471022307872772,0.0,0.520984292030334,0.0,0.32,0.257092326879501,0.803903877735138,124.0,0.0,331.164991378784,0.0237294901162386,0.168978974223137,3.0,84.316,0.0,5.1946,2.93109703063965,0.335797965526581,7.70949602127075,0.288675129413605,4.13085174560547,0.851455628871918,1.65458810329437,1129.09997558594,5.72664833068848,,221.119842529297,32.6839714050293,1.0,828.914794921875,29.7901458740234,5.14957237243652,71.5199966430664,44.4582748413086,4.06251955032349,1212.0,12.8761119842529,46.3630905151367,2.37953448295593,,0.175284057855606,40.0,43.4876861572266,7.43707180023193,54.2169647216797,0.0,0.0,0.0,1981.23522949219,5.76447439193726,,4.0,2254.93408203125,5.0,3.48698663711548,0.270110368728638,369.401519775391,2305.02514648438,2.42873668670654,0.0,570.00439453125,0.479015707969666,3.0,1.86821699142456,3.0,35.3395538330078,4211.001953125,16.8252868652344,-0.739144325256348,13.0,1.75879836082458,1299.32116699219,0.977589190006256,-0.0537959635257721,1.10155487060547,,65.2801818847656,438.693969726562,1.17724943161011,0.98440283536911,0.591061413288116,1.0,676.925903320312,1.89999997615814,0.792937934398651,19.9813785552979,0.0134987309575081,0.444444447755814,0.114049226045609,13.1335592269897,20.3136,339.643920898438,1.00969994068146,4.0,-524.0869140625,8.13148283418554,0.0309752486646175,5.0,8.0,94.88,4.80340264650284,-38.1437835693359,1.01186156272888,0.0,1.0,0.0,0.800000011920929,0.4652219414711
+InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,13.0666666030884,-0.265105962753296,0.0417448244988918,0.736005425453186,5.36507940292358,-0.140970304608345,9.06345844268799,0.0,1.0,3.08845400810242,0.285630524158478,0.109528243541718,0.22913233935833,0.0,3.92510628700256,0.0,3.22560000419617,0.0,3.0,0.0139754246920347,5.56965589523315,2.14426136016846,-0.0290017742663622,4.0,0.301178872585297,1.0,2.0,52.4916000366211,0.0507496558129787,181.0,1.02563977241516,1.10239863395691,1.0,281.548492431641,1.18374264240265,-0.329860895872116,0.727999985218048,0.0,-515.269592285156,0.0,0.0453609228134155,-56.4603004455566,0.5,0.213518694043159,0.41879266500473,0.0960380136966705,5.0,2.0,11.0430345535278,17.0098514556885,0.666666686534882,0.296842128038406,0.0,0.366828233003616,0.0,0.2,0.614993453025818,0.671342432498932,72.0,1.0,249.991993904114,0.0473414324223995,0.764089107513428,3.0,49.8159,0.0,0.2384,1.38796746730804,0.208559140563011,2.07673144340515,0.0,6.53404712677002,0.454530030488968,0.0,190.080001831055,3.26132869720459,34.970157623291,6.60837459564209,34.9709358215332,0.0,310.740356445312,21.312183380127,2.39483785629272,,33.5544319152832,1.51464402675629,372.0,8.64113235473633,46.314998626709,0.787346482276917,11.9985513687134,0.180160999298096,20.0,25.176965713501,4.332848072052,34.1774024963379,3.0,0.25,0.0,1177.1787109375,3.18774819374084,9.81547832489014,1.0,1144.91320800781,3.0,2.09870171546936,0.156022682785988,72.5313949584961,740.218811035156,1.11214649677277,0.0,132.74169921875,0.633171737194061,0.0,0.0,0.0,-118.433288574219,31.2657508850098,9.36062145233154,-1.1587849855423,8.0,0.595783889293671,813.791137695312,0.0,-0.126973047852516,0.308638602495193,3.67631340026855,77.5113143920898,163.115188598633,0.378352493047714,0.698821127414703,0.103565268218517,0.0,298.521575927734,1.35000002384186,0.508093118667603,21.0510139465332,0.0,0.5,0.131667032837868,133.923309326172,13.0666666666667,125.194381713867,0.309899985790253,1.0,-229.121658325195,5.36507936507936,5.91579008102417,4.0,3.0,88.27,3.2256,-25.1058444976807,1.24234533309937,0.0,5.0,0.0,1.0,0.615800738334656
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.125,-0.0123502882197499,0.00109224172774702,6.22306823730469,2.51999998092651,-0.00201437715440989,5.29175567626953,4.0,0.0,0.81649661064148,0.111129604279995,-0.0010634494246915,0.352954566478729,0.0,0.760079681873322,3.30192732810974,1.79999995231628,,0.0,0.0277777779847383,1.13807117938995,5.65685415267944,-0.0180799681693316,1.0,0.0589884705841541,,,39.2218017578125,0.0475345477461815,58.0,0.329329013824463,0.259733587503433,,145.079010009766,0.316126346588135,-0.302465289831161,0.901000022888184,0.0,-85.443344116211,0.0,0.0833333358168602,-17.6098346710205,0.0,0.16666667163372,0.495017349720001,0.33108514547348,0.0,0.0,6.31924200057983,6.41494226455688,0.0,0.234464898705482,,0.584900200366974,,0.0,0.474088966846466,0.34447318315506,36.0,,121.525997161865,0.0469078682363033,0.609652638435364,1.0,35.8644,0.0,1.9222,0.577350258827209,0.27365979552269,1.86774921417236,0.0,0.333333343267441,0.0,0.0,140.020004272461,1.4267463684082,34.9688529968262,3.41822648048401,16.0727424621582,,328.88720703125,10.1179227828979,1.30473780632019,26.0200004577637,14.2358455657959,0.333333343267441,62.0,5.0206446647644,11.2358455657959,0.0,11.8500003814697,0.51353257894516,14.0,17.8407573699951,2.67698907852173,4.11792278289795,0.0,0.0,0.0,513.993774414062,1.98798704147339,8.33563137054443,0.0,341.955291748047,6.0,1.12198138237,0.210716232657433,71.4473037719727,91.2741775512695,0.588768482208252,0.0,42.078426361084,0.415099799633026,0.0,0.0,0.0,59.3458976745605,11.7435989379883,5.72993612289429,-0.244470342993736,7.0,0.440440118312836,205.838073730469,0.0,-0.0503852292895317,0.095069095492363,5.52943229675293,34.0043182373047,204.424911499023,0.00577987637370825,0.941011548042297,0.0,0.0,120.394721984863,1.89999997615814,0.285207271575928,16.3944835662842,0.0,0.400000005960464,0.0,20.6167011260986,6.125,50.705680847168,0.575399994850159,0.0,-29.8627834320068,2.52,10.5873470306396,1.0,0.0,26.02,1.8,-6.1547064781189,1.24276614189148,0.0,1.0,,0.666666686534882,0.0410009883344173
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,6.0,-0.00477159349247813,2.25471835646474e-10,1.13215148448944,2.22222232818604,-0.00715739000588655,4.08437538146973,0.0,0.0,1.33333337306976,0.138920307159424,0.00477159349247813,0.465798318386078,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,59.7634010314941,0.0,24.0,16.2994041442871,0.0,0.0,351.531951904297,0.0,-0.104324869811535,4.80999994277954,0.0,-48.5653495788574,0.0,0.0,-12.1413373947144,0.0,0.0,0.666666686534882,11.2600517272949,6.0,2.0,14.3599996566772,4.15101623535156,0.0,0.150651261210442,0.0,0.0661656036973,0.0,0.0,0.758434653282166,0.00914100557565689,22.0,0.0,531.637996673584,0.00457050278782845,0.651144683361053,4.0,63.106,0.0,3.853,0.666666686534882,0.586986243724823,1.90249514579773,0.0,1.0,0.333333343267441,0.0,5.03999996185303,0.0,126.907501220703,2.181880235672,448.554656982422,0.0,376.439270019531,43.2636795043945,0.0,0.0,265.541015625,0.0,29.0,11.1418514251709,446.554656982422,0.0,11.9989471435547,0.25,6.0,24.9200000762939,5.32092571258545,0.0,2.0,0.0,0.0,1472.36682128906,8.96403408050537,20.1363143920898,0.0,745.617614746094,0.0,6.42857122421265,0.5,9.37609767913818,0.0,0.0,0.0,1.29534018039703,0.933834373950958,0.0,0.0,0.0,-326.624603271484,8.23539161682129,0.647670090198517,-0.129012435674667,2.0,0.0,52.0063819885254,0.0,-0.0322531089186668,0.0,13.6504907608032,13.8618535995483,24.9073314666748,9.20911569224359e-10,1.0,0.0,0.0,3.44103360176086,1.24000000953674,3.21428561210632,1.72051680088043,0.0,0.333333343267441,10.3316326141357,0.0,6.0,132.330429077148,3.35560011863708,0.0,-18.2819042205811,2.22222222222222,20.0239715576172,0.0,0.0,0.0,3.0,-4.57047605514526,2.01208758354187,0.0,0.0,0.0,0.5,0.0143147800117731
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,11.484375,-0.228901341557503,0.0872475728392601,0.587672233581543,4.47258996963501,-0.0797488838434219,14.0247583389282,5.0,0.0,2.58098244667053,0.294083684682846,0.128975421190262,0.164301618933678,0.0883883461356163,3.88031935691833,5.69588470458984,2.24000000953674,0.0,4.0,0.194558545947075,4.85832357406616,5.84420585632324,-0.0559870675206184,3.0,0.0850875154137611,2.0,0.0,58.9953002929688,0.216861382126808,211.0,1.10687875747681,1.29663181304932,1.0,204.759323120117,1.30037224292755,-0.349864095449448,1.34399998188019,0.185892507433891,-267.411468505859,0.0,0.692402184009552,-24.0922317504883,0.0,0.92249447107315,0.267478734254837,1.72344386577606,5.0,2.0,20.094898223877,39.8515739440918,0.81649661064148,0.311338096857071,0.0,0.673140585422516,0.0,0.25,0.472882032394409,0.87910783290863,78.0,0.0,192.128994941711,0.0351735576987267,0.955926835536957,0.0,55.3,0.0,1.8637,1.19065701961517,0.478769898414612,2.3042905330658,0.117851130664349,1.65096366405487,0.395695686340332,2.38110160827637,690.030029296875,3.92504262924194,15.9969234466553,10.4968423843384,17.3234062194824,0.0,573.142028808594,17.6604595184326,2.65130281448364,,22.7670211791992,1.47336196899414,378.0,8.89595317840576,23.2093982696533,0.93675309419632,11.8500003814697,0.267842322587967,29.0,32.8611030578613,5.08189058303833,19.6567363739014,1.0,0.0,0.333333343267441,1097.31420898438,3.72301459312439,9.42935943603516,3.0,1037.65637207031,5.0,2.53556561470032,0.225141242146492,264.162506103516,805.167236328125,1.56783843040466,0.16666667163372,344.990814208984,0.326859414577484,1.0,2.58189058303833,0.0,216.925994873047,83.473129272461,13.8032608032227,-0.426871687173843,6.0,0.912188827991486,818.123840332031,1.94416129589081,-0.0384586751461029,0.44832056760788,4.45151567459106,46.1265182495117,421.685302734375,1.22362613677979,0.914912462234497,0.229254543781281,1.0,550.712341308594,2.45000004768372,0.613547742366791,22.0342864990234,0.0589255653321743,0.444444447755814,0.141058772802353,53.3026161193848,11.484375,128.270385742188,1.3128000497818,1.0,-167.518478393555,4.47258979206049,5.88106822967529,3.0,4.0,38.83,1.96875,-15.0924491882324,1.21913063526154,0.0,3.0,0.0,0.800000011920929,0.46637150645256
+InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,25.1036739349365,-0.1579450070858,0.11051868647337,0.435315072536469,8.29369831085205,-0.084120087325573,17.49365234375,3.0,6.0,10.2653741836548,,-0.253435164690018,0.185843423008919,0.0,18.6380615234375,2.40685200691223,3.37035131454468,0.0,1.0,0.0923945754766464,30.5482654571533,12.9168510437012,-0.0936982557177544,9.0,0.362264752388,0.0,0.0,87.268798828125,0.267828583717346,582.0,4.17410087585449,6.37066555023193,3.0,332.108978271484,9.1393928527832,,0.987999975681305,0.0,-1154.11901855469,4.0,0.171475127339363,-72.0022201538086,5.04098844528198,0.660680532455444,0.522801220417023,11.5294198989868,3.0,0.0,29.337760925293,70.1020431518555,0.0,0.277728408575058,0.0,0.542976140975952,0.0,0.0285714285714286,0.44829472899437,1.88690781593323,186.0,5.0,420.247989654541,0.0466291643679142,0.834536373615265,0.0,111.3691,0.0,-1.7881,3.92550897598267,0.374663859605789,3.25108027458191,0.262891709804535,25.2554893493652,1.96559751033783,9.8627405166626,2372.10009765625,12.2058353424072,,12.309196472168,38.9157295227051,1.0,463.427856445312,38.321475982666,9.7955389022827,181.619995117188,64.6975860595703,7.41565561294556,2350.0,17.6565856933594,88.2319030761719,5.416428565979,,0.107488229870796,55.0,62.6722373962402,9.9702548980713,98.5991744995117,1.0,0.0,0.0,5654.87744140625,8.96185398101807,,1.0,6900.216796875,8.0,7.00558853149414,0.0630701333284378,286.724060058594,6625.544921875,5.48943710327148,0.650697648525238,996.400939941406,0.45702388882637,2.0,2.06384205818176,1.0,62.4595489501953,164.965881347656,24.6230049133301,-1.5882134437561,15.0,4.17581415176392,2525.29248046875,8.43919086456299,-0.0990841463208199,2.8578634262085,,105.886589050293,394.568511962891,1.93337547779083,0.637735247612,1.92368590831757,2.0,1371.17346191406,2.77999997138977,1.87493407726288,33.8843650817871,0.096824586391449,0.454545468091965,0.637144446372986,263.249664306641,25.1036734693878,241.336120605469,-3.39549994468689,1.0,-838.672302246094,8.29369797859691,2.19790053367615,9.0,1.0,182.82,3.37035123966942,-52.322395324707,1.34575986862183,0.0,9.0,0.0,0.833333313465118,0.846275269985199
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,6.0,-0.331193804740906,,,3.20000004768372,0.191814437508583,,0.0,1.0,0.288675129413605,0.32168447971344,-0.0394734553992748,,0.0,0.288675129413605,0.0,5.33333349227905,0.0,2.0,0.0,0.0,0.0,-0.0128082726150751,3.0,,1.0,0.0,15.0614004135132,0.0,31.0,0.079056940972805,0.079056940972805,1.0,,0.0,-0.342293620109558,-0.837999999523163,0.0,,0.0,0.0,,0.5,0.0,,0.0602702498435974,6.0,2.0,18.0064487457275,,1.0,,0.0,,0.0,0.4,,,20.0,1.0,102.992999076843,,,0.0,21.4513,0.0,0.6726,0.40824830532074,,,0.0,0.0,0.0,0.0,114.040000915527,0.577350258827209,30.9745693206787,,13.9738206863403,0.0,,12.6378469467163,0.0,70.0,9.23433876037598,0.0,32.0,4.47081708908081,5.24302339553833,0.0,11.9989995956421,,13.0,14.2235507965088,2.8913471698761,2.66418385505676,0.0,0.0,0.0,53.243824005127,1.5194103717804,4.57263088226318,2.0,34.7199935913086,0.0,0.803438544273376,,,18.3927516937256,0.370425850152969,0.0,,,0.0,1.0,0.0,,,,,4.0,0.0,,0.0,,0.0,1.98255825042725,,,,,0.0,0.0,,1.24000000953674,0.111803397536278,,0.0,0.5,0.0,,6.0,,0.24549999833107,1.0,,3.2,,4.0,2.0,80.67,5.33333333333333,,,0.0,3.0,0.0,1.0,0.383322209119797
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,12.0,-0.177008062601089,0.0648730397224426,1.05100667476654,7.63888883590698,0.14406281709671,11.9136810302734,0.0,0.0,1.02022004127502,0.261169016361237,-0.0693128257989883,0.324152112007141,0.0,1.44280898571014,3.58146524429321,5.32544374465942,0.0,7.0,0.0,1.65829122066498,2.12570738792419,-0.00612780265510082,2.0,0.0597928687930107,0.0,0.0,52.271598815918,0.0,116.0,0.577858865261078,0.871702790260315,1.0,106.879135131836,1.02500665187836,-0.267496883869171,2.28800010681152,0.0,-90.1920394897461,0.0,0.0,-11.9868764877319,0.0,0.0,0.420749723911285,0.141902893781662,12.0,3.0,25.9889335632324,36.7206802368164,0.0,0.208231136202812,1.0,0.785292267799377,0.0,0.636363636363636,0.444979608058929,0.662684142589569,46.0,0.0,170.171998023987,0.0235665868967772,0.791540503501892,0.0,55.683,0.0,2.9815,0.402368932962418,0.490873217582703,3.86184501647949,0.0,0.0,0.117851130664349,0.0,768.030029296875,2.14599895477295,31.9720706939697,7.27895975112915,19.2622108459473,1.0,468.024658203125,15.1702184677124,1.26007962226868,45.6100006103516,19.2254848480225,0.477670907974243,220.0,9.11574077606201,17.8344020843506,0.16666667163372,11.8900003433228,0.316909849643707,31.0,33.3110656738281,5.65990447998047,17.5020313262939,0.0,0.0,0.0,808.208618164062,3.90123462677002,10.0455722808838,6.0,810.279907226562,0.0,2.30688452720642,0.309442311525345,194.590530395508,697.434143066406,1.6610734462738,0.451168537139893,164.208999633789,0.214707762002945,2.0,4.58965730667114,2.0,284.030609130859,70.3600921630859,5.83965349197388,-0.181185320019722,3.0,1.05626559257507,420.06884765625,0.825481832027435,-0.024080241099,0.499101728200912,5.46899223327637,23.7180614471436,390.909759521484,0.772876739501953,0.940207123756409,0.193649172782898,0.0,329.876800537109,2.11999988555908,0.223606795072556,11.7311849594116,0.0,0.428571432828903,0.0559016987681389,29.7642269134521,12.0,53.2032432556152,0.376700013875961,5.0,-44.8965950012207,7.63888888888889,7.57217025756836,3.0,7.0,45.61,5.32544378698225,-5.9669337272644,1.35660254955292,0.0,3.0,0.0,0.75,0.208221346139908
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,21.043478012085,-0.196247428655624,0.135037049651146,0.0,7.92000007629395,0.00787213258445263,11.6958742141724,2.0,0.0,5.45274448394775,,0.0899641513824463,0.235680177807808,0.0,7.7232494354248,0.5,4.9886622428894,0.0,6.0,0.020833333954215,11.4156951904297,5.60793161392212,-0.0273882932960987,1.0,0.0,0.0,0.0,45.494800567627,0.0383675172924995,275.0,1.78220582008362,2.66484522819519,4.0,319.312591552734,2.92824816703796,,5.04899978637695,0.0,-479.995880126953,0.0,0.0555555559694767,-38.1736183166504,1.44224953651428,0.124002821743488,0.434598505496979,1.2600063085556,7.0,3.0,25.5923118591309,36.2655258178711,0.0,0.221962079405785,0.0,0.468888968229294,0.0,0.260869565217391,0.430515110492706,0.704841494560242,116.0,0.0,319.153991699219,0.0152074582874775,0.835603833198547,3.0,81.839,0.0,5.1914,3.33808398246765,0.303572207689285,2.7564857006073,0.288675129413605,6.35979080200195,1.05515933036804,1.81712055206299,1015.09997558594,5.75495624542236,,7.36001205444336,31.6839733123779,1.0,601.216247558594,27.7901458740234,4.68422794342041,71.5199966430664,45.7906455993652,3.88191843032837,1042.0,12.9179286956787,46.8645324707031,1.59969186782837,,0.176739528775215,39.0,41.7276878356934,6.69856309890747,55.2169647216797,0.0,0.0,0.0,2089.86694335938,5.46984958648682,,5.0,2355.82861328125,5.0,3.16128253936768,0.277267694473267,169.485046386719,2339.4501953125,2.42342233657837,1.88988161087036,254.772689819336,0.531111061573029,2.0,1.60000002384186,0.0,-37.4089317321777,80.00341796875,5.49690246582031,-0.798374772071838,13.0,1.3601850271225,903.758056640625,7.77664518356323,-0.0634939968585968,0.729861319065094,,47.3165893554688,281.903656005859,1.57937633991241,1.0,0.331843882799149,2.0,423.762176513672,1.78999996185303,1.06794381141663,9.14297103881836,0.0134987309575081,0.5,0.253803461790085,0.0,21.0434782608696,191.97590637207,1.12249994277954,0.0,-288.581298828125,7.92,0.0,5.0,6.0,94.88,4.98866213151927,-22.9505996704102,1.16868579387665,0.0,1.0,0.0,1.0,0.463155657052994
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,15.3900003433228,-0.0869998782873154,0.0123276049271226,0.0,6.18549346923828,-0.0154476864263415,180.825073242188,8.0,0.0,3.20785856246948,0.306619226932526,0.012772997841239,0.0156830549240112,0.0,5.42788887023926,8.69190216064453,3.98615908622742,0.0,3.0,0.0555555559694767,7.53105354309082,15.6241292953491,0.0449863858520985,0.0,0.0,0.0,5.0,93.4157028198242,0.095069095492363,290.0,2.37673115730286,3.64608716964722,0.0,593.248718261719,4.33341360092163,-0.144389227032661,4.05600023269653,0.0,-621.902221679688,0.0,0.16666667163372,-49.9270172119141,0.0,0.262891709804535,0.441520601511002,23.1062870025635,5.0,2.0,11.9388628005981,896.551452636719,0.0,0.478992015123367,0.0,0.320692181587219,0.0,0.15,0.141640573740005,0.336181432008743,98.0,0.0,345.418991088867,0.0211753137409687,0.240757286548615,5.0,85.037,0.0,6.4955,2.37293410301208,0.342455446720123,2.8358895778656,0.288675129413605,3.34162521362305,0.38490018248558,1.99053585529327,499.049987792969,5.08907318115234,34.9729804992676,175.760040283203,57.5637664794922,0.0,873.313537597656,29.7586860656738,4.08747339248657,0.0,65.800422668457,2.3177433013916,678.0,13.3656196594238,47.5173721313477,1.95164883136749,11.9985179901123,0.124397866427898,28.0,41.5411376953125,7.34349346160889,55.3243217468262,0.0,0.0,0.0,2693.67822265625,7.31953859329224,13.3603820800781,1.0,2666.55395507812,10.0,3.8926100730896,0.265073329210281,244.584411621094,2458.00244140625,2.88878059387207,0.0,256.397674560547,0.679307818412781,0.0,0.0,0.0,-313.183868408203,2188.46044921875,16.1499137878418,-0.712117969989777,6.0,1.95020616054535,915.494018554688,0.0,-0.0571696348488331,1.02205514907837,6.19721698760986,68.4197082519531,280.064849853516,2.22914004325867,1.0,0.878574252128601,1.0,293.591796875,2.45000004768372,2.48497605323792,18.4926872253418,0.420848786830902,0.5,0.326477825641632,0.0,15.39,518.092102050781,4.80690002441406,0.0,-543.115661621094,6.18549346016647,9.12509346008301,0.0,3.0,0.0,3.98615916955017,-43.6019401550293,0.92561662197113,0.0,0.0,0.0,1.0,0.181655734777451
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,12.4567470550537,-0.259424895048141,0.073420487344265,0.0464733839035034,4.34911251068115,0.276938706636429,10.7877807617188,4.0,1.0,3.58151912689209,0.36947101354599,-0.261385858058929,0.185024261474609,0.0,7.44410753250122,3.96540641784668,2.20415234565735,0.0,1.0,0.0520142391324043,9.46625232696533,6.01872634887695,0.0714824572205544,5.0,0.080096572637558,0.0,0.0,62.8418006896973,0.0994400382041931,179.0,1.65964698791504,2.54656839370728,3.0,168.982543945312,2.71830129623413,-0.273743838071823,0.444000005722046,0.0,-212.803009033203,0.0,0.122617043554783,-24.6795635223389,0.94494080543518,0.303125232458115,0.484106361865997,0.574715614318848,3.0,3.0,23.1924839019775,23.8845443725586,0.0,0.306166440248489,0.0,0.608312606811523,0.0,0.0588235294117647,0.560570597648621,0.766059935092926,86.0,0.0,228.187996864319,0.0329512134194374,0.78154319524765,0.0,54.7336,1.0,2.3642,1.97523474693298,0.278385311365128,1.99600112438202,0.20412415266037,3.14734530448914,0.530697226524353,0.0,601.059997558594,5.48128986358643,31.9748306274414,7.9997353553772,25.1711368560791,1.0,396.866516113281,27.1703758239746,3.3772406578064,,36.074161529541,2.36492729187012,382.0,9.42581939697266,41.2214813232422,1.37829053401947,11.9989995956421,0.217186108231544,28.0,33.1075172424316,5.69731140136719,37.2580032348633,1.0,0.0,0.0,2227.17749023438,4.71716976165771,11.9389743804932,2.0,2239.96362304688,5.0,3.21429538726807,0.231139644980431,113.222106933594,1770.99816894531,2.48804807662964,0.5,142.582809448242,0.391687422990799,1.0,1.34275674819946,0.0,93.4568481445312,47.3192749023438,6.13304090499878,-0.493259608745575,13.0,1.39613258838654,543.298034667969,2.87443280220032,-0.0572051666676998,0.823575437068939,5.98864841461182,38.8954391479492,262.439392089844,0.7920441031456,0.919903457164764,0.45406386256218,1.0,330.495056152344,1.89999997615814,0.855325043201447,14.2158765792847,0.0323152802884579,0.428571432828903,0.233161211013794,34.5554161071777,12.4567474048443,72.9027709960938,-0.758099973201752,0.0,-91.8078842163086,4.3491124260355,6.32747364044189,5.0,1.0,74.86,2.20415224913495,-10.6473045349121,1.32306230068207,0.0,5.0,0.0,0.75,0.341001242399216
+InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,20.7270412445068,-0.227085039019585,0.0711230710148811,3.31410026550293,9.0,0.0654188469052315,22.8571968078613,9.0,0.0,3.77821469306946,0.266140699386597,-0.0492792539298534,0.13547420501709,0.407229274511337,5.5912127494812,13.4274263381958,5.51770114898682,0.0,7.0,0.572006940841675,7.23982620239258,16.5227203369141,-0.0530009195208549,2.0,0.107818052172661,2.0,0.0,113.098602294922,0.598720610141754,644.0,2.22246408462524,2.40153884887695,1.0,235.332946777344,2.70212411880493,-0.311301827430725,4.44899988174438,0.496193736791611,-401.624206542969,0.0,1.1257266998291,-25.7364177703857,0.0,1.37706232070923,0.395953834056854,13.5335693359375,4.0,3.0,33.2133827209473,90.6715469360352,0.534522473812103,0.345052033662796,0.0,0.688860356807709,0.0,0.25,0.498428612947464,1.1756237745285,136.0,0.0,324.249991416931,0.0368028022348881,0.872570931911469,0.0,102.946,0.0,5.76050000000001,2.38108277320862,0.527574181556702,3.09656047821045,0.16666667163372,5.31624794006348,0.282117545604706,2.38249540328979,2266.03002929688,7.03526210784912,15.9969320297241,18.1349620819092,28.3234062194824,0.0,674.808959960938,29.6604595184326,5.55336618423462,35.5299987792969,40.0991134643555,3.16624927520752,1945.0,15.8600549697876,37.6530113220215,2.08709526062012,11.8900003433228,0.181991517543793,52.0,60.2226181030273,9.0121431350708,36.9851036071777,1.0,0.0,0.200000002980232,2330.04858398438,7.73906850814819,9.88461112976074,5.0,2140.37939453125,12.0,4.76929140090942,0.15588952600956,394.081481933594,1986.35803222656,3.09532594680786,1.62865054607391,672.5478515625,0.311139643192291,0.0,4.95191383361816,3.0,285.692108154297,204.820114135742,21.0540542602539,-0.530997514724731,13.0,2.11736416816711,1290.81665039062,6.24484920501709,-0.0340267680585384,0.959482610225677,5.01649141311646,53.5725135803223,521.025085449219,1.62567412853241,0.892181932926178,0.458404421806335,2.0,889.192443847656,3.66000008583069,1.68096351623535,27.8360958099365,0.16666667163372,0.466666668653488,0.193447262048721,81.5490417480469,20.7270408163265,177.995956420898,3.67880010604858,1.0,-303.771697998047,9.0,1.79328739643097,3.0,7.0,35.53,5.09342560553633,-19.4659461975098,1.42195665836334,0.0,3.0,0.0,0.875,0.394652277231216
+InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,10.5155553817749,-0.397355079650879,0.0622780881822109,1.28476238250732,4.67999982833862,0.360863924026489,11.6856002807617,4.0,2.0,1.70845210552216,0.280886143445969,-0.295625060796738,0.160449683666229,0.0360843911767006,2.593590259552,3.96540641784668,2.53439998626709,0.0,2.0,0.0855818763375282,3.10000276565552,5.61932992935181,0.218632310628891,5.0,0.217505887150764,1.0,0.0,54.2915000915527,0.0905647873878479,185.0,0.483388423919678,0.637202382087708,0.0,137.135818481445,0.604162633419037,-0.32576185464859,1.87199997901917,0.096225045621395,-213.057678222656,1.0,0.287457466125488,-22.7117977142334,0.0,0.397697448730469,0.506349921226501,0.992016017436981,5.0,0.0,16.58127784729,25.0046234130859,0.5,0.332954168319702,0.0,0.686367809772491,0.0,0.133333333333333,0.571428060531616,1.06635844707489,70.0,1.0,182.11799621582,0.0590966306626797,0.759437441825867,0.0,52.8265,2.0,1.7548,0.826132595539093,0.347673118114471,1.87495088577271,0.0,2.67269611358643,0.0833333358168602,0.0,494.049987792969,3.78574156761169,15.995922088623,9.08289241790771,16.6289024353027,0.0,342.145874023438,16.99338722229,2.86263370513916,,23.626106262207,1.83369731903076,314.0,7.6894268989563,19.491943359375,1.34748339653015,11.9944458007812,0.209595710039139,25.0,28.0787239074707,4.22248554229736,15.878604888916,0.0,0.0,0.0,1135.83813476562,2.85259318351746,8.82100296020508,0.0,912.434448242188,6.0,1.9336199760437,0.1807641685009,131.225234985352,655.700012207031,1.29321253299713,0.0,203.874877929688,0.313632190227509,0.0,0.534522473812103,0.0,162.978805541992,49.0839080810547,11.29856300354,-0.487266957759857,8.0,0.795491576194763,679.323364257812,0.970983564853668,-0.0519423112273216,0.39181986451149,4.52808856964111,48.5518264770508,300.114624023438,0.727756857872009,0.782494127750397,0.223214328289032,1.0,466.265686035156,1.89999997615814,0.249712124466896,25.8400268554688,0.0,0.5,0.020833333954215,95.1045455932617,10.5155555555556,59.9626922607422,0.995999991893768,0.0,-93.1595611572266,4.68,4.81702184677124,4.0,2.0,70.5,2.5344,-9.93074321746826,1.42545104026794,1.5,4.0,1.0,1.0,0.402431428432465
+InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,19.3263893127441,-0.598640203475952,0.0641500502824783,0.0468201227486134,8.39273357391357,0.618896842002869,18.7252788543701,4.0,2.0,3.82744979858398,0.288002103567123,-0.718420326709747,0.120040655136108,0.0,7.00676155090332,3.96540641784668,5.5,0.0,4.0,0.0486111119389534,8.21118927001953,5.2049355506897,0.61362761259079,9.0,0.190177962183952,1.0,1.0,85.3779983520508,0.0942388847470284,446.0,1.56691825389862,2.12365484237671,2.0,261.799499511719,2.04141855239868,-0.352498441934586,1.09300005435944,0.0,-647.130920410156,1.0,0.151374712586403,-51.1019554138184,0.94494080543518,0.289266437292099,0.332889497280121,0.0867302492260933,7.0,0.0,30.9233112335205,55.3882598876953,0.412740916013718,0.36185696721077,0.0,0.605750203132629,0.0,0.166666666666667,0.509529650211334,1.49732792377472,116.0,1.0,345.682994842529,0.0496901385486126,0.934095621109009,1.0,81.9805,3.0,2.0595,2.38962864875793,0.327877342700958,2.24779462814331,0.20412415266037,4.09288930892944,0.367851138114929,0.0,1094.10998535156,6.60300874710083,34.9693794250488,15.2762565612793,41.7383232116699,0.0,537.757995605469,37.339729309082,4.18325662612915,0.0,50.3307647705078,2.72118449211121,1268.0,13.5314903259277,57.7764625549316,1.4756852388382,11.9985237121582,0.142557471990585,39.0,45.5766868591309,7.69405603408813,56.3707275390625,0.0,0.0,0.0,2577.07470703125,5.84090280532837,12.1786966323853,2.0,2492.36206054688,6.0,3.91054916381836,0.116432093083858,267.108795166016,2231.55932617188,2.6632125377655,0.200000002980232,660.254760742188,0.394249796867371,0.0,0.764521598815918,0.0,140.445724487305,115.361152648926,21.9111309051514,-0.974529147148132,16.0,1.45293772220612,1641.42358398438,2.71335864067078,-0.0769556015729904,0.72405070066452,4.86093854904175,84.0984268188477,402.245208740234,1.20122754573822,0.809822022914886,0.344167679548264,2.0,994.292663574219,1.57000005245209,0.887907803058624,32.9964714050293,0.0323152802884579,0.5,0.148494318127632,126.286666870117,19.3263888888889,173.846557617188,0.29449999332428,0.0,-429.723846435547,8.39273356401384,3.39405536651611,8.0,4.0,138.27,5.5,-33.9339828491211,1.17029643058777,3.63872194290161,8.0,2.0,1.0,0.707091867923737
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,11.0769233703613,-0.202349692583084,0.0147774033248425,1.87187576293945,5.671875,0.0776524692773819,13.3661279678345,4.0,1.0,1.42846834659576,0.293254345655441,-0.00718582887202501,0.125304222106934,0.0,1.67441380023956,5.03405094146729,3.70370364189148,0.0,4.0,0.0277777779847383,2.04430079460144,8.10121250152588,-0.00793563667684793,2.0,0.267075657844543,1.0,0.0,51.1553993225098,0.0263114888221025,172.0,0.327908039093018,0.329024136066437,1.0,148.564193725586,0.336629718542099,-0.360452473163605,1.37000000476837,0.0,-175.643615722656,0.0,0.0833333358168602,-25.9431457519531,0.16666667163372,0.131445854902267,0.485902518033981,0.107912249863148,6.0,3.0,15.9924840927124,21.8511714935303,0.577350258827209,0.394938766956329,0.0,0.680943369865417,0.0,0.307692307692308,0.595394372940063,0.805061757564545,58.0,1.0,168.106995582581,0.0507472418248653,0.766338765621185,0.0,48.6803,0.0,1.959,0.6910440325737,0.239947751164436,1.67483234405518,0.0,1.31037068367004,0.117851130664349,0.0,469.029998779297,2.6167004108429,15.996922492981,11.4937791824341,15.3234071731567,0.0,341.275787353516,14.3283681869507,2.04807662963867,46.5299987792969,18.434928894043,1.20447516441345,274.0,7.48732471466064,17.6567363739014,0.514425337314606,11.8500003814697,0.304835230112076,25.0,28.0075168609619,4.19900417327881,12.9925518035889,1.0,0.0,0.0,752.699890136719,2.68279314041138,8.50610065460205,2.0,669.858520507812,5.0,1.54028749465942,0.248006895184517,147.639877319336,463.675109863281,0.875606000423431,0.0,174.550827026367,0.319056659936905,1.0,1.53778803348541,1.0,168.507400512695,39.0195274353027,11.0028486251831,-0.377212464809418,10.0,0.562857329845428,550.509155273438,0.552604734897614,-0.0557155348360538,0.239338234066963,4.60718822479248,49.5728759765625,317.071594238281,0.197516664862633,0.732924342155457,0.0983586758375168,0.0,374.865570068359,2.23000001907349,0.199535593390465,23.6297302246094,0.0,0.444444447755814,0.0138888889923692,124.359985351562,11.0769230769231,69.1768035888672,0.328500002622604,2.0,-81.7859497070312,5.671875,11.1642303466797,3.0,4.0,46.53,3.7037037037037,-12.080057144165,1.321244597435,0.0,3.0,0.0,0.800000011920929,0.326969474554062
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,5.0,-0.173871904611588,0.266498029232025,74.8477935791016,1.0,0.0624099485576153,2.28063917160034,0.0,0.0,0.0,0.440131902694702,0.0,0.366742670536041,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.202976554632187,0.0,3.0,22.2140007019043,0.0,12.0,0.0,0.0,0.0,293.903137207031,0.0,-0.168993905186653,2.72699999809265,0.0,-122.551574707031,0.0,0.0,-28.7292041778564,0.0,0.0,0.400005668401718,10.8754844665527,5.0,0.0,2.46300005912781,1.71634602546692,0.0,0.025069473311305,0.0,0.202976554632187,0.0,0.0,0.399946391582489,0.0846370607614517,20.0,0.0,137.36799621582,0.0846370607614517,0.619650602340698,4.0,21.398,0.0,2.2836,2.0,0.366915196180344,0.836407721042633,0.5,0.0,0.0,0.0,4.03999996185303,0.0,34.9710578918457,0.836445569992065,29.6403045654297,0.0,293.903137207031,10.4369974136353,0.0,0.0,40.1453018188477,0.0,16.0,4.27964496612549,0.0,0.0,11.999472618103,0.405199259519577,5.0,8.85700035095215,1.88982236385345,0.0,0.0,0.0,0.0,190.608612060547,2.57142853736877,8.39384937286377,0.0,0.0,0.0,0.0,1.0,27.600191116333,0.0,0.0,0.0,11.508713722229,0.797023475170135,0.0,0.0,0.0,-219.05534362793,4.4221978187561,11.508713722229,-0.332342445850372,0.0,0.0,153.761566162109,0.0,-0.0779095143079758,0.0,4.8744969367981,59.9391975402832,74.8477935791016,0.607785820960999,0.797023475170135,0.0,0.0,31.2099933624268,1.12999999523163,1.4578629732132,31.2099933624268,0.275510191917419,0.5,0.0,74.8477935791016,5.0,108.377044677734,3.29780006408691,0.0,-45.1910057067871,1.0,20.8091773986816,0.0,0.0,0.0,0.0,-10.5939207077026,1.16686725616455,0.0,0.0,0.0,1.0,0.222923904657364
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,14.0625,-0.378765612840652,0.0583501346409321,0.0,5.55765581130981,0.24727563560009,12.7301721572876,4.0,1.0,3.39971566200256,0.436830848455429,-0.0835680961608887,0.167943462729454,0.0,3.26556587219238,3.53277564048767,4.42361116409302,0.0,3.0,0.0277777779847383,4.3537712097168,5.77497339248657,-0.103376008570194,3.0,0.112526722252369,0.0,0.0,57.8689002990723,0.0263114888221025,200.0,0.73736035823822,0.559092283248901,0.0,207.619476318359,0.601892173290253,-0.335421353578568,2.04200005531311,0.0,-305.691284179688,1.0,0.0833333358168602,-29.9486637115479,0.0,0.100592233240604,0.469770222902298,3.95691657066345,6.0,0.0,18.9342765808105,29.9618530273438,0.0,0.330279797315598,0.0,0.545033276081085,0.0,0.1875,0.640758037567139,0.802487015724182,78.0,1.0,221.116993904114,0.0352168083190918,0.792429327964783,3.0,54.8548,0.0,2.8125,2.283522605896,0.315406173467636,2.13794922828674,0.288675129413605,1.19055080413818,0.668714940547943,1.21644043922424,489.059997558594,3.08958840370178,19.0012550354004,9.84941577911377,22.0005779266357,1.0,404.989471435547,18.9083728790283,2.51276445388794,35.8300018310547,31.0507774353027,1.39882230758667,457.0,8.7849349975586,26.3179130554199,1.07689714431763,11.9974451065063,0.227770626544952,27.0,29.607723236084,4.42716836929321,21.8196353912354,0.0,0.0,0.0,1021.42913818359,3.35431790351868,8.81563472747803,1.0,933.098510742188,5.0,1.80258059501648,0.283025085926056,113.501068115234,731.449401855469,0.967251718044281,0.5,167.114807128906,0.454966723918915,0.0,1.40537643432617,0.0,41.1009750366211,58.3337249755859,7.33376407623291,-0.669876277446747,10.0,0.630167424678802,671.898193359375,1.65096366405487,-0.0656279698014259,0.270296722650528,3.56511473655701,46.0195007324219,248.720443725586,0.742807269096375,0.887473285198212,0.14745432138443,0.0,366.206878662109,1.89999997615814,0.560337424278259,16.070837020874,0.0134987309575081,0.5,0.080435648560524,51.3504371643066,14.0625,94.7450561523438,1.98919999599457,0.0,-139.499145507812,5.55765595463138,4.196861743927,3.0,3.0,35.83,4.42361111111111,-13.6667699813843,1.42593443393707,0.0,3.0,1.0,1.0,0.468754917383194
+InChI%3D1S%2FC48H72O14%2Fc1-11-25%282%2943-28%285%2917-18-47%2862-43%2923-34-20-33%2861-47%2916-15-27%284%2942%2826%283%2913-12-14-32-24-55-45-40%2849%2929%286%2919-35%2846%2851%2958-34%2948%2832%2C45%2952%2959-39-22-37%2854-10%2944%2831%288%2957-39%2960-38-21-36%2853-9%2941%2850%2930%287%2956-38%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C33-45%2C49-50%2C52H%2C11%2C16%2C20-24H2%2C1-10H3%2Ft25-%2C26-%2C28-%2C30-%2C31-%2C33%2B%2C34-%2C35-%2C36-%2C37-%2C38-%2C39-%2C40%2B%2C41-%2C42-%2C43%2B%2C44-%2C45%3F%2C47%2B%2C48%3F%2Fm0%2Fs1,49.8922996520996,-1.00763356685638,0.163548201322556,0.0847741216421127,21.1072673797607,-0.0970097929239273,33.5515556335449,0.0,3.0,13.5404386520386,0.272008210420609,-0.178734108805656,0.282230108976364,0.0416666679084301,22.5870456695557,14.503776550293,10.6835670471191,0.0,8.0,0.239431649446487,33.1818656921387,47.2979698181152,0.344570219516754,14.0,0.126081317663193,10.0,0.0,221.266693115234,0.504789769649506,2323.0,6.34796667098999,9.1360912322998,1.0,335.952362060547,11.33873462677,-0.403870642185211,2.27800011634827,0.0833333358168602,-1997.791015625,3.0,0.506729900836945,-58.2863578796387,0.638092994689941,1.32734656333923,0.443616926670074,0.973774254322052,4.0,4.0,98.8289031982422,330.077819824219,4.37325000762939,0.16566626727581,0.0,0.73641574382782,0.0,0.117647058823529,0.260446578264236,4.37920665740967,340.0,3.0,800.51397895813,0.0331623442471027,0.91413563489914,0.0,227.3054,0.0,5.3774,5.51196813583374,0.339508056640625,9.46925926208496,0.221225038170815,0.0,1.63444399833679,7.52658414840698,15818.1396484375,20.3355770111084,16.008415222168,18.5950012207031,72.8425674438477,0.0,1113.85656738281,75.9702072143555,16.5161323547363,,117.71736907959,11.8594646453857,17028.0,38.215877532959,141.58723449707,9.16152095794678,11.9960832595825,0.0651558116078377,134.0,143.717102050781,22.8596954345703,145.250183105469,1.0,0.0,6.05961799621582,8491.5498046875,18.9557609558105,12.1709518432617,11.0,9619.5458984375,7.0,14.5039873123169,0.0456887483596802,1196.29870605469,9638.638671875,10.5597095489502,4.05373430252075,7113.96923828125,0.263584226369858,19.0,16.2599964141846,5.0,602.649353027344,1329.83752441406,53.8718299865723,-1.56744313240051,4.0,7.45288896560669,7579.32666015625,26.5580558776855,-0.045730784535408,4.5650806427002,4.93288803100586,100.553558349609,938.601745605469,5.48729705810547,0.873918652534485,3.11994409561157,18.0,5581.53564453125,5.19999980926514,3.03833699226379,42.2672004699707,0.071288488805294,0.5,0.569714188575745,160.697463989258,49.8923010380623,428.189453125,-0.986800014972687,7.0,-2546.29272460938,21.1072664359862,1.75350749492645,14.0,8.0,170.06,10.6835672249887,-74.2891159057617,1.04357159137726,0.0,14.0,0.0,1.0,2.0524959564209
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,13.0,-0.242748066782951,0.063150443136692,0.417903542518616,7.40816307067871,0.2088283598423,14.636417388916,0.0,0.0,1.43566012382507,0.300952553749084,-0.118126168847084,0.354008913040161,0.0,2.17049503326416,2.89720273017883,6.12244892120361,1.0,8.0,0.0,2.00888347625732,0.0,-0.00190092669799924,2.0,0.0703805312514305,1.0,0.0,60.9308013916016,0.0,138.0,1.8405876159668,2.75828766822815,1.0,103.566772460938,2.76215481758118,-0.310874938964844,2.62700009346008,0.0,-98.5959167480469,0.0,0.0,-13.3674488067627,0.0,0.0,0.52371734380722,0.846768021583557,13.0,3.0,31.1249332427979,56.8752174377441,0.5,0.187130481004715,2.0,0.798850834369659,0.0,0.666666666666667,0.564412474632263,0.76050865650177,52.0,0.0,223.194000244141,0.0240410845726728,0.714299917221069,0.0,64.7305,0.0,4.4174,0.926776707172394,0.410473138093948,5.1814227104187,0.176776692271233,0.0,0.0,0.0,805.049987792969,2.18566012382507,31.9730739593506,8.53069877624512,32.4548568725586,0.0,478.638244628906,32.3120613098145,1.45710682868958,86.7099990844727,39.5359992980957,0.592830061912537,276.0,10.4726762771606,30.4156894683838,0.301776707172394,11.8900003433228,0.326492071151733,32.0,37.7830657958984,7.33403301239014,25.4972801208496,0.0,0.0,0.0,928.455749511719,6.33054780960083,11.2482538223267,6.0,893.053466796875,0.0,5.16705656051636,0.316086024045944,211.772735595703,784.805786132812,3.89250564575195,0.409913837909698,201.608337402344,0.201149180531502,2.0,4.15736055374146,2.0,307.741882324219,112.366600036621,6.37321281433105,-0.191494688391685,3.0,2.96262621879578,490.163146972656,0.0,-0.0259624905884266,1.43813097476959,5.18894386291504,25.7456130981445,411.308654785156,0.924296259880066,0.929619491100311,0.740656554698944,0.0,391.567230224609,1.78999996185303,1.09599328041077,12.3781642913818,0.16778901219368,0.5,0.0,36.2372093200684,13.0,53.3239898681641,0.920199990272522,5.0,-50.7646141052246,7.40816326530612,1.7759416103363,4.0,8.0,86.71,6.12244897959184,-6.88257122039795,1.49860298633575,0.0,4.0,0.0,1.0,0.286580353975296
+InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,13.0050001144409,-0.47565495967865,0.109027810394764,1.09854388237,4.83555555343628,0.274719446897507,9.9431848526001,3.0,1.0,3.24401473999023,0.495833218097687,-0.10408503562212,0.244842737913132,0.10416666418314,5.9260950088501,4.87876176834106,2.40000009536743,0.0,1.0,0.145582914352417,8.07156562805176,12.2839937210083,0.0108337011188269,2.0,0.21093662083149,2.0,0.0,62.2831001281738,0.162817075848579,246.0,1.15677285194397,1.69709599018097,0.0,251.947662353516,1.81945860385895,-0.314658999443054,0.736999988555908,0.201184466481209,-386.210693359375,0.0,0.493120849132538,-46.4238052368164,0.0,0.789246201515198,0.421136736869812,1.51905620098114,2.0,0.0,18.4900703430176,25.2447643280029,0.0,0.234597086906433,0.0,0.548043489456177,0.0,0.05,0.594285488128662,0.840096116065979,100.0,0.0,242.139993667603,0.0428144447505474,0.840407490730286,2.0,57.1467,1.0,2.87488,1.94868838787079,0.33062955737114,2.4345166683197,0.25,5.67623996734619,0.247193872928619,1.67081260681152,594.059997558594,6.06377601623535,18.9994087219238,6.42458438873291,23.2730026245117,0.0,439.871246337891,22.9904937744141,4.66369438171387,,38.5317687988281,3.0883526802063,555.0,9.32060432434082,31.6523418426514,2.16496467590332,11.996711730957,0.205211356282234,28.0,32.7059288024902,5.5963716506958,31.0123291015625,0.0,0.25,0.5,1728.79443359375,4.34232664108276,10.2558288574219,2.0,1542.90002441406,5.0,3.23851728439331,0.323438435792923,170.31086730957,1354.5654296875,2.42321848869324,0.0,261.069610595703,0.451956510543823,0.0,0.0,0.0,53.5646286010742,52.1438369750977,13.3050851821899,-0.692804396152496,8.0,1.42742276191711,854.530639648438,0.0,-0.0832773819565773,0.812174081802368,3.53008604049683,70.291145324707,305.512298583984,1.0840836763382,0.789063394069672,0.47149869799614,2.0,468.319946289062,2.11999988555908,0.55030745267868,23.867338180542,0.0119047621265054,0.5,0.104725830256939,117.588714599609,13.005,140.450729370117,1.23249995708466,2.0,-215.296997070312,4.83555555555556,3.04011845588684,3.0,1.0,58.04,2.4,-25.8794136047363,1.34605181217194,0.0,3.0,0.0,1.0,0.61980938911438
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,10.0,-0.369916975498199,0.0773123130202293,1.17936134338379,4.0,0.349547892808914,9.36020183563232,0.0,1.0,1.94841480255127,0.358372956514359,-0.282145082950592,0.278685569763184,0.0,2.64946508407593,0.0,3.70247936248779,1.0,3.0,0.0,1.86913502216339,0.0,0.11801590025425,4.0,0.298467755317688,1.0,0.0,41.1959991455078,0.0,70.0,1.01645171642303,1.08075726032257,1.0,164.433654785156,0.594219148159027,-0.348336189985275,0.314999997615814,0.0,-185.326934814453,1.0,0.0,-34.1037902832031,0.25,0.0,0.438538551330566,0.0074304398149252,10.0,0.0,22.6060695648193,21.9742412567139,0.70710676908493,0.233001574873924,1.0,0.631921947002411,0.0,0.333333333333333,0.551713883876801,0.712215304374695,42.0,1.0,173.08899974823,0.0355345271527767,0.708232641220093,0.0,43.8683,0.0,2.0803,1.33502495288849,0.241603076457977,2.60855317115784,0.176776692271233,0.0,0.0,0.0,271.059997558594,1.5242737531662,31.9726791381836,6.02798938751221,24.4615612030029,0.0,313.399597167969,24.2630100250244,0.577350258827209,94.0,26.8959255218506,0.0,122.0,7.10682487487793,20.346492767334,0.0,11.9985370635986,0.309021323919296,20.0,23.7439308166504,4.25034856796265,15.4393062591553,1.0,0.0,0.0,444.134765625,3.18897604942322,8.37500381469727,1.0,382.892211914062,0.0,2.13226652145386,0.317948848009109,126.114501953125,268.755554199219,1.02398812770844,0.646330416202545,142.138870239258,0.368078052997589,0.0,0.0,0.0,117.868530273438,42.713493347168,7.09172868728638,-0.414846807718277,6.0,0.354670852422714,503.4990234375,1.19055080413818,-0.076339952647686,0.0,4.41748332977295,49.9783363342285,282.302185058594,0.723658800125122,0.701532244682312,0.0,0.0,318.172088623047,1.24000000953674,0.587174296379089,15.8745460510254,0.0612678863108158,0.400000005960464,0.0,133.336242675781,10.0,73.4584045410156,-0.0861999988555908,0.0,-82.7921829223633,4.0,14.2569341659546,5.0,3.0,94.0,3.70247933884298,-15.2353858947754,1.23185551166534,0.0,5.0,1.0,0.666666686534882,0.417277187108994
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,20.3136005401611,-0.316678464412689,0.0533556453883648,0.0,8.13148307800293,0.0776693597435951,16.0424060821533,6.0,1.0,5.11621618270874,0.416929841041565,0.0330509319901466,0.148080512881279,0.0,6.55718564987183,4.52188587188721,5.25,0.0,5.0,0.0481125228106976,9.29257202148438,14.4383792877197,-0.3865966796875,2.0,0.217672690749168,1.0,1.0,39.0512008666992,0.0817336365580559,465.0,1.24337410926819,1.37565720081329,3.0,398.210845947266,1.51420867443085,-0.35851177573204,-3.09400010108948,0.0,-774.884094238281,0.0,0.136082768440247,-63.4561538696289,1.62865054607391,0.276854544878006,0.4513940513134,0.972590446472168,3.0,0.0,15.8114490509033,43.4320182800293,0.730296730995178,0.348922878503799,0.0,0.303896874189377,0.0,0.2,0.576339185237885,0.591357171535492,124.0,1.0,354.602990150452,0.0356097482144833,0.93472146987915,4.0,76.809,0.0,3.946,3.05568814277649,0.421937704086304,2.37556791305542,0.288675129413605,6.48384094238281,0.878584921360016,1.50699305534363,472.100006103516,6.15186405181885,34.9688529968262,12.8108863830566,40.4512176513672,0.0,447.536010742188,31.2985782623291,5.14406204223633,80.6699981689453,51.6930084228516,3.12564563751221,1421.0,12.2593088150024,52.8098297119141,2.19868588447571,11.9974088668823,0.168365985155106,31.0,38.2685508728027,6.53469562530518,49.9362373352051,1.0,0.0,0.0,1982.07556152344,4.89344024658203,9.57289028167725,1.0,2007.41613769531,10.0,3.17750811576843,0.214147239923477,99.4501037597656,1684.88427734375,2.01516962051392,0.0,193.521347045898,0.696103155612946,0.0,0.0,0.0,-224.364440917969,85.5237503051758,11.6532735824585,-1.35455679893494,19.0,1.30798602104187,1113.17419433594,0.0,-0.110926225781441,0.613401293754578,3.6125431060791,83.8269729614258,173.846405029297,0.855952978134155,0.78232729434967,0.331163734197617,0.0,338.290161132812,1.89999997615814,0.727733850479126,20.3708152770996,0.0134987309575081,0.5,0.116858467459679,124.52124786377,20.3136,227.799423217773,-0.986199975013733,0.0,-443.278076171875,8.13148283418554,5.84974384307861,4.0,5.0,95.18,5.25,-36.3005561828613,1.44967091083527,0.0,3.0,0.0,1.0,0.671149611473083
+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%29,11.484375,-0.258491635322571,0.051999419927597,1.39294683933258,5.36507940292358,0.199997544288635,11.4776477813721,7.0,1.0,1.81439781188965,0.283342331647873,-0.0879223123192787,0.255307406187057,0.0,2.83498930931091,8.73702907562256,2.76543211936951,,2.0,0.0518340393900871,3.97108125686646,11.1401453018188,0.00060497474623844,2.0,0.167652681469917,1.0,,63.7247009277344,0.0675251036882401,194.0,0.570337891578674,0.765579283237457,0.0,167.915481567383,0.857429087162018,-0.325481712818146,2.29200005531311,0.0,-206.201736450195,1.0,0.151374712586403,-21.5677719116211,0.0,0.251375645399094,0.427113860845566,3.01439046859741,5.0,0.0,15.2612771987915,29.7915515899658,0.5,0.269519865512848,,0.629432797431946,,0.125,0.561159312725067,0.772949159145355,74.0,1.0,190.136995315552,0.0443222634494305,0.791488230228424,0.0,60.5638,0.0,2.7624,0.75809121131897,0.367049098014832,2.9303286075592,0.0,3.14734530448914,0.136082768440247,0.0,519.030029296875,4.04780149459839,15.995922088623,7.95048809051514,16.9089260101318,0.0,377.162322998047,17.3286457061768,3.36411070823669,41.8199996948242,23.5455856323242,2.09264492988586,362.0,8.3441276550293,23.1587371826172,1.38631558418274,11.8500003814697,0.264996498823166,26.0,31.1587238311768,4.62404251098633,18.9928302764893,0.0,0.0,0.0,1294.69812011719,3.08552765846252,9.70891571044922,0.0,1243.97448730469,8.0,2.14216327667236,0.230691328644753,129.239959716797,913.325561523438,1.42868208885193,0.0,158.70783996582,0.370567202568054,0.0,1.07576775550842,0.0,117.300003051758,55.1738967895508,9.10058689117432,-0.455059915781021,14.0,0.969816863536835,556.448913574219,1.01626551151276,-0.0475972145795822,0.464180260896683,4.77080821990967,41.6515617370605,285.215484619141,0.596831023693085,0.832347333431244,0.250395506620407,0.0,350.247192382812,2.45000004768372,0.255252510309219,20.0837898254395,0.0,0.5,0.0410666055977345,75.968620300293,11.484375,76.0876998901367,1.73619997501373,0.0,-93.4363861083984,5.36507936507936,8.26374530792236,3.0,2.0,41.82,2.76543209876543,-9.77302551269531,1.35532224178314,0.0,3.0,1.0,1.0,0.27905410528183
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,5.14285707473755,-0.00822960771620274,3.98193950035264e-10,0.920625567436218,2.34375,-0.0041178073734045,4.36638355255127,5.0,0.0,0.40824830532074,0.101906009018421,-0.000310150673612952,0.469851016998291,0.0,0.433012694120407,6.08364343643188,1.5,,0.0,0.0320750139653683,0.40824830532074,3.04182171821594,-1.23409672596608e-05,0.0,0.0,,,35.6720008850098,0.0363696478307247,45.0,0.218217894434929,0.188982233405113,,157.900466918945,0.145478591322899,-0.199085682630539,1.60399997234344,0.0,-61.0910263061523,0.0,0.102062076330185,-13.8290729522705,0.0,0.102062076330185,0.523480296134949,3.14033842086792,0.0,0.0,5.88603496551514,4.74899625778198,0.0,0.147611752152443,,0.484622955322266,,0.0,0.441292732954025,0.187498584389687,30.0,,107.518997192383,0.0305504221469164,0.437964081764221,1.0,31.452,,2.34,0.288675129413605,0.439963907003403,2.05154967308044,0.0,0.0,0.0,0.0,102.01000213623,1.30671286582947,34.9688529968262,2.31483387947083,14.7127532958984,,306.378540039062,8.95173740386963,0.901047587394714,0.0,11.9034748077393,0.20412415266037,42.0,4.5206446647644,8.90347480773926,0.0,11.8500003814697,0.337058454751968,12.0,16.0739650726318,2.4776303768158,2.95173740386963,0.0,0.0,0.0,386.591156005859,1.73200392723083,8.19937992095947,0.0,229.686569213867,6.0,0.985086858272552,0.187653392553329,45.4905014038086,38.188850402832,0.560145676136017,0.0,17.6000823974609,0.515377044677734,0.0,0.0,0.0,-9.42238903045654,9.1153793334961,2.86770153045654,-0.199397206306458,6.0,0.31843826174736,118.536567687988,0.0,-0.045137207955122,0.0727392956614494,5.88618183135986,23.1890678405762,148.478088378906,1.73866743224949e-09,1.0,0.0,0.0,57.4455451965332,2.00999999046326,0.188982233405113,9.35999393463135,0.0,0.25,0.0,0.0,5.14285714285714,48.3773193359375,1.77209997177124,0.0,-18.7169799804688,2.34375,24.1033954620361,0.0,0.0,0.0,1.5,-4.23693132400513,1.40473699569702,0.0,0.0,,0.333333343267441,0.0253398139029741
+InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,20.2800006866455,-0.116824418306351,0.151598751544952,0.578433930873871,7.35626983642578,-0.0112868472933769,14.6108045578003,0.0,2.0,6.93012809753418,0.258957266807556,-0.00525162275880575,0.242838874459267,0.0833333358168602,11.8592329025269,13.497633934021,3.33615493774414,0.0,4.0,0.393634557723999,17.4724674224854,25.3226547241211,-0.000274349440587685,3.0,0.200180172920227,0.0,0.0,102.640800476074,0.94347369670868,603.0,6.48212814331055,11.4271841049194,1.0,102.284248352051,16.3264007568359,-0.392544031143188,8.26299953460693,0.0833333358168602,-190.019134521484,1.0,0.393634557723999,-28.493968963623,0.409913837909698,0.976046919822693,0.385989546775818,0.762129008769989,7.0,5.0,44.686279296875,58.8489608764648,0.0,0.204171776771545,0.0,0.826661705970764,0.0,0.133333333333333,0.533550143241882,1.53573536872864,154.0,2.0,336.260991096497,0.035829097032547,0.811223030090332,0.0,105.3153,0.0,4.1724,2.95213150978088,0.472889453172684,3.54807114601135,0.235702261328697,7.27739477157593,1.02234101295471,5.83534479141235,4198.02978515625,9.24518871307373,15.9969329833984,8.84775352478027,29.3234062194824,0.0,471.961395263672,30.9962768554688,7.76904773712158,57.5299987792969,49.1028366088867,5.68195104598999,1772.0,17.6223011016846,54.328369140625,4.49253940582275,11.8900003433228,0.211255982518196,67.0,71.3177185058594,11.6528759002686,49.328369140625,1.0,0.0,0.0,4688.267578125,11.2231683731079,12.5746927261353,3.0,5092.56982421875,0.0,10.211859703064,0.13934063911438,287.843536376953,4363.2294921875,8.7630443572998,0.520020961761475,534.742858886719,0.173338264226913,12.0,7.54717350006104,19.0,385.516143798828,142.993423461914,12.4756879806519,-0.32202011346817,3.0,7.03657674789429,1096.23303222656,6.02293872833252,-0.0482879355549812,5.27171230316162,3.90956783294678,49.6361694335938,487.800384521484,2.21497988700867,0.799819827079773,4.11148309707642,7.0,906.2138671875,3.76999998092651,2.44885730743408,21.1422004699707,0.235702261328697,0.5,1.02234101295471,118.123245239258,20.28,60.3563652038574,0.873000025749207,11.0,-112.127372741699,7.35626980534178,6.73828983306885,2.0,4.0,60.36,3.33615504566719,-16.8138542175293,1.39242911338806,0.0,3.0,0.0,1.0,0.267301738262177
+InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,21.7027339935303,-0.448169529438019,0.0750647261738777,0.696831285953522,10.6837606430054,0.0666452944278717,23.9627780914307,8.0,0.0,3.73083829879761,0.368225365877151,0.138980746269226,0.188859224319458,0.0645497217774391,5.7233247756958,12.3567848205566,5.75778532028198,0.0,8.0,0.114182732999325,7.30600070953369,16.3070964813232,-0.152998298406601,5.0,0.054633442312479,3.0,1.0,109.198997497559,0.145061954855919,665.0,1.32937717437744,1.67420542240143,1.0,275.32421875,1.77848434448242,-0.356752663850784,1.91199994087219,0.117851130664349,-603.8388671875,0.0,0.318041384220123,-29.0457057952881,0.0,0.441747069358826,0.302640676498413,1.84660923480988,7.0,0.0,33.1565551757812,119.692054748535,0.908560276031494,0.302057027816772,0.0,0.699950516223907,0.0,0.275862068965517,0.359213143587112,1.53512573242188,136.0,0.0,369.678991317749,0.0416359603404999,0.875319063663483,1.0,101.241,1.0,4.2389,1.50066709518433,0.208210721611977,4.52559185028076,0.0,3.24218940734863,0.303155303001404,0.0,1899.07995605469,7.59929370880127,34.9688529968262,17.6384258270264,38.8905944824219,2.0,867.464660644531,34.6886711120605,5.8189582824707,,48.3285636901855,3.78682804107666,2067.0,15.9787864685059,50.1582832336426,2.50060105323792,11.8500003814697,0.162616550922394,49.0,56.7974472045898,8.90849208831787,45.8195114135742,0.0,0.0,0.669432938098907,2607.95239257812,6.35760688781738,10.0298566818237,3.0,2534.701171875,11.0,4.47845315933228,0.167861729860306,589.346130371094,2282.53393554688,2.99605178833008,0.200000002980232,1292.54907226562,0.300049483776093,1.0,2.77119731903076,0.0,366.947631835938,287.239562988281,35.0567512512207,-0.658066034317017,11.0,1.93850481510162,2012.46423339844,2.05043816566467,-0.031654130667448,1.08461558818817,4.53281450271606,67.2507019042969,642.271850585938,1.79875934123993,0.945366561412811,0.601916432380676,1.0,1408.62536621094,2.67000007629395,0.675431251525879,38.2049942016602,0.0,0.466666668653488,0.0734880417585373,50.1314315795898,21.7027348394768,252.636428833008,1.35889995098114,3.0,-554.080139160156,10.6837606837607,0.94012039899826,6.0,8.0,65.82,5.75778546712803,-26.6522254943848,0.870064556598663,0.0,7.0,0.0,0.875,0.705131709575653
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,12.0,-0.361801147460938,0.117362663149834,0.236149340867996,3.80622839927673,0.00805314723402262,7.31845664978027,0.0,1.0,4.10631465911865,0.350129157304764,-0.225631818175316,0.290474444627762,0.0,5.50168991088867,0.0,2.77777767181396,1.0,4.0,0.0,5.88670253753662,0.0,0.352173954248428,4.0,0.189569875597954,2.0,3.0,47.5918006896973,0.0,86.0,2.17930173873901,2.579829454422,1.0,216.026916503906,2.66908669471741,-0.37572768330574,0.52700001001358,0.0,-341.022125244141,1.0,0.0,-36.9648818969727,0.333333343267441,0.0,0.471584737300873,1.5331392288208,12.0,2.0,22.27565574646,14.760913848877,1.63299322128296,0.194122165441513,0.0,0.446511745452881,0.0,0.363636363636364,0.530794143676758,0.704867660999298,56.0,1.0,249.372995376587,0.0294001530855894,0.644509434700012,3.0,47.9213,0.0,2.1609,2.31294894218445,0.340389609336853,2.12582445144653,0.433012694120407,0.0,0.709305644035339,1.0,229.080001831055,1.90775752067566,34.9710578918457,4.33371829986572,43.8865509033203,0.0,316.311553955078,26.7360820770264,0.61237245798111,65.5699996948242,56.8170166015625,0.0,185.0,8.82214546203613,51.2801818847656,0.0,11.9985990524292,0.237977474927902,20.0,25.7523441314697,4.27369785308838,41.0520553588867,0.0,0.0,0.5,764.9052734375,4.76484298706055,10.640721321106,2.0,659.521057128906,0.0,2.31156826019287,0.221727967262268,68.0192489624023,464.619964599609,1.21872746944427,0.25,107.375823974609,0.553488254547119,0.0,0.0,0.0,-41.7530174255371,29.9923038482666,4.47866487503052,-0.873741745948792,4.0,0.538121998310089,616.132568359375,0.666666686534882,-0.0947086960077286,0.0,3.93399167060852,48.4397888183594,174.273910522461,0.858913540840149,0.810430109500885,0.0,1.0,275.110412597656,1.01999998092651,2.16845107078552,11.4749040603638,0.447214275598526,0.400000005960464,0.377528458833694,73.9892730712891,12.0,84.3154830932617,1.23819994926453,0.0,-133.101211547852,3.80622837370242,5.26598405838013,4.0,4.0,65.57,2.77777777777778,-14.4274244308472,1.34276843070984,0.0,4.0,0.0,0.666666686534882,0.704494714736938
+InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,7.0,-0.120417557656765,0.20151361823082,0.0,1.85185182094574,-0.170003339648247,3.42407131195068,0.0,2.0,2.5980761051178,0.343333184719086,0.119563356041908,0.284465819597244,0.0,0.577350258827209,0.0,2.66666674613953,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.34872367978096,0.0,3.0,29.2457008361816,0.0,29.0,1.19230616092682,0.376418590545654,0.0,222.997909545898,0.0,-0.36408331990242,0.801999986171722,0.0,-236.184997558594,2.0,0.0,-36.8189239501953,0.5,0.0,0.528837203979492,0.809640049934387,7.0,2.0,4.53962087631226,3.60084009170532,0.0,0.135515421628952,0.0,0.249043703079224,0.0,0.272727272727273,0.617548108100891,0.263771027326584,102.0,2.0,272.178994178772,0.0459721051156521,0.679505407810211,0.0,81.7026,0.0,2.7904,1.65470051765442,0.386317312717438,0.974031209945679,0.288675129413605,0.0,0.866025388240814,1.0,39.0499992370605,0.0,34.9710578918457,1.76004314422607,31.687198638916,0.0,193.397750854492,12.5193958282471,0.0,40.4599990844727,39.4321250915527,0.0,42.0,5.37345790863037,23.5919132232666,0.0,11.998706817627,0.342811048030853,10.0,13.664379119873,2.5059130191803,0.0,0.0,0.0,0.0,425.074951171875,3.28422093391418,10.2115564346313,2.0,205.307388305664,0.0,0.878310084342957,0.298995167016983,21.9607849121094,0.0,0.0,0.0,23.2594451904297,0.750956296920776,0.0,0.0,2.0,-149.043899536133,8.2077989578247,4.05384063720703,-0.795364439487457,0.0,0.0,314.512298583984,0.0,-0.123989515006542,0.0,5.02549982070923,50.4704284667969,73.9540100097656,0.689997017383575,0.651276290416718,0.0,1.0,78.3273086547852,1.12999999523163,1.90012776851654,13.6515045166016,0.420848786830902,0.333333343267441,0.222692251205444,103.554168701172,17.3553719008264,66.2196578979492,0.89980000257492,0.0,-70.1355895996094,8.58501783590963,7.06831741333008,6.0,6.0,92.23,4.48753462603878,-10.9334497451782,1.53270268440247,0.0,7.0,0.0,0.5,0.341715097427368
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,21.043478012085,-0.220529720187187,0.00687134265899658,0.0,8.90909099578857,-0.0224957801401615,259.530303955078,2.0,0.0,4.56718683242798,,0.163731664419174,0.0139425611123443,0.0,6.19432258605957,4.84461307525635,5.5,0.0,8.0,0.020833333954215,9.86476612091064,8.86262512207031,-0.0129569862037897,1.0,0.000509196077473462,0.0,1.0,43.6666984558105,0.0383675172924995,309.0,1.13761103153229,1.60648703575134,4.0,366.066619873047,2.05003142356873,,4.8289999961853,0.0,-581.330505371094,0.0,0.0555555559694767,-48.8636817932129,1.44224953651428,0.124002821743488,0.423431307077408,2.4351601600647,7.0,3.0,22.7326908111572,1379.2138671875,0.0,0.484389573335648,0.0,0.472596764564514,0.0,0.347826086956522,0.300552666187286,0.750505268573761,112.0,0.0,342.595991134644,0.0178664419800043,0.197015464305878,4.0,82.312,0.0,5.0234,2.72697305679321,0.467038542032242,3.61851692199707,0.288675129413605,3.53277564048767,0.851455628871918,1.63299322128296,790.109985351562,5.49538612365723,,254.128463745117,39.3967247009277,1.0,693.739074707031,29.7418823242188,4.86656904220581,71.5199966430664,45.4100112915039,3.78215932846069,1082.0,12.7255487442017,47.4729919433594,2.03072142601013,,0.169446989893913,36.0,40.1473083496094,7.01411056518555,56.1204414367676,0.0,0.0,0.0,1908.01538085938,4.92907810211182,,5.0,2167.85717773438,5.0,3.12361669540405,0.262456744909286,227.680282592773,2153.13745117188,2.28157877922058,0.0,361.566680908203,0.527403235435486,1.0,1.78549027442932,1.0,-38.0407524108887,3278.6298828125,8.60741519927979,-0.8375403881073,13.0,1.5752956867218,1102.25061035156,0.777652323246002,-0.0703993812203407,0.927684962749481,,61.2646446228027,328.025848388672,1.78332161903381,0.999490797519684,0.411104530096054,0.0,520.920043945312,1.57000005245209,0.588813781738281,12.4009628295898,0.0134987309575081,0.444444447755814,0.114049226045609,0.353429168462753,21.0434782608696,254.084075927734,1.56050002574921,4.0,-403.497131347656,8.90909090909091,0.0598875097930431,5.0,8.0,94.88,5.5,-33.9159164428711,1.19102251529694,0.0,1.0,0.0,0.800000011920929,0.516446053981781
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,8.10000038146973,-0.00777870789170265,0.0270347390323877,2.89852380752563,2.93877553939819,-0.00169519090559334,8.09450817108154,2.0,0.0,2.15380668640137,0.0673320740461349,0.000671955232974142,0.327429294586182,0.0,2.17273211479187,0.333333343267441,1.75,0.0,0.0,0.020833333954215,3.37359476089478,5.65685415267944,0.0014538960531354,1.0,0.0501273535192013,0.0,0.0,47.3516006469727,0.0745281279087067,80.0,1.01162731647491,0.882540822029114,0.0,82.5734939575195,1.17420744895935,-0.302248537540436,1.5,0.0,-52.9516220092773,0.0,0.0555555559694767,-8.14680099487305,0.0,0.222222223877907,0.577019572257996,2.38980674743652,0.0,0.0,13.5516910552979,15.5724725723267,0.0,0.23415195941925,0.0,0.767320930957794,0.0,0.0,0.660455644130707,0.492057293653488,48.0,0.0,122.105997085571,0.0348170809447765,0.509381771087646,0.0,45.0654,0.0,2.194,0.942809045314789,0.270435869693756,2.6503791809082,0.0,3.30192732810974,0.333333343267441,0.0,439.010009765625,2.10210156440735,14.0030784606934,5.22529602050781,10.3599882125854,0.0,337.092193603516,10.1661853790283,1.57683420181274,26.0200004577637,14.3323707580566,0.601579308509827,111.0,6.73205089569092,13.498556137085,0.111111111938953,11.8900003433228,0.471282511949539,23.0,25.6083087921143,3.44337558746338,6.33237028121948,0.0,0.0,0.0,832.702697753906,2.79305505752563,8.58035278320312,3.0,699.80517578125,3.0,1.88237142562866,0.19353649020195,96.6370544433594,288.913543701172,0.982852399349213,0.766309440135956,61.9701194763184,0.232679069042206,0.0,2.44948983192444,0.0,189.734497070312,26.6976013183594,4.38489294052124,-0.149209320545197,7.0,0.630813658237457,227.573638916016,5.42161178588867,-0.0229563992470503,0.205973982810974,5.95733261108398,20.5027370452881,272.307983398438,0.218832910060883,0.94987267255783,0.0328614637255669,0.0,174.622024536133,2.33999991416931,0.516346037387848,12.3559370040894,0.0,0.400000005960464,0.131445854902267,17.7892684936523,8.1,29.3038024902344,1.54589998722076,0.0,-18.7915496826172,2.93877551020408,8.38377094268799,1.0,0.0,26.02,1.75,-2.89114856719971,1.50791108608246,0.0,1.0,0.0,0.666666686534882,0.0189050417393446
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,5.0,-0.213030725717545,0.223040699958801,74.8477935791016,1.0,0.0760045647621155,2.04921531677246,0.0,0.0,0.0,0.483373016119003,0.0,0.366847008466721,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.218840375542641,0.0,2.0,17.5790004730225,0.0,12.0,0.0,0.0,0.0,267.172241210938,0.0,-0.160444676876068,2.58999991416931,0.0,-123.314018249512,0.0,0.0,-28.1516380310059,0.0,0.0,0.801653623580933,9.06612110137939,5.0,0.0,3.24600005149841,1.35948431491852,0.0,0.057584211230278,0.0,0.218840375542641,0.0,0.0,0.400000005960464,0.101006329059601,20.0,0.0,120.912996292114,0.101006329059601,0.604462027549744,4.0,16.653,0.0,2.0143,2.0,0.400000005960464,0.751748502254486,0.5,0.0,0.0,0.0,4.03999996185303,0.0,34.9701538085938,0.840408325195312,23.4295959472656,0.0,267.172241210938,9.06704521179199,0.0,0.0,29.8908538818359,0.0,16.0,3.52371573448181,0.0,0.0,11.999472618103,0.345452934503555,5.0,7.23400020599365,1.51185786724091,0.0,0.0,0.0,0.0,113.677749633789,1.57142853736877,6.35020112991333,0.0,0.0,0.0,0.0,1.0,25.5994434356689,0.0,0.0,0.0,11.8154878616333,0.781159639358521,0.0,0.0,0.0,-192.324447631836,3.69745802879333,11.8154878616333,-0.360546201467514,0.0,0.0,157.860198974609,0.0,-0.0823099166154861,0.0,3.84999990463257,62.697826385498,74.8477935791016,0.457058399915695,0.781159639358521,0.0,0.0,34.5461845397949,1.12999999523163,0.647939085960388,34.5461845397949,0.0918367356061935,0.5,0.0,74.8477935791016,5.0,91.3782501220703,3.01099991798401,0.0,-42.1758613586426,1.0,17.797924041748,0.0,0.0,0.0,0.0,-9.6284236907959,1.60165357589722,0.0,0.0,0.0,1.0,0.274052321910858
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,16.84375,-0.160541728138924,0.122424721717834,3.49964547157288,7.2664361000061,0.104362353682518,11.9672107696533,11.0,1.0,4.19486522674561,0.145695671439171,-0.178412735462189,0.379549503326416,0.0,7.2463264465332,14.0052347183228,3.44047069549561,0.0,3.0,0.0748005658388138,10.7125568389893,18.0313930511475,0.157623410224915,3.0,0.175685361027718,0.0,2.0,97.0450973510742,0.100394360721111,333.0,1.76092565059662,2.47250819206238,0.0,255.55500793457,3.08598327636719,-0.375481575727463,0.651000022888184,0.0,-389.144470214844,1.0,0.268728733062744,-36.6297988891602,0.0,0.301031023263931,0.362948089838028,0.790854513645172,2.0,0.0,16.5984840393066,42.4575958251953,0.0,0.123519331216812,0.0,0.52063125371933,0.0,0.125,0.414327800273895,0.792787253856659,116.0,1.0,319.1059923172,0.0442769005894661,0.619110703468323,2.0,87.0368,0.0,4.0676,1.52712869644165,0.375305026769638,4.54214906692505,0.096225045621395,3.5395290851593,0.688258171081543,3.29876971244812,834.049987792969,6.78583812713623,34.970157623291,5.95997953414917,38.9199523925781,0.0,439.448211669922,28.9003086090088,5.46850252151489,,43.4955825805664,3.35092282295227,942.0,12.960280418396,50.4159812927246,2.2491466999054,11.9985122680664,0.24654084444046,34.0,45.2835159301758,7.36636352539062,51.8389778137207,2.0,0.0,0.0,2945.77465820312,5.66793870925903,12.9955682754517,0.0,3230.16455078125,10.0,4.08555698394775,0.139135599136353,147.965194702148,2997.294921875,2.80778479576111,0.0,225.312881469727,0.47936874628067,0.0,0.0,0.0,21.9973335266113,94.0862197875977,12.5836477279663,-0.72995513677597,6.0,1.93493592739105,811.785217285156,0.0,-0.06870998442173,1.02913534641266,6.18669652938843,60.2341423034668,277.552337646484,1.46508240699768,0.824314653873444,0.573522448539734,0.0,422.640747070312,2.77999997138977,0.821686208248138,23.604341506958,0.0279508493840694,0.444444447755814,0.213764876127243,93.6591567993164,16.84375,136.238265991211,0.889299988746643,0.0,-207.455780029297,7.26643598615917,3.39826226234436,3.0,3.0,46.01,3.44047080126754,-19.5276165008545,1.15258097648621,0.5,3.0,0.0,0.800000011920929,0.293274015188217
+InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,12.4567470550537,-0.0886966586112976,0.0744068622589111,0.0778056532144547,4.7039999961853,-0.0664209350943565,12.6827611923218,4.0,0.0,3.78752446174622,0.309305399656296,-0.0134287076070905,0.133732095360756,0.0322748608887196,4.76312971115112,5.51854038238525,2.6514048576355,0.0,2.0,0.128325432538986,5.45409536361694,7.22055578231812,0.0121469367295504,1.0,0.097621686756611,1.0,1.0,66.5615997314453,0.176137447357178,214.0,1.69994032382965,1.79290997982025,1.0,176.882217407227,1.7035984992981,-0.352608799934387,1.12199997901917,0.0833333358168602,-200.808853149414,0.0,0.392258912324905,-24.2619876861572,0.0,0.603056311607361,0.430532038211823,2.97562503814697,0.0,0.0,19.2588977813721,28.1118125915527,0.333333343267441,0.343895792961121,0.0,0.621813356876373,0.0,0.117647058823529,0.587341606616974,0.705925226211548,84.0,0.0,225.589994430542,0.0284292045980692,0.828393161296844,1.0,59.5152,0.0,2.5779,1.78617906570435,0.346404045820236,1.69609224796295,0.20412415266037,1.31037068367004,0.603553414344788,1.10520946979523,721.039978027344,4.12720775604248,34.9688529968262,10.0429849624634,25.6216793060303,1.0,422.052642822266,20.5017585754395,3.02738237380981,,31.2838649749756,1.78807926177979,436.0,10.1212186813354,32.6190643310547,1.10520613193512,11.9885320663452,0.254872262477875,30.0,35.3391036987305,5.56661176681519,19.72265625,1.0,0.0,0.0,1594.14123535156,4.99769687652588,9.9193229675293,4.0,1359.8828125,5.0,3.02722191810608,0.20617114007473,136.024139404297,913.11376953125,1.79151511192322,0.5,154.423950195312,0.378186643123627,0.0,2.32680511474609,2.0,113.946990966797,56.8691329956055,6.21900129318237,-0.429343491792679,6.0,1.13378620147705,530.978149414062,1.53261888027191,-0.0518738403916359,0.570277631282806,5.12343740463257,37.558650970459,290.829223632812,0.943684458732605,0.90237832069397,0.344573110342026,0.0,330.169311523438,2.33999991416931,1.33302557468414,13.2966632843018,0.176776692271233,0.5,0.190184742212296,45.6587791442871,12.4567474048443,82.7298355102539,1.72500002384186,2.0,-93.9205932617188,4.704,3.12114334106445,3.0,2.0,29.54,2.65140478668054,-11.3476085662842,1.36427772045135,0.0,3.0,0.0,1.0,0.305003017187119
+InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,18.0555553436279,-0.23750464618206,0.108948960900307,0.514699637889862,6.51878690719604,-0.124323338270187,15.8319511413574,2.0,2.0,5.76719188690186,0.290363430976868,-0.154291987419128,0.228452414274216,0.149071201682091,9.28699684143066,6.56171941757202,2.9512140750885,0.0,3.0,0.483115047216415,13.8408708572388,23.052490234375,0.286051571369171,6.0,0.278763711452484,0.0,0.0,92.1615982055664,0.755220532417297,534.0,2.77030611038208,3.90453624725342,2.0,200.492752075195,4.88445854187012,-0.35058867931366,1.65400004386902,0.19245009124279,-414.614105224609,0.0,0.747084856033325,-39.9563941955566,0.94494080543518,1.42468857765198,0.468885511159897,1.5946638584137,2.0,0.0,33.1095542907715,62.2744941711426,0.0,0.246948957443237,0.0,0.673785209655762,0.0,0.1,0.644624590873718,1.39337134361267,154.0,1.0,337.224991798401,0.0367202050983906,0.84223347902298,1.0,89.1661,0.0,0.948800000000001,2.31368446350098,0.422098100185394,3.6168475151062,0.0,13.5745048522949,0.810043215751648,0.0,2054.07006835938,9.19651889801025,18.9984073638916,10.4902286529541,30.9054145812988,3.0,443.274291992188,33.0737266540527,7.54474592208862,,49.426815032959,5.85086727142334,1537.0,14.6900577545166,52.0220603942871,4.29583835601807,11.9961566925049,0.160077944397926,48.0,54.372444152832,9.27833366394043,52.8895721435547,1.0,0.0,0.0,3531.7734375,8.09466457366943,11.0307741165161,3.0,3513.37939453125,6.0,6.15674209594727,0.130930811166763,254.513870239258,3237.10498046875,4.78015518188477,0.0,526.328430175781,0.326214820146561,6.0,1.49277532100677,0.0,213.617965698242,143.550872802734,13.8705949783325,-0.67460423707962,10.0,3.37702131271362,1270.98486328125,1.60201346874237,-0.065011665225029,2.20120310783386,4.42621755599976,62.5247611999512,414.110717773438,1.72487461566925,0.721236288547516,1.32801043987274,4.0,856.370788574219,2.77999997138977,1.22196161746979,22.5683650970459,0.0,0.5,0.324476182460785,171.329147338867,18.0555555555556,123.223533630371,-1.26279997825623,5.0,-254.823257446289,6.51878678134903,3.6835412979126,3.0,3.0,69.81,2.78260869565217,-24.5573387145996,1.53560829162598,0.0,5.0,0.0,1.0,0.658609807491302
+InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,13.9591836929321,-0.0363325290381908,0.0843012928962708,0.0954455807805061,6.18549346923828,-0.0586581453680992,16.1322937011719,10.0,0.0,2.97240233421326,0.0911364629864693,0.0335275791585445,0.159423127770424,0.0333333350718021,4.86047220230103,14.4383573532104,2.88000011444092,0.0,2.0,0.164150029420853,6.7983341217041,14.3306255340576,0.00127324962522835,2.0,0.0102618988603354,0.0,0.0,89.7050018310547,0.181379377841949,314.0,1.39080572128296,1.92098355293274,0.0,176.685134887695,2.28311467170715,-0.228770405054092,2.10599994659424,0.078567422926426,-195.13932800293,0.0,0.451980829238892,-11.5705766677856,0.0,0.532351434230804,0.431042671203613,6.84973573684692,0.0,0.0,22.3177261352539,51.467845916748,0.0,0.317206680774689,0.0,0.735789120197296,0.0,0.0952380952380952,0.487598359584808,0.812639951705933,100.0,0.0,232.200994491577,0.0331988669931889,0.838170051574707,0.0,74.6884,0.0,3.4368,0.990399062633514,0.475770741701126,2.57186079025269,0.0,2.94168281555176,0.40432870388031,0.0,1179.02001953125,5.8915319442749,14.0040912628174,12.2004594802856,19.7199764251709,2.0,661.865356445312,22.0247287750244,4.67290782928467,,30.3294811248779,2.86039996147156,688.0,11.3226308822632,29.9971122741699,2.04972124099731,11.8500003814697,0.207017943263054,37.0,44.1222724914551,6.55828380584717,26.3294811248779,0.0,0.0,0.0,2350.83618164062,4.87072896957397,11.0028762817383,0.0,2253.35498046875,12.0,3.7508020401001,0.0632284507155418,329.042572021484,1887.90637207031,2.5759642124176,0.333333343267441,363.410003662109,0.264210850000381,1.0,4.42956924438477,0.0,315.357482910156,110.273216247559,14.8464279174805,-0.291806846857071,10.0,1.72290027141571,738.57421875,2.74635624885559,-0.0173023715615273,0.924260079860687,6.72762775421143,33.7715797424316,492.042633056641,1.35997319221497,0.9897381067276,0.5450399518013,1.0,543.434875488281,3.10999989509583,0.534113764762878,22.2010040283203,0.0,0.5,0.166297644376755,6.86241626739502,13.9591836734694,118.154251098633,2.61719989776611,0.0,-130.495086669922,6.18549346016647,1.42064332962036,2.0,2.0,6.48,2.88,-7.73756551742554,1.39441180229187,0.0,2.0,0.0,1.0,0.121351160109043
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,13.0666666030884,-0.204763993620872,0.0262521859258413,1.30322241783142,5.91499996185303,0.0160555709153414,12.8397407531738,2.0,3.0,2.64976906776428,0.293453007936478,0.0289557874202728,0.179201245307922,0.0,3.2784628868103,1.96925938129425,3.5,0.0,4.0,0.020833333954215,4.57675981521606,7.43653535842896,-0.219823092222214,2.0,0.438738971948624,1.0,0.0,54.3664016723633,0.0383675172924995,202.0,0.530334234237671,0.55855268239975,1.0,166.051956176758,0.594223082065582,-0.358670502901077,2.06599998474121,0.0,-293.909545898438,0.0,0.0555555559694767,-44.4818534851074,1.43247032165527,0.198741674423218,0.47797504067421,0.636325299739838,6.0,3.0,15.9924840927124,27.6875190734863,0.961124539375305,0.345909923315048,0.0,0.620847225189209,0.0,0.266666666666667,0.635500848293304,1.09889054298401,70.0,3.0,200.104994773865,0.0539351552724838,0.780452907085419,0.0,52.0099,0.0,1.3702,1.06622350215912,0.223288550972939,2.30089735984802,0.0,5.08567523956299,0.3900166451931,0.0,519.049987792969,3.26786708831787,15.998927116394,10.201771736145,18.8723449707031,0.0,245.807235717773,16.9925518035889,2.48081135749817,86.9899978637695,23.7632961273193,1.48509001731873,384.0,8.22705173492432,26.5340423583984,0.747427940368652,11.8500003814697,0.202075392007828,27.0,29.6115169525146,4.47955131530762,20.0953884124756,1.0,0.0,0.0,965.649047851562,2.99902367591858,8.74135208129883,2.0,932.915832519531,5.0,1.74266445636749,0.165758773684502,119.081504821777,672.465637207031,1.00013327598572,0.0,210.772537231445,0.379152745008469,1.0,1.3731781244278,1.0,105.851379394531,48.4394111633301,10.3450241088867,-0.671094834804535,12.0,0.605089843273163,775.174499511719,0.831968307495117,-0.101567111909389,0.284876465797424,4.66600036621094,68.1030426025391,271.903350830078,0.337071239948273,0.561261057853699,0.115623779594898,0.0,481.264953613281,2.00999999046326,0.310001134872437,23.621187210083,0.0,0.444444447755814,0.0427564010024071,192.148056030273,13.0666666666667,72.7233352661133,-0.797699987888336,2.0,-128.71923828125,5.915,6.02535724639893,5.0,4.0,86.99,3.5,-19.4810638427734,1.33676445484161,0.0,5.0,0.0,0.800000011920929,0.463748753070831
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,14.0625,-0.375673890113831,0.0769744068384171,0.0518982671201229,6.07438039779663,0.346277505159378,12.6093072891235,4.0,0.0,3.17546796798706,,-0.249108284711838,0.184431955218315,0.0,3.61139726638794,3.30192732810974,4.07679986953735,1.0,5.0,0.0277777779847383,3.32441973686218,5.65685415267944,0.012201658450067,2.0,0.0354799777269363,3.0,0.0,33.2788009643555,0.0237628296017647,220.0,1.95733618736267,1.89544641971588,2.0,152.662887573242,1.34018862247467,,3.48000001907349,0.0,-192.790496826172,0.0,0.0833333358168602,-17.6442966461182,0.5,0.107038088142872,0.516837060451508,0.918530583381653,7.0,0.0,24.2760696411133,32.9547538757324,0.825481832027435,0.30394521355629,0.0,0.680207073688507,1.0,0.3125,0.576910793781281,0.859000325202942,76.0,0.0,253.130997657776,0.0353948026895523,0.958217203617096,0.0,64.421,0.0,3.6647,1.63090085983276,0.294697612524033,2.32555913925171,0.176776692271233,0.333333343267441,0.16666667163372,0.0,436.079986572266,3.29462146759033,,9.31315422058105,32.0105018615723,0.0,460.442993164062,31.4600963592529,2.34263110160828,103.730003356934,39.1643333435059,1.48297488689423,473.0,10.3642416000366,34.4845085144043,0.919575989246368,,0.246677607297897,26.0,32.3879318237305,6.71707820892334,26.6522636413574,0.0,0.0,1.5,1011.31475830078,5.80359888076782,,0.0,941.282531738281,6.0,4.15885210037231,0.235523015260696,155.013809204102,714.598388671875,1.84313929080963,0.25,195.759368896484,0.319792926311493,0.0,1.46059346199036,0.0,172.054672241211,66.5854721069336,8.06619548797607,-0.403850853443146,14.0,1.06243455410004,602.860473632812,0.755928933620453,-0.0369606614112854,0.536446928977966,,34.5410842895508,324.717559814453,0.970593929290771,0.964520037174225,0.349500179290771,0.0,410.069946289062,1.46000003814697,1.09271574020386,16.896785736084,0.111803397536278,0.444444447755814,0.0124225998297334,16.9374465942383,14.0625,72.8782730102539,0.958400011062622,0.0,-92.034408569336,6.07438016528926,1.81247532367706,6.0,5.0,115.41,4.0768,-8.42304229736328,1.38844549655914,0.0,4.0,0.0,0.800000011920929,0.471293717622757
+InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,21.3017749786377,-0.534161746501923,0.0640772357583046,0.0,9.27392292022705,0.020424934104085,30.7656745910645,6.0,0.0,4.80073833465576,0.438257038593292,0.105499461293221,0.204444706439972,0.0,5.57482481002808,4.55375957489014,6.28231477737427,0.0,7.0,0.0464116781949997,7.23939561843872,12.6744508743286,-0.0931133553385735,3.0,0.123440816998482,3.0,1.0,90.2190017700195,0.0607335232198238,592.0,1.1477210521698,1.19445610046387,1.0,402.462982177734,1.2579607963562,-0.33238160610199,2.96799993515015,0.0,-892.919860839844,0.0,0.151374712586403,-62.7784881591797,0.0,0.268025726079941,0.082749530673027,5.23906326293945,7.0,3.0,26.2666912078857,198.314529418945,0.825481832027435,0.298608541488647,0.0,0.601474940776825,0.0,0.269230769230769,0.363535910844803,1.3344554901123,126.0,0.0,362.62598991394,0.0385645441710949,0.783406615257263,4.0,82.871,0.0,4.4864,2.7923846244812,0.321937501430511,6.289879322052,0.288675129413605,5.04042720794678,0.717530488967896,1.38199138641357,921.090026855469,5.88709020614624,34.9688529968262,22.504415512085,40.6767501831055,0.0,885.220703125,32.3541069030762,4.77489423751831,,51.8040962219238,3.01083278656006,1770.0,13.8894453048706,52.85302734375,2.14702105522156,11.9973964691162,0.149744272232056,38.0,44.9873085021973,7.33368825912476,43.4594535827637,3.0,0.0,0.608220219612122,1912.31396484375,5.27263355255127,9.36696434020996,2.0,1889.39428710938,8.0,3.28975582122803,0.188470810651779,613.420349121094,1575.09545898438,1.97649586200714,0.25,1360.9580078125,0.398525029420853,1.0,1.75902152061462,0.0,204.955322265625,508.129058837891,39.3304443359375,-0.88418298959732,14.0,1.22076666355133,2240.5615234375,2.70717000961304,-0.0621642246842384,0.569334506988525,3.5683126449585,101.724098205566,607.418273925781,1.97137939929962,0.87655919790268,0.319513887166977,1.0,1347.6416015625,2.23000001907349,0.728827059268951,38.945613861084,0.0134987309575081,0.466666668653488,0.0852368548512459,124.660575866699,21.301775147929,406.439819335938,2.28889989852905,0.0,-901.743041992188,9.27392257121987,3.59074831008911,5.0,7.0,57.65,6.2823147647377,-63.3988189697266,0.76822292804718,0.0,5.0,0.0,0.875,0.934381783008575
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,16.0555553436279,-0.367120206356049,0.103986881673336,0.0,6.43787002563477,0.249956741929054,11.8861513137817,0.0,0.0,4.19927072525024,0.298185050487518,-0.36782830953598,0.132831305265427,0.0,7.08951711654663,0.0,2.96296286582947,0.0,4.0,0.015625,10.8117322921753,0.0,-0.00243185204453766,4.0,0.220214322209358,2.0,4.0,71.3572006225586,0.0864933356642723,228.0,2.17047929763794,3.04640102386475,2.0,302.938690185547,4.23468828201294,-0.316024452447891,2.83200001716614,0.0,-502.573669433594,0.0,0.0370370373129845,-54.1378707885742,0.142857149243355,0.190914839506149,0.276604801416397,6.29708814620972,4.0,0.0,13.9872417449951,27.485860824585,1.06904494762421,0.322386354207993,0.0,0.363799750804901,0.0,0.222222222222222,0.577999293804169,0.603541851043701,88.0,0.0,325.917991638184,0.0209978632628918,0.683030724525452,4.0,69.161,0.0,3.8734,1.46342706680298,0.443707525730133,1.578852891922,0.0,14.2036352157593,0.635957181453705,0.0,270.079986572266,4.97691059112549,34.9720077514648,9.07129383087158,51.9488906860352,0.0,371.3095703125,27.7995014190674,3.45744776725769,52.5999984741211,44.4912033081055,1.65980064868927,555.0,12.1685667037964,75.1672744750977,0.983907520771027,11.9985313415527,0.189888775348663,24.0,33.5287590026855,5.90078020095825,89.1520309448242,2.0,0.0,0.142857149243355,2261.37133789062,4.50094985961914,11.3947525024414,0.0,2515.92846679688,4.0,3.74773645401001,0.179058328270912,82.4867477416992,2003.64831542969,2.35550689697266,0.111111111938953,136.845077514648,0.636200249195099,0.0,0.0,0.0,-129.708618164062,57.0743522644043,4.76098585128784,-1.05545282363892,12.0,1.4594361782074,789.96142578125,3.79042077064514,-0.113694712519646,0.593032777309418,4.97729873657227,64.1363983154297,173.230072021484,1.23600375652313,0.779785692691803,0.230856388807297,0.0,287.387756347656,1.67999994754791,0.775280058383942,9.99852657318115,0.0,0.444444447755814,0.323284298181534,104.859176635742,16.0555555555556,144.249938964844,2.50939989089966,0.0,-239.30989074707,6.43786982248521,3.58538246154785,4.0,4.0,52.6,2.96296296296296,-25.7787628173828,1.29831159114838,0.0,4.0,0.0,0.800000011920929,0.691639840602875
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,9.09090900421143,-0.0483549349009991,0.0640907511115074,3.76437497138977,4.13265323638916,-0.0663744285702705,8.43767261505127,4.0,2.0,1.49750399589539,0.107996515929699,0.0383387245237827,0.176264584064484,0.0,1.6887115240097,4.25141477584839,2.5,0.0,2.0,0.0277777779847383,1.85322630405426,8.42163562774658,0.0194758679717779,2.0,0.325613260269165,0.0,0.0,46.2379989624023,0.0284601077437401,113.0,0.466365814208984,0.444766581058502,0.0,154.680130004883,0.391290724277496,-0.38659006357193,-0.794000029563904,0.0,-195.395278930664,1.0,0.0833333358168602,-34.6550559997559,0.16666667163372,0.131445854902267,0.462074905633926,0.365178495645523,4.0,2.0,11.3652772903442,13.8032665252686,0.0,0.319733500480652,0.0,0.617721617221832,0.0,0.181818181818182,0.524992704391479,0.780319333076477,50.0,2.0,142.09299659729,0.0612940154969692,0.874161958694458,0.0,42.9557,0.0,-0.3325,0.6910440325737,0.363379806280136,1.48726284503937,0.0,1.31037068367004,0.117851130664349,0.0,374.029998779297,2.18823194503784,15.9959192276001,6.40963268280029,12.9089260101318,0.0,272.875030517578,11.8303689956665,1.62847018241882,66.4800033569336,15.494553565979,0.95981514453888,160.0,6.06563568115234,15.0480194091797,0.396574229001999,11.8500003814697,0.305978894233704,22.0,24.1187229156494,3.40834450721741,9.32864665985107,0.0,0.0,0.0,705.799255371094,2.3430323600769,8.69619464874268,1.0,605.302551269531,5.0,1.50112199783325,0.172405213117599,101.135215759277,343.897613525391,0.832553684711456,0.0,127.756187438965,0.382278382778168,1.0,0.0,0.0,95.2666854858398,27.3960609436035,10.0352373123169,-0.48290228843689,7.0,0.497930467128754,511.133514404297,0.0,-0.0856469348073006,0.210006877779961,4.74380397796631,59.4562644958496,249.946807861328,0.540776789188385,0.674386739730835,0.0772735103964806,1.0,315.738220214844,2.00999999046326,0.262047737836838,24.8012084960938,0.0,0.428571432828903,0.0304290316998959,131.751907348633,9.09090909090909,62.5877456665039,-0.604300022125244,1.0,-79.0621948242188,4.13265306122449,6.09975242614746,2.0,2.0,68.1,2.5,-14.0223693847656,1.35044741630554,0.0,2.0,0.0,0.75,0.177816107869148
+InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,12.055401802063,-0.145065814256668,0.0509661659598351,0.259506464004517,5.76000022888184,-0.0858616009354591,12.7206878662109,9.0,0.0,1.52501964569092,0.105675525963306,0.0801350101828575,0.397613555192947,0.0,2.49691033363342,15.2205934524536,3.26326751708984,0.0,4.0,0.0839090570807457,3.47511506080627,15.0520544052124,-0.00727491872385144,1.0,0.0755940899252892,2.0,0.0,74.8595962524414,0.067183643579483,264.0,0.569417059421539,0.771231472492218,0.0,178.117614746094,0.882834792137146,-0.391415148973465,2.52900004386902,0.0,-218.053771972656,0.0,0.268728733062744,-22.1258506774902,0.0,0.273001730442047,0.459785461425781,2.66799545288086,2.0,0.0,19.1368980407715,43.3052978515625,0.0,0.163565203547478,0.0,0.651845276355743,0.0,0.210526315789474,0.554912328720093,0.797996997833252,88.0,0.0,212.162994384766,0.0405063517391682,0.584869921207428,0.0,67.113,0.0,3.1312,0.673540234565735,0.343808114528656,5.05791807174683,0.0,2.70160007476807,0.136082768440247,0.0,817.02001953125,4.51613330841064,15.9977884292603,7.01444530487061,18.5489387512207,0.0,472.930480957031,20.3283672332764,3.6579647064209,,23.3283672332764,2.20410180091858,533.0,9.50421237945557,24.1028366088867,1.59567737579346,11.9966831207275,0.302229881286621,31.0,37.3391036987305,5.82170724868774,21.3283672332764,0.0,0.0,0.333333343267441,1430.64184570312,4.12853097915649,10.1901960372925,2.0,1411.93298339844,10.0,2.63228487968445,0.0859557464718819,170.613632202148,1191.47009277344,1.72765398025513,0.0,208.867294311523,0.348154723644257,1.0,0.0,0.0,155.369537353516,79.0275650024414,10.6021099090576,-0.426215261220932,13.0,1.16826987266541,626.312866210938,0.0,-0.0432479381561279,0.582435548305511,4.78121376037598,42.8490943908691,333.487152099609,0.64832466840744,0.924405932426453,0.350567132234573,1.0,408.259063720703,2.89000010490417,0.332278817892075,20.7232437133789,0.0,0.444444447755814,0.0410666055977345,38.6742973327637,12.0554016620499,91.1258239746094,1.63339996337891,2.0,-111.557350158691,5.76,10.9138832092285,2.0,4.0,21.76,2.87970615243343,-11.31969165802,1.35850596427917,0.0,2.0,0.0,0.800000011920929,0.332214176654816
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,9.09090900421143,-0.00237060966901481,0.012115865945816,1.12982559204102,3.59999990463257,-0.00794222764670849,7.23224878311157,3.0,0.0,2.12630128860474,0.255158215761185,-0.027372021228075,0.320778638124466,0.0,2.02068448066711,1.65096366405487,2.21453285217285,0.0,1.0,0.0240562614053488,2.72215032577515,5.85380077362061,-0.0208770800381899,1.0,0.0428785793483257,0.0,0.0,12.6099996566772,0.0487034358084202,99.0,0.607304692268372,0.487679213285446,2.0,163.664245605469,0.521502315998077,-0.322605133056641,1.76499998569489,0.0,-118.901016235352,0.0,0.0680413842201233,-18.4908466339111,0.5,0.175366476178169,0.491458177566528,0.023870250210166,2.0,0.0,9.34165573120117,11.8190517425537,0.0,0.25032913684845,0.0,0.567564368247986,0.0,0.0909090909090909,0.521295189857483,0.412331849336624,52.0,0.0,144.088996887207,0.0352829918265343,0.525822341442108,0.0,44.4134,0.0,2.0086,0.971404492855072,0.105267271399498,2.3199508190155,0.0,1.65096366405487,0.333333343267441,0.0,251.039993286133,2.19468545913696,15.9959201812744,4.82467269897461,13.2689142227173,0.0,362.242492675781,12.439302444458,1.74405467510223,60.1599998474121,17.1033935546875,0.978095650672913,152.0,6.07311105728149,16.159294128418,0.336287319660187,11.8500003814697,0.415920585393906,19.0,21.4583435058594,3.11546421051025,10.0207262039185,0.0,0.0,0.0,703.052307128906,2.29800081253052,8.2379035949707,1.0,592.896484375,5.0,1.47363948822021,0.176108047366142,81.2979965209961,282.961791992188,0.74143785238266,0.0,59.0624694824219,0.432435631752014,0.0,1.14471423625946,0.0,51.1422805786133,20.0320873260498,5.0539402961731,-0.314161688089371,10.0,0.479971617460251,274.956573486328,1.5,-0.0488567389547825,0.19537553191185,3.59801554679871,31.8444290161133,214.806533813477,0.0876249521970749,0.957121431827545,0.0402412042021751,0.0,156.055557250977,1.78999996185303,0.33947429060936,13.3535814285278,0.0,0.5,0.0605351217091084,16.2282886505127,9.09090909090909,61.9421348571777,-0.154499992728233,0.0,-45.000560760498,3.6,6.74967956542969,3.0,1.0,71.84,2.21453287197232,-6.99824523925781,1.11802065372467,0.0,1.0,0.0,1.0,0.0742227435112
+InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,17.3553714752197,-0.528520226478577,0.0673374980688095,2.16173791885376,7.51300716400146,0.441799938678741,16.5135288238525,3.0,0.0,3.61860227584839,0.350211441516876,-0.365675359964371,0.254524946212769,0.0228217728435993,5.91107654571533,3.45315456390381,4.26035499572754,1.0,7.0,0.0758629590272903,6.66923236846924,7.79088926315308,0.293337136507034,4.0,0.128859505057335,3.0,1.0,92.7779998779297,0.125403538346291,366.0,4.10390710830688,5.87103366851807,1.0,210.470886230469,5.09421539306641,-0.322591662406921,3.35899996757507,0.078567422926426,-352.723876953125,0.0,0.313275456428528,-30.5400104522705,0.0,0.550597846508026,0.457757234573364,8.20249557495117,10.0,2.0,31.8441047668457,64.194450378418,0.721124768257141,0.258603155612946,1.0,0.654449462890625,1.0,0.318181818181818,0.502113401889801,1.09677851200104,106.0,0.0,352.695997238159,0.0344369187951088,0.773522734642029,1.0,90.838,0.0,4.8867,1.88998627662659,0.349119186401367,4.20310497283936,0.176776692271233,2.80396580696106,0.219821989536285,0.0,949.090026855469,6.02696800231934,34.9688529968262,11.1984443664551,50.0765380859375,1.0,530.601745605469,44.4209365844727,4.14009380340576,,62.4234161376953,3.02871799468994,959.0,14.8586015701294,55.4103469848633,1.9922411441803,11.8500003814697,0.191894248127937,36.0,47.0398941040039,10.9201641082764,56.2199554443359,0.0,0.0,0.721124768257141,2323.966796875,10.6649732589722,11.9983425140381,4.0,2239.22631835938,6.0,8.13221454620361,0.20893207192421,242.793502807617,1893.27038574219,6.14553833007812,0.16666667163372,406.892669677734,0.345550537109375,0.0,2.38558793067932,0.0,188.14680480957,133.046905517578,12.7757148742676,-0.579101085662842,10.0,3.69557547569275,1020.75915527344,1.01104032993317,-0.0501405037939548,2.51648759841919,4.913902759552,51.5151443481445,398.617706298828,1.11197972297668,0.871140480041504,1.58754360675812,0.0,668.035278320312,1.78999996185303,2.61967253684998,20.975133895874,0.335410207509995,0.454545468091965,0.0512124449014664,78.4868545532227,17.3553719008264,128.195419311523,2.86400008201599,3.0,-214.840087890625,7.51300728407908,1.73784792423248,5.0,7.0,120.8,4.2603550295858,-18.6015720367432,1.30898988246918,0.0,7.0,0.0,0.833333313465118,0.636767864227295
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,9.09090900421143,-0.215966641902924,0.00968602858483791,1.97656238079071,4.13265323638916,0.0962759256362915,9.09344005584717,4.0,1.0,1.49750399589539,0.292985409498215,-0.022533169016242,0.173818036913872,0.0,1.6887115240097,3.30192732810974,2.5,0.0,2.0,0.0277777779847383,1.85322630405426,7.06555128097534,-0.00159477663692087,2.0,0.327809184789658,1.0,0.0,43.3296012878418,0.0263114888221025,113.0,0.340111911296844,0.332247048616409,1.0,127.529983520508,0.298439592123032,-0.360448181629181,0.58899998664856,0.0,-139.095397949219,0.0,0.0833333358168602,-26.059871673584,0.16666667163372,0.131445854902267,0.437912195920944,0.430204808712006,4.0,0.0,11.6196556091309,12.5287866592407,0.577350258827209,0.362371951341629,0.0,0.66085147857666,0.0,0.181818181818182,0.54690957069397,0.72078263759613,50.0,1.0,144.08499622345,0.0597669295966625,0.926553547382355,0.0,39.4463,0.0,1.1788,0.6910440325737,0.105263635516167,1.58060395717621,0.0,1.31037068367004,0.117851130664349,0.0,251.029998779297,2.18823194503784,15.9969205856323,7.42475700378418,13.3234071731567,0.0,252.76383972168,12.3283681869507,1.62847018241882,46.5299987792969,16.1028366088867,0.95981514453888,160.0,6.07311105728149,15.3246440887451,0.396574229001999,11.8500003814697,0.330432623624802,19.0,21.8203449249268,3.1114706993103,9.66045951843262,1.0,0.0,0.0,627.177734375,2.03845572471619,8.27031898498535,0.0,531.515747070312,5.0,1.28840231895447,0.268591731786728,93.4433975219727,294.945861816406,0.715364038944244,0.0,101.917572021484,0.33914852142334,0.0,0.894427180290222,0.0,120.969932556152,22.655891418457,8.45095252990723,-0.369905143976212,10.0,0.431162893772125,410.131225585938,0.908560276031494,-0.0693026557564735,0.156356409192085,4.37141132354736,48.5340232849121,248.499908447266,0.0880793184041977,0.67219078540802,0.0575368292629719,0.0,271.035827636719,2.00999999046326,0.199535593390465,22.4741516113281,0.0,0.428571432828903,0.0138888889923692,123.266059875488,9.09090909090909,47.9550857543945,0.655900001525879,0.0,-52.304027557373,4.13265306122449,11.4241600036621,3.0,2.0,46.53,2.5,-9.79929065704346,1.09008538722992,0.0,3.0,0.0,0.75,0.335326611995697
+InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,20.0454540252686,-0.418965280056,0.184445604681969,0.122320771217346,9.33333301544189,0.287029683589935,14.3086671829224,4.0,1.0,3.07492995262146,0.295900702476501,-0.253193527460098,0.330022186040878,0.0,5.92168998718262,3.81983685493469,6.97887992858887,1.0,9.0,0.0277777779847383,6.69739866256714,7.22433853149414,0.173102453351021,4.0,0.0588103160262108,3.0,0.0,95.885597229004,0.0252291187644005,336.0,2.24464058876038,4.13768196105957,1.0,103.537811279297,3.68111062049866,-0.317920565605164,4.35500001907349,0.0,-188.985717773438,0.0,0.0833333358168602,-12.3514881134033,0.0,0.107038088142872,0.536232113838196,1.91462564468384,10.0,2.0,39.9429664611816,63.6042633056641,0.825481832027435,0.114149145781994,0.0,0.82209187746048,1.0,0.409090909090909,0.597928524017334,1.50054967403412,104.0,0.0,321.208995819092,0.0301461834460497,0.856311082839966,0.0,92.0302,1.0,4.5402,2.28172492980957,0.436419785022736,4.72217750549316,0.176776692271233,3.41702961921692,0.164266422390938,0.0,1654.06994628906,5.66686630249023,31.9720726013184,6.94731855392456,37.2360305786133,0.0,547.747497558594,36.5895004272461,3.40310454368591,98.6900024414062,47.2756652832031,2.4150538444519,1066.0,15.370587348938,47.2210273742676,1.39842414855957,11.8900003433228,0.174070820212364,46.0,53.2410316467285,9.9287166595459,54.7822265625,1.0,0.0,0.825481832027435,1835.68225097656,8.37661075592041,10.7660388946533,6.0,1875.07995605469,5.0,5.10747289657593,0.162064149975777,278.436950683594,1948.64868164062,4.45813608169556,1.52814209461212,508.226013183594,0.177908107638359,2.0,4.10280513763428,0.0,374.89794921875,164.494812011719,10.2103080749512,-0.324732482433319,14.0,1.91632831096649,1062.26599121094,5.73078727722168,-0.0212234519422054,1.23023462295532,4.95711231231689,29.8957691192627,478.435760498047,2.63917088508606,0.941189706325531,0.597000598907471,2.0,873.280212402344,2.33999991416931,1.75362348556519,17.5442810058594,0.136930644512177,0.5,0.0290384758263826,34.2260475158691,20.0454545454545,60.2562675476074,1.38370001316071,1.0,-109.98469543457,9.33333333333333,0.297440379858017,6.0,9.0,98.69,6.97887970615243,-7.18823957443237,1.57058036327362,0.0,6.0,0.0,1.0,0.571277439594269
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,15.0588235855103,-0.533352255821228,0.0602916330099106,0.628339648246765,6.25,0.569532632827759,16.8557529449463,0.0,0.0,3.73761868476868,0.346005856990814,-0.482667744159698,0.319793730974197,0.0,3.65201091766357,0.0,4.0,0.0,4.0,0.0125000001862645,5.61052131652832,0.0,0.33500662446022,5.0,0.0908274054527283,1.0,0.0,65.9386978149414,0.0356932729482651,209.0,1.23545789718628,0.925720572471619,1.0,234.050552368164,1.13728260993958,-0.291318774223328,0.416999995708466,0.0,-340.421142578125,0.0,0.0555555559694767,-16.8569011688232,0.0,0.182469829916954,0.387346774339676,0.43877375125885,6.0,0.0,29.151725769043,72.4216613769531,0.5,0.214935973286629,0.0,0.647725403308868,0.0,0.235294117647059,0.419604480266571,0.942101657390594,82.0,0.0,220.146995544434,0.0268955938518047,0.864050388336182,0.0,65.544,0.0,1.2198,1.66385459899902,0.422160893678665,5.39036417007446,0.0,4.61053943634033,0.63467675447464,0.0,953.059997558594,3.46146535873413,15.9959239959717,10.4491281509399,19.9888896942139,2.0,604.052490234375,19.6581287384033,2.94857883453369,,28.3454780578613,1.95408260822296,518.0,11.1053504943848,29.6509590148926,1.06658256053925,11.9934053421021,0.171136468648911,35.0,37.3662757873535,5.2428674697876,23.3493118286133,1.0,0.0,0.0,1356.84362792969,4.19599342346191,9.12314510345459,2.0,1355.66052246094,1.0,2.28188681602478,0.237855464220047,285.922058105469,1087.04895019531,1.06164133548737,2.81798768043518,415.867034912109,0.352274596691132,0.0,0.0,0.0,196.296951293945,146.517913818359,11.8723821640015,-0.512375295162201,11.0,0.74420577287674,966.351684570312,8.7578649520874,-0.0253716893494129,0.418345719575882,4.56618022918701,34.7262802124023,430.347503662109,1.01626086235046,0.909172594547272,0.165921494364738,0.0,625.930541992188,2.00999999046326,0.811649680137634,17.8693809509277,0.0,0.5,0.160712629556656,60.3455543518066,15.0588235294118,155.502731323242,0.662400007247925,0.0,-226.175155639648,6.25,1.17440974712372,6.0,4.0,58.56,4.0,-11.1996917724609,1.22911214828491,0.5,6.0,0.0,1.0,0.538541257381439
+InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,28.033332824707,-0.245461076498032,0.14097772538662,0.232923731207848,18.5599994659424,-0.271552234888077,22.0159511566162,0.0,3.0,2.53502583503723,0.26165434718132,0.193350970745087,0.2304358035326,0.0555555559694767,3.32755064964294,28.676248550415,13.9171600341797,0.0,20.0,0.0817654132843018,3.77308320999146,9.97117710113525,-0.0558077432215214,6.0,0.124511547386646,2.0,0.0,92.7425003051758,0.0768247172236443,1119.0,0.792209148406982,0.89466255903244,1.0,197.093109130859,0.784355700016022,-0.410305976867676,7.50799989700317,0.096225045621395,-584.616271972656,3.0,0.248005643486977,-32.9287719726562,1.18558597564697,0.302175432443619,0.545464515686035,36.4622764587402,23.0,18.0,55.077522277832,128.907409667969,2.21305155754089,0.221439868211746,0.0,0.766621112823486,0.0,0.666666666666667,0.483030915260315,2.27394652366638,130.0,3.0,384.257989883423,0.0340136811137199,0.86125922203064,0.0,118.2654,0.0,4.27260000000001,1.08861255645752,0.254664987325668,5.07326316833496,0.0,4.32963848114014,0.310875236988068,0.0,4906.06005859375,5.97578382492065,16.0008087158203,13.8389291763306,34.6468124389648,0.0,739.367370605469,32.6567344665527,3.97343325614929,,39.7595710754395,2.51323699951172,3915.0,19.1037082672119,40.8611717224121,1.58533012866974,11.996132850647,0.13060274720192,76.0,77.724479675293,12.3730545043945,34.5377655029297,1.0,0.0,0.25,1762.59350585938,8.80599689483643,8.3305311203003,3.0,1634.27465820312,0.0,5.9690318107605,0.0881723538041115,546.764770507812,1468.12524414062,3.95050001144409,0.0,1621.80993652344,0.233378902077675,20.0,2.33638644218445,16.0,450.333618164062,368.833679199219,24.2590255737305,-0.692246973514557,3.0,2.46282744407654,2505.00927734375,0.244005858898163,-0.0389911159873009,1.52827513217926,4.39956474304199,61.6539993286133,647.4267578125,3.1037585735321,0.875488460063934,0.962372779846191,4.0,1920.39294433594,3.44000005722046,0.434377789497375,28.7252292633057,0.0,0.5,0.0723477751016617,105.152473449707,28.0333333333333,166.44905090332,-6.03840017318726,18.0,-493.720062255859,18.56,0.509560286998749,6.0,20.0,96.22,13.9171597633136,-27.8090019226074,1.28316044807434,0.0,6.0,0.0,1.0,0.743053436279297
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,8.10000038146973,-0.136895745992661,0.0300519652664661,1.72391796112061,2.93877553939819,-0.0305178519338369,6.17434024810791,1.0,0.0,2.12537145614624,0.23879100382328,0.0779091194272041,0.379126578569412,0.0288675129413605,2.80400538444519,0.0,1.55017304420471,0.0,1.0,0.0706449747085571,2.82290863990784,1.41421353816986,-0.0146015724167228,2.0,0.0583142228424549,0.0,0.0,55.7243003845215,0.0652283281087875,75.0,0.681834280490875,0.65086829662323,2.0,100.810577392578,0.472391486167908,-0.293507546186447,0.834999978542328,0.096225045621395,-84.0315933227539,0.0,0.248005643486977,-13.4122714996338,0.5,0.318447262048721,0.49214893579483,0.0070728100836277,2.0,0.0,12.641655921936,9.6505126953125,0.0,0.193116098642349,0.0,0.687594294548035,0.0,0.1,0.475302547216415,0.57315057516098,48.0,0.0,134.073997497559,0.0398456417024136,0.837854206562042,0.0,36.767,0.0,1.1599,0.897568464279175,0.222220286726952,2.34085631370544,0.0,0.5,0.350732952356339,0.0,234.050003051758,2.34356737136841,15.9959201812744,3.64793276786804,12.6289024353027,0.0,303.873687744141,12.1040439605713,1.16404354572296,63.6399993896484,16.9895553588867,0.566452920436859,112.0,5.73548746109009,14.62965965271,0.111111111938953,11.993597984314,0.382344335317612,18.0,19.0383434295654,2.7536633014679,9.60148525238037,3.0,0.0,0.0,589.127807617188,1.97973811626434,8.0243616104126,1.0,414.143920898438,0.0,1.38297247886658,0.249167785048485,71.5989151000977,175.712432861328,0.65975022315979,0.333333343267441,59.681941986084,0.312405735254288,0.0,0.666666686534882,0.0,121.070037841797,17.4093265533447,4.14911079406738,-0.260408699512482,8.0,0.252809941768646,268.982238769531,2.14913988113403,-0.0415638014674187,0.0864295363426208,3.56071877479553,26.2701091766357,221.880615234375,0.185551062226295,0.941685795783997,0.0105409258976579,0.0,184.950637817383,1.46000003814697,0.306806236505508,12.8578367233276,0.0,0.400000005960464,0.0884900167584419,18.8174858093262,8.1,32.5306854248047,0.0841000005602837,0.0,-27.1162528991699,2.93877551020408,0.788267910480499,3.0,1.0,63.64,1.55017301038062,-4.32802200317383,1.18967175483704,0.0,2.0,0.0,0.666666686534882,0.240893259644508
+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%29,12.0714282989502,-0.254723221063614,0.182916045188904,0.0,4.67999982833862,0.146929457783699,7.88440370559692,0.0,1.0,3.13647961616516,0.303265899419785,-0.106204174458981,0.232407435774803,0.0,4.97374963760376,0.0,2.34319519996643,0.0,2.0,0.0215165745466948,6.69922828674316,1.76976454257965,0.000318187871016562,4.0,0.145100504159927,0.0,0.0,56.019401550293,0.0946034938097,142.0,2.21879625320435,2.41852307319641,1.0,141.074569702148,3.20628142356873,-0.364678919315338,1.00399994850159,0.0,-204.156112670898,0.0,0.0453609228134155,-25.9069747924805,0.25,0.207632824778557,0.502901256084442,0.0901800915598869,4.0,4.0,23.4725189208984,17.7378826141357,0.0,0.18850739300251,0.0,0.65261846780777,0.0,0.142857142857143,0.609769284725189,0.944437026977539,68.0,1.0,248.014995574951,0.0276097506284714,0.750127851963043,1.0,57.6008,1.0,1.9908,1.20311808586121,0.483459055423737,1.8323940038681,0.0,4.94145393371582,0.468478739261627,0.0,779.049987792969,3.69638276100159,78.9183349609375,4.6098256111145,59.5270042419434,1.0,347.181884765625,21.1477851867676,2.23277378082275,52.5699996948242,34.4887542724609,1.25990116596222,280.0,10.2831439971924,52.6884498596191,0.475017875432968,11.9886016845703,0.251945078372955,31.0,34.0294799804688,5.80563545227051,34.456485748291,1.0,0.0,0.0,1504.51257324219,4.720055103302,11.0551624298096,3.0,1525.52685546875,0.0,3.85517859458923,0.157146871089935,107.632476806641,1074.53637695312,1.92071497440338,0.598408460617065,155.760375976562,0.34738153219223,4.0,1.31037068367004,1.0,123.959289550781,37.8044357299805,4.55351161956787,-0.502713322639465,3.0,1.31177186965942,587.699951171875,4.97323322296143,-0.0637932419776917,0.671682357788086,5.59820222854614,37.1195259094238,265.033843994141,1.44218397140503,0.854899525642395,0.289488881826401,4.0,383.543823242188,1.89999997615814,0.86154294013977,11.2125520706177,0.0,0.428571432828903,0.310364365577698,58.9265327453613,12.0714285714286,57.2915687561035,-0.300300002098083,1.0,-82.9095153808594,4.68,4.07546234130859,3.0,2.0,55.12,2.34319526627219,-10.5210399627686,1.59612965583801,0.0,4.0,0.0,0.75,0.38096958398819
+InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,24.638671875,-0.28435018658638,0.0612171106040478,0.0482408925890923,9.86805534362793,-0.0436582155525684,54.5472640991211,9.0,0.0,6.02672100067139,0.270697295665741,0.150785148143768,0.0888389945030212,0.407229274511337,8.49162292480469,12.5511426925659,5.88000011444092,0.0,8.0,1.22729647159576,12.0387439727783,16.7375469207764,-0.242783635854721,3.0,0.0883293226361275,2.0,0.0,138.95979309082,2.62538146972656,736.0,13.1485500335693,14.1789312362671,1.0,620.950012207031,19.6157245635986,-0.310035556554794,6.21500015258789,0.440455734729767,-1297.298828125,0.0,1.27550840377808,-60.144588470459,0.0,1.82885372638702,0.408001095056534,27.2818183898926,6.0,2.0,31.3809337615967,395.662475585938,0.534522473812103,0.38745790719986,0.0,0.376956403255463,0.0,0.25,0.163685232400894,0.787543416023254,160.0,0.0,645.861989021301,0.020166140049696,0.914288103580475,4.0,130.392,0.0,7.46098,3.61310958862305,0.372800707817078,4.84592390060425,0.455341815948486,8.14021778106689,0.89193731546402,4.57377290725708,1731.07995605469,8.20736503601074,78.92138671875,46.3621139526367,205.715759277344,0.0,908.607177734375,56.4373474121094,6.45544815063477,59.3199996948242,206.635040283203,3.700514793396,2661.0,22.5333557128906,207.410308837891,2.50380349159241,11.9988307952881,0.148322567343712,49.0,67.0950698852539,12.4864091873169,100.689826965332,1.0,0.0,0.200000002980232,4120.80810546875,15.6332731246948,16.5639305114746,3.0,3906.07202148438,11.0,9.6961727142334,0.127829790115356,374.427276611328,3631.95825195312,5.17225170135498,0.5,782.259582519531,0.623043596744537,2.0,2.15254831314087,3.0,-245.260299682617,1200.42456054688,20.0308399200439,-1.30167281627655,13.0,4.03642845153809,2082.19580078125,3.86416602134705,-0.0603473745286465,1.77733945846558,4.6139087677002,80.2429656982422,375.689727783203,3.33922600746155,0.911670684814453,0.699114620685577,4.0,784.897033691406,3.0,8.88493728637695,20.0983772277832,2.35346102714539,0.466666668653488,4.09521913528442,88.0325164794922,24.638671875,618.863464355469,5.22319984436035,0.0,-1292.93957519531,9.86805555555556,2.00220370292664,4.0,8.0,59.32,5.50676378772112,-59.9424858093262,0.944487035274506,0.0,4.0,0.0,0.875,0.624286234378815
+InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,13.4320983886719,-0.253738969564438,0.101585358381271,0.62781298160553,6.25,0.141891732811928,10.2775239944458,3.0,1.0,1.95003366470337,,-0.153930246829987,0.22217670083046,0.0500000007450581,2.80908989906311,5.35114765167236,4.0,0.0,4.0,0.0818719118833542,3.54708576202393,7.33870029449463,0.237328395247459,4.0,0.0980167612433434,0.0,1.0,34.1375007629395,0.0861476957798004,273.0,0.730402410030365,0.86939126253128,2.0,265.747009277344,0.892299115657806,,2.48499989509583,0.117851130664349,-335.18359375,0.0,0.25,-32.9916534423828,0.5,0.297409504652023,0.389566987752914,0.0295152403414249,4.0,0.0,16.5680694580078,25.5101070404053,0.0,0.257178455591202,0.0,0.51353257894516,0.0,0.222222222222222,0.460720926523209,0.647712647914886,84.0,0.0,245.584995269775,0.0446206405758858,0.751439154148102,1.0,59.2281,1.0,0.5846,1.23438096046448,0.374461233615875,2.28342652320862,0.0,0.793700516223907,0.0833333358168602,0.0,512.080017089844,4.33270406723022,,6.95005178451538,28.0616321563721,1.0,492.734680175781,22.748140335083,3.32797622680664,,32.3524856567383,1.95979905128479,559.0,9.59261512756348,26.6171169281006,1.30622267723083,,0.205817252397537,27.0,31.7919292449951,5.33631658554077,23.5227012634277,2.0,0.0,0.0,1387.79858398438,3.87221574783325,,3.0,1162.41748046875,2.0,2.50796556472778,0.138632729649544,153.248901367188,957.51806640625,1.65632140636444,0.0,193.291030883789,0.486467391252518,0.0,0.0,0.0,14.7851610183716,52.3565673828125,13.3157348632812,-0.613575637340546,7.0,1.06995296478271,689.015563964844,0.0,-0.0603933893144131,0.524088442325592,,57.3669815063477,280.532196044922,1.04404592514038,0.901983261108398,0.290251314640045,0.0,353.831939697266,1.57000005245209,0.463307350873947,24.3753280639648,0.0,0.5,0.025000000372529,53.5445213317871,13.4320987654321,145.172073364258,-0.171800002455711,3.0,-183.10383605957,6.25,5.18285465240479,6.0,4.0,86.34,4.0,-18.0226535797119,1.22474920749664,0.721124768257141,4.0,1.0,1.0,0.336277455091476
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,13.4399995803833,0.0640422403812408,0.248164415359497,0.0,2.22222232818604,-0.113140396773815,6.76983499526978,0.0,0.0,17.9416656494141,0.226789236068726,-0.516125321388245,0.314198344945908,0.937809228897095,37.7298583984375,0.0,0.473372787237167,0.0,0.0,3.85983943939209,74.986930847168,0.0,0.098790593445301,0.0,0.0,0.0,11.0,88.0130996704102,12.4850835800171,218.0,21.6349868774414,46.4662895202637,0.0,454.835601806641,95.3409118652344,-0.189911141991615,5.97900009155273,0.875347077846527,-751.2509765625,0.0,3.41489005088806,-68.1726989746094,0.0,10.5035638809204,0.395551174879074,28.6899490356445,0.0,0.0,5.71320676803589,14.852972984314,0.0,0.0782279297709465,0.0,0.0277577023953199,0.0,0.0,0.414178043603897,0.045847337692976,164.0,0.0,510.092987060547,0.00104403891600668,0.681740701198578,11.0,92.452,0.0,5.8616,4.779700756073,0.375532031059265,2.12707090377808,0.716506361961365,0.0,5.76606512069702,5.41988611221313,256.109985351562,12.7873115539551,34.9789161682129,2.96273183822632,105.840286254883,0.0,467.821228027344,46.4691123962402,11.3360023498535,0.0,125.025894165039,8.92353630065918,612.0,17.550178527832,277.422973632812,6.01158380508423,11.9985313415527,0.097042717039585,22.0,42.2467918395996,9.85243892669678,257.476348876953,0.0,0.0,0.0,10761.94140625,13.0620403289795,17.1881408691406,0.0,11185.0244140625,0.0,15.9948968887329,0.136416077613831,6.07495927810669,5540.1494140625,14.6378126144409,0.0,10.0339975357056,0.972242295742035,2.0,0.0,0.0,-441.849945068359,32.2102699279785,0.228494912385941,-1.60585057735443,0.0,13.1021499633789,772.699340820312,0.0,-0.145723819732666,10.4271688461304,9.5758123397827,68.6611175537109,12.9856424331665,1.68003213405609,1.0,7.06581735610962,1.0,21.4483585357666,1.35000002384186,5.49936676025391,0.488423556089401,0.850397050380707,0.5,7.32742929458618,0.0,13.44,212.781753540039,5.35629987716675,0.0,-351.451171875,2.22222222222222,4.08767938613892,0.0,0.0,0.0,0.473372781065089,-31.892635345459,1.18526124954224,0.0,0.0,0.0,1.0,0.537679433822632
+InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,16.3718814849854,-0.52638852596283,0.0441632680594921,0.204729929566383,7.85204076766968,0.47345107793808,17.6331615447998,5.0,0.0,2.63327765464783,0.295584261417389,-0.378824293613434,0.171459153294563,0.0456435456871986,4.59542989730835,7.14792346954346,4.76470565795898,1.0,7.0,0.0735306888818741,4.79465436935425,5.09195375442505,0.213353931903839,6.0,0.0544047728180885,3.0,0.0,86.383903503418,0.0750136449933052,352.0,1.77220225334167,2.76216554641724,0.0,131.561538696289,2.30330276489258,-0.309645444154739,2.69199991226196,0.117851130664349,-251.071868896484,0.0,0.253436774015427,-15.1166133880615,0.0,0.244929805397987,0.447968780994415,5.56346559524536,9.0,2.0,35.9321403503418,54.9415397644043,0.0,0.338283181190491,0.0,0.787148594856262,1.0,0.333333333333333,0.488764703273773,1.50219333171844,98.0,0.0,297.190997123718,0.0410863868892193,0.935493528842926,0.0,79.75,2.0,3.5942,1.46423423290253,0.355726361274719,3.02336692810059,0.176776692271233,0.333333343267441,0.0833333358168602,0.0,1301.07995605469,5.5659065246582,31.9720726013184,13.8310565948486,35.1815376281738,1.0,584.4638671875,36.3778915405273,3.55050802230835,,46.0511436462402,2.33011746406555,876.0,13.3237657546997,41.8908805847168,1.62145793437958,11.8500003814697,0.161730065941811,40.0,46.6918601989746,9.11863040924072,42.8579940795898,0.0,0.0,1.5,1661.89782714844,6.98641395568848,9.58483791351318,4.0,1510.95178222656,6.0,5.09321546554565,0.154849767684937,300.719482421875,1443.50720214844,3.88431334495544,0.16666667163372,573.892639160156,0.212851405143738,0.0,2.46817970275879,0.0,354.967926025391,105.138687133789,15.6964979171753,-0.406205356121063,8.0,1.76038193702698,1179.56408691406,0.63245552778244,-0.0244569387286901,1.07954955101013,4.98002481460571,40.5117378234863,486.529449462891,0.778738021850586,0.94559520483017,0.621914625167847,1.0,928.4921875,1.89999997615814,1.1253889799118,25.3951244354248,0.111803397536278,0.454545468091965,0.0263523142784834,33.6271018981934,16.3718820861678,81.3170013427734,2.35870003700256,3.0,-155.185256958008,7.85204081632653,1.51533734798431,6.0,7.0,100.3,4.76470588235294,-9.34344291687012,1.29245984554291,0.5,7.0,0.0,0.833333313465118,0.564009070396423
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,12.0714282989502,-0.0217668302357197,3.42904193928462e-09,7.31585836410522,4.67999982833862,-0.0224696286022663,6.93033599853516,0.0,0.0,3.33378648757935,0.162714838981628,-0.168950691819191,0.420409321784973,0.0,5.4429349899292,0.25,2.02040815353394,0.0,0.0,0.015625,7.34114503860474,5.24148273468018,0.0194336883723736,2.0,0.233393803238869,0.0,4.0,59.7775993347168,0.0864933356642723,132.0,1.95765221118927,2.62753510475159,0.0,341.157989501953,3.17249298095703,-0.257101595401764,2.40599989891052,0.0,-347.661346435547,0.0,0.0370370373129845,-57.434928894043,0.0,0.200526431202888,0.482937335968018,6.53518104553223,2.0,0.0,3.0,11.7031383514404,0.0,0.184693023562431,0.0,0.274622112512589,0.0,0.0,0.480318069458008,0.279857128858566,68.0,0.0,265.913993835449,0.0401128008961678,0.572879195213318,4.0,55.912,0.0,4.04356,1.04196584224701,0.290810257196426,2.91357779502869,0.0,9.1254653930664,0.536491930484772,0.0,14.0600004196167,4.02093982696533,34.9720077514648,4.01675844192505,45.5709915161133,0.0,360.548370361328,22.1393203735352,2.23224329948425,47.5800018310547,35.9462699890137,1.30823826789856,272.0,9.4300012588501,64.5110931396484,0.438459068536758,11.9985437393188,0.25131094455719,14.0,25.0,4.71500062942505,65.2825164794922,0.0,0.0,0.0,1739.90417480469,3.74139356613159,11.1184196472168,0.0,1806.13317871094,4.0,3.1923041343689,0.15365169942379,60.746036529541,1119.21826171875,1.89992594718933,0.0,61.9040184020996,0.725377857685089,0.0,0.0,0.0,-211.99836730957,18.6334743499756,8.87289714813232,-0.739205539226532,10.0,0.88941341638565,479.283111572266,0.0,-0.122119456529617,0.434356480836868,4.90178108215332,76.3006820678711,129.159606933594,2.37644126599434e-08,0.766606211662292,0.11242251843214,0.0,131.621734619141,1.67999994754791,0.691946685314178,18.8657550811768,0.0,0.333333343267441,0.302450954914093,109.76921081543,12.0714285714286,160.452606201172,2.55640006065369,0.0,-163.511260986328,4.68,13.6783752441406,2.0,0.0,47.58,2.02040816326531,-27.0126571655273,1.25406563282013,0.0,2.0,0.0,0.5,0.327585756778717
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,14.0,-0.211660414934158,0.092110700905323,1.9779566526413,6.47750854492188,0.0710713490843773,10.3305854797363,0.0,1.0,2.35468101501465,0.303554266691208,0.0193056203424931,0.387658536434174,0.0,2.44177794456482,0.0,6.1875,0.0,5.0,0.0,2.54156088829041,1.0,0.00876501575112343,2.0,0.176285982131958,1.0,0.0,59.0262985229492,0.0,159.0,1.29109275341034,1.64220476150513,0.0,104.11181640625,1.80019319057465,-0.324172109365463,2.37199997901917,0.0,-125.603904724121,1.0,0.0,-19.3635597229004,0.0,0.0,0.441335797309875,4.73889350891113,14.0,4.0,25.1937255859375,30.4473094940186,0.5,0.140173077583313,1.0,0.761947333812714,0.0,0.384615384615385,0.543658435344696,0.919238269329071,60.0,1.0,200.177997589111,0.0410857237875462,0.803482115268707,0.0,62.3448,0.0,2.3119,1.7990380525589,0.416649729013443,4.00473976135254,0.288675129413605,0.333333343267441,0.433012694120407,1.0,779.049987792969,2.04865097999573,31.9720726013184,5.37428855895996,22.3966674804688,0.0,360.249572753906,18.0557765960693,1.37197804450989,79.4800033569336,21.3818340301514,0.794627845287323,332.0,10.1817407608032,22.5236263275146,0.377961158752441,11.8900003433228,0.268659442663193,32.0,34.546272277832,5.69905614852905,23.3926792144775,0.0,0.0,0.0,1037.52941894531,4.68448734283447,10.4886026382446,4.0,945.833984375,1.0,2.13768196105957,0.251579195261002,145.740081787109,783.345153808594,1.41240847110748,2.27070951461792,175.825607299805,0.238052636384964,0.0,1.57347917556763,3.0,229.124252319336,61.2579116821289,7.85859632492065,-0.287194490432739,6.0,0.90626209974289,527.630798339844,2.98176050186157,-0.0442749597132206,0.160761013627052,4.60342073440552,37.3323135375977,333.236053466797,0.951557457447052,0.823714017868042,0.0836516320705414,0.0,402.026885986328,1.89999997615814,1.36988174915314,17.9687538146973,0.25,0.5,0.237170830368996,77.0982971191406,14.0,45.5330810546875,2.17689990997314,1.0,-54.9326019287109,6.47750865051903,6.13619518280029,5.0,5.0,79.48,6.1875,-8.46861171722412,1.40164399147034,0.333333343267441,5.0,2.0,1.0,0.290184408426285
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,16.84375,-0.158580452203751,0.207402870059013,2.08808207511902,7.2664361000061,0.000962500867899507,12.4836902618408,8.0,0.0,3.96077990531921,0.124706842005253,0.0097903711721301,0.318232655525208,0.0559016987681389,5.99977159500122,14.3924131393433,3.92561984062195,0.0,4.0,0.0950840264558792,8.01576519012451,14.4207906723022,0.0326140969991684,3.0,0.208374783396721,0.0,0.0,88.7582015991211,0.163624063134193,357.0,5.42511558532715,7.63005495071411,0.0,189.361328125,8.89351177215576,-0.289434015750885,1.61099994182587,0.144337564706802,-305.111419677734,0.0,0.268728733062744,-28.8495330810547,0.0,0.301031023263931,0.530252993106842,9.48024082183838,3.0,0.0,39.6369323730469,49.1441841125488,0.0,0.105773359537125,0.0,0.673878133296967,0.0,0.166666666666667,0.409339964389801,1.08579671382904,116.0,0.0,300.278993606567,0.0480400212109089,0.721796274185181,2.0,77.7782,2.0,2.2549,1.76291561126709,0.456835985183716,3.97271776199341,0.117851130664349,1.53261888027191,0.488641947507858,0.0,1387.06005859375,6.34225368499756,27.9769287109375,5.92181873321533,30.5519638061523,1.0,459.653961181641,31.7079105377197,4.76872539520264,,44.6260566711426,3.454585313797,1003.0,13.4432649612427,44.4106216430664,2.15388417243958,11.8500003814697,0.179565355181694,41.0,50.6230659484863,9.9980812072754,40.0688934326172,0.0,0.0,0.0,2227.5654296875,9.92198753356934,11.7409429550171,0.0,2220.77465820312,12.0,8.42952251434326,0.0885452032089233,227.197784423828,2091.03491210938,6.38297939300537,0.0,366.075988769531,0.326121866703033,0.0,3.1865541934967,0.0,201.923248291016,122.53955078125,16.1966781616211,-0.525468945503235,6.0,4.49433612823486,935.574829101562,1.26491105556488,-0.0496852435171604,3.16883969306946,4.07035732269287,56.7437744140625,391.284576416016,2.58915305137634,0.791625201702118,1.84673511981964,0.0,630.46337890625,2.55999994277954,2.43861675262451,27.8942432403564,0.265165030956268,0.5,0.780330061912537,120.991958618164,16.84375,109.951881408691,3.0789999961853,3.0,-177.161682128906,7.26643598615917,2.46450448036194,3.0,4.0,30.71,3.92561983471074,-16.7513637542725,1.39642894268036,0.5,3.0,0.0,1.0,0.293895304203033
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,13.0050001144409,-0.0140093760564923,0.186542183160782,0.0,3.17896270751953,-0.11138341575861,7.07440614700317,0.0,0.0,9.36445236206055,0.260149985551834,-0.0686454325914383,0.282347828149796,0.151484087109566,16.4300899505615,0.0,0.998959422111511,0.0,0.0,0.810432255268097,27.4662532806396,3.14734530448914,-0.0426623672246933,0.0,0.0,0.0,8.0,78.1775970458984,2.47151970863342,192.0,10.2446041107178,17.654426574707,0.0,414.959869384766,29.7396392822266,-0.16848136484623,4.35500001907349,0.161900758743286,-497.963562011719,0.0,0.829890787601471,-60.9731941223145,0.0,2.45943522453308,0.427485108375549,17.9996547698975,0.0,0.0,9.9192419052124,15.09934425354,0.0,0.148332506418228,0.0,0.224566772580147,0.0,0.0,0.505269408226013,0.269486457109451,114.0,0.0,403.733989715576,0.0123454835265875,0.660622954368591,8.0,81.216,0.0,5.6828,2.80291223526001,0.413720071315765,1.99744307994843,0.291666656732559,7.24288654327393,2.54480147361755,9.23172378540039,370.079986572266,7.34281063079834,34.9759330749512,3.7572877407074,79.7020263671875,0.0,535.132995605469,35.613899230957,5.83734703063965,0.0,79.8440246582031,4.10719728469849,459.0,14.5876550674438,159.398941040039,2.28477692604065,11.9985313415527,0.13970097899437,24.0,39.0407562255859,8.35483455657959,124.881561279297,0.0,0.0,0.0,5767.56982421875,9.29447555541992,15.8327598571777,0.0,5729.45654296875,2.0,9.79196166992188,0.191200703382492,64.3085784912109,3299.20776367188,7.46047782897949,0.0,77.1721115112305,0.775433242321014,4.0,0.0,0.0,-294.786804199219,32.0778694152832,3.53534269332886,-0.930541753768921,2.0,5.9508228302002,642.174621582031,0.0,-0.113940268754959,4.23353624343872,7.26024341583252,67.5796661376953,120.17308807373,1.31967508792877,1.0,2.29388308525085,4.0,144.211090087891,1.67999994754791,2.99182367324829,6.60647535324097,0.324377715587616,0.333333343267441,2.90385413169861,0.0,13.005,222.058715820312,4.24259996414185,1.0,-266.476715087891,3.17896274653031,7.75243949890137,0.0,0.0,0.0,0.998959417273673,-32.6287651062012,1.34647452831268,0.0,0.0,0.0,0.5,0.342368513345718
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,12.4567470550537,-0.261816471815109,0.0388068817555904,0.0,4.34911251068115,0.110318750143051,10.1465578079224,4.0,0.0,3.06982517242432,0.356705754995346,0.0260087978094816,0.195048838853836,0.0279508493840694,5.29395484924316,3.96540641784668,2.48828125,0.0,2.0,0.117107070982456,8.15641498565674,6.87156677246094,-0.228164657950401,3.0,0.194820448756218,0.0,3.0,69.4048004150391,0.171335071325302,183.0,1.9916273355484,2.9832911491394,2.0,302.108703613281,3.666170835495,-0.274255514144897,2.41400003433228,0.0641500279307365,-359.493286132812,0.0,0.347716152667999,-38.8861351013184,0.25,0.615596115589142,0.470944821834564,15.5511922836304,5.0,0.0,11.8088283538818,19.2250099182129,0.0,0.324608206748962,1.0,0.360260337591171,0.0,0.117647058823529,0.499948978424072,0.428690612316132,86.0,0.0,292.5299949646,0.0300567857921124,0.824535429477692,3.0,62.6032,0.0,3.1964,2.35380864143372,0.303210645914078,1.97907423973083,0.353553384542465,4.24264049530029,0.36982524394989,1.15470051765442,201.070007324219,4.68657207489014,34.9710578918457,7.77372694015503,47.1749382019043,1.0,380.235534667969,27.6350154876709,3.92355966567993,62.6800003051758,75.3890151977539,2.06961703300476,405.0,10.6995363235474,42.1041107177734,1.42892241477966,11.9985370635986,0.229636758565903,20.0,30.6511726379395,6.04374742507935,39.1493873596191,2.0,0.0,0.0,2272.47412109375,7.10094261169434,13.2208757400513,0.0,1974.83276367188,4.0,3.29388976097107,0.277622014284134,80.3408355712891,1635.98510742188,2.54415130615234,0.0,95.6013259887695,0.639739692211151,0.0,0.0,0.0,-131.98046875,35.4294204711914,6.7028956413269,-0.761256158351898,11.0,1.84061539173126,561.936828613281,0.0,-0.0823445394635201,0.98825889825821,5.88453102111816,53.0800590515137,170.128234863281,0.39375627040863,0.805179536342621,0.641666293144226,0.0,202.443542480469,1.67999994754791,3.46349477767944,14.1939249038696,0.892755091190338,0.428571432828903,0.103087343275547,92.0014114379883,12.4567474048443,142.666885375977,3.94350004196167,0.0,-169.766006469727,4.3491124260355,7.38996744155884,4.0,2.0,62.68,2.48828125,-18.3634700775146,1.27410447597504,0.0,4.0,0.0,0.75,0.436678647994995
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,5.14285707473755,-0.0240863692015409,0.147695854306221,9.5947027206421,2.34375,-0.0319590643048286,4.19422149658203,0.0,0.0,0.40824830532074,0.132702961564064,-0.00359773938544095,0.422538667917252,0.0,0.433012694120407,6.08364343643188,1.5,0.0,0.0,0.0883883461356163,0.40824830532074,3.04182171821594,-0.000287080794805661,1.0,0.151026740670204,0.0,0.0,23.17919921875,0.0360843911767006,45.0,0.144337564706802,0.153093114495277,1.0,57.0402870178223,0.144337564706802,-0.299189269542694,0.9200000166893,0.0,-25.3441028594971,0.0,0.102062076330185,-15.4077596664429,0.0,0.102062076330185,0.443253010511398,1.11978721618652,0.0,0.0,11.8900699615479,5.40893316268921,0.0,0.0723241195082664,0.0,0.829197466373444,0.0,0.0,0.535813808441162,0.368428498506546,30.0,0.0,88.0649976730347,0.0331833213567734,0.321160882711411,0.0,28.092,0.0,1.5196,0.288675129413605,0.336971551179886,1.77222084999084,0.0,0.0,0.0,0.0,247.009994506836,1.30671286582947,15.9949159622192,1.80253171920776,7.77446889877319,0.0,283.518493652344,7.33209180831909,0.901047587394714,17.0699996948242,8.66418361663818,0.20412415266037,42.0,4.44378232955933,5.66418409347534,0.0,11.8999996185303,0.673323392868042,17.0,18.0299301147461,2.91123104095459,1.33209192752838,0.0,0.0,0.0,321.069000244141,2.09933519363403,6.78235864639282,0.0,188.0625,1.0,1.4112309217453,0.298523545265198,92.4767837524414,27.6939754486084,0.946114242076874,0.0,41.089225769043,0.170802533626556,5.0,0.0,3.0,219.873992919922,11.5820388793945,3.70079135894775,-0.075890876352787,2.0,0.632392168045044,148.382476806641,0.0,-0.0461372919380665,0.0721687823534012,4.1998724937439,26.48948097229,276.914276123047,0.619469106197357,0.848973274230957,0.0,0.0,123.038375854492,2.00999999046326,0.102062076330185,11.0817213058472,0.0,0.25,0.0,50.4360694885254,5.14285714285714,19.048864364624,-1.05820000171661,5.0,-8.46377944946289,2.34375,33.9597854614258,1.0,0.0,17.07,1.5,-5.14549160003662,1.31603837013245,0.0,1.0,0.0,0.333333343267441,0.119860500097275
+InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,16.84375,-0.172481164336205,0.127276286482811,2.08292055130005,7.2664361000061,0.098351038992405,12.074800491333,11.0,1.0,4.19486522674561,0.145745158195496,-0.173962950706482,0.39140972495079,0.0,7.2463264465332,14.0052347183228,3.44047069549561,0.0,3.0,0.0748005658388138,10.7125568389893,18.0313930511475,0.163497358560562,3.0,0.234196230769157,0.0,1.0,92.4567031860352,0.0793963372707367,333.0,1.61544716358185,2.35777282714844,0.0,254.654632568359,2.92925190925598,-0.375482827425003,0.189999997615814,0.0,-401.113220214844,1.0,0.268728733062744,-39.2105369567871,0.0,0.301031023263931,0.37683641910553,0.185244157910347,2.0,0.0,17.3814830780029,43.6626815795898,0.0,0.110985495150089,0.0,0.553475320339203,0.0,0.125,0.421279907226562,0.871793568134308,116.0,1.0,302.650992393494,0.0455580353736877,0.708343803882599,2.0,81.9848,0.0,3.5533,1.52712869644165,0.500625193119049,4.72619438171387,0.096225045621395,3.5395290851593,0.688258171081543,3.29876971244812,834.049987792969,6.78583812713623,34.9693794250488,5.81177091598511,32.7092437744141,0.0,436.740661621094,27.5303554534912,5.46850252151489,,40.7556800842285,3.35092282295227,942.0,12.2043514251709,47.6760749816895,2.2491466999054,11.9985122680664,0.238341644406319,34.0,43.660514831543,6.98839902877808,50.4690246582031,2.0,0.0,0.0,2764.69384765625,5.23150253295898,12.8676309585571,0.0,3048.32055664062,10.0,3.83358073234558,0.134508371353149,180.015777587891,2821.05224609375,2.68179655075073,0.0,283.547576904297,0.446524649858475,0.0,0.0,0.0,60.9943656921387,97.9506072998047,14.8175802230835,-0.703332722187042,6.0,1.79920256137848,898.300231933594,0.0,-0.06875379383564,0.89597338438034,4.13981103897095,65.1924514770508,315.648986816406,1.53683590888977,0.765803754329681,0.503219425678253,0.0,497.187042236328,2.77999997138977,0.695698022842407,25.9819145202637,0.0279508493840694,0.444444447755814,0.213764876127243,133.562957763672,16.84375,145.23046875,0.430400013923645,0.0,-228.756317138672,7.26643598615917,3.40742516517639,3.0,3.0,46.01,3.44047080126754,-22.3619136810303,1.29874157905579,0.5,3.0,0.0,0.800000011920929,0.331310391426086
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,19.3263893127441,-0.374109864234924,0.0509704500436783,0.234045073390007,9.474609375,0.164148956537247,17.6165657043457,2.0,0.0,3.31335735321045,0.282627373933792,-0.0434444472193718,0.306146830320358,0.0527046285569668,5.36084032058716,8.35640335083008,5.5,0.0,8.0,0.0471856482326984,6.31974506378174,10.7220325469971,-0.139303356409073,4.0,0.102658115327358,1.0,3.0,95.2766036987305,0.101916909217834,455.0,1.40104818344116,2.21787714958191,1.0,331.737518310547,2.13566446304321,-0.34013107419014,3.51600003242493,0.144337564706802,-604.537109375,0.0,0.138888895511627,-45.6400680541992,0.0,0.337396234273911,0.463960975408554,0.00808200985193253,9.0,3.0,28.4317264556885,76.0927658081055,0.200000002980232,0.232162043452263,0.0,0.531563997268677,0.0,0.333333333333333,0.46270489692688,0.968688130378723,112.0,0.0,360.542991638184,0.028325917199254,0.845750093460083,3.0,91.852,1.0,4.6024,1.42194581031799,0.372081428766251,5.39325523376465,0.0,3.51675915718079,0.38490018248558,0.0,1258.07995605469,6.36976718902588,34.9708557128906,11.325385093689,48.767162322998,2.0,635.480590820312,32.1809692382812,3.77246165275574,,47.1983489990234,2.5493061542511,1313.0,14.9575386047363,53.1175231933594,1.39521718025208,11.9943437576294,0.186596125364304,41.0,49.8462753295898,8.38922882080078,67.4676971435547,2.0,0.0,0.0,2299.2158203125,6.21524238586426,10.311279296875,4.0,2208.0,6.0,3.99408674240112,0.155044466257095,266.590240478516,1933.97277832031,3.08331823348999,0.0,485.816925048828,0.468435972929001,1.0,1.98316872119904,1.0,44.7060813903809,148.555160522461,14.2060279846191,-0.853647649288177,7.0,1.4424055814743,1290.54370117188,0.705183923244476,-0.0644468888640404,0.88371878862381,5.41909551620483,65.6999435424805,376.443603515625,0.897924244403839,0.897341907024384,0.386247873306274,0.0,686.006652832031,2.23000001907349,0.81125545501709,20.0598793029785,0.0,0.5,0.103894390165806,72.7005386352539,19.3263888888889,234.930236816406,0.0899000018835068,5.0,-428.121765136719,9.474609375,1.58889973163605,4.0,8.0,47.36,5.5,-32.3214340209961,1.29874730110168,0.0,5.0,0.0,1.0,0.550151169300079
+InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,24.638671875,-0.572204411029816,0.132478386163712,0.453414499759674,12.8888893127441,0.297173351049423,22.4421844482422,10.0,0.0,3.66347503662109,0.321696668863297,-0.53482460975647,0.197211250662804,0.0,6.07922649383545,12.8536071777344,6.99768590927124,0.0,8.0,0.0722222253680229,8.35843467712402,22.1577701568604,0.445042312145233,6.0,0.214394852519035,4.0,0.0,116.773002624512,0.0640665143728256,698.0,1.00851500034332,1.31220436096191,1.0,255.776733398438,1.41808581352234,-0.422546237707138,1.44400000572205,0.0,-660.775451660156,0.0,0.25,-46.1305503845215,0.0,0.34274035692215,0.382087528705597,0.757422089576721,8.0,3.0,30.506519317627,124.462699890137,0.918299555778503,0.252732783555984,0.0,0.656558334827423,0.0,0.25,0.513033390045166,1.69615745544434,148.0,0.0,386.257990837097,0.0462744832038879,0.839248418807983,0.0,106.781,0.0,4.09318,1.41611611843109,0.390548646450043,4.42585134506226,0.0,7.73351860046387,0.303155303001404,0.0,1531.07995605469,8.46829319000244,15.9989500045776,15.0432291030884,34.9523086547852,0.0,585.076110839844,35.8197555541992,6.86257982254028,103.559997558594,47.7287712097168,4.33945369720459,2630.0,16.233736038208,52.6426734924316,2.97925233840942,11.9528999328613,0.137586772441864,47.0,57.3654823303223,8.73488807678223,54.3018379211426,4.0,0.288675129413605,1.0626585483551,2689.95288085938,5.7615385055542,10.6110820770264,0.0,2845.96215820312,11.0,3.87170839309692,0.114425502717495,364.157623291016,2675.41528320312,2.53530478477478,0.16666667163372,940.767395019531,0.343441665172577,0.0,2.92087054252625,0.0,233.192291259766,344.851470947266,25.6659679412842,-0.887249708175659,28.0,1.62496542930603,1923.98156738281,2.72532725334167,-0.0619413405656815,0.768447875976562,4.3566837310791,80.5932769775391,488.969024658203,2.97310423851013,0.785605132579803,0.406992077827454,0.0,1263.20617675781,3.0,0.481433391571045,34.4627227783203,0.0,0.5,0.0668821558356285,159.669662475586,24.638671875,190.488632202148,0.870299994945526,0.0,-492.109710693359,12.8888888888889,1.68487548828125,8.0,8.0,103.56,6.99768595041322,-34.3555335998535,1.28566956520081,0.5,8.0,0.0,1.0,0.930115342140198
+InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,17.3553714752197,-0.148392304778099,0.1070611551404,1.15794157981873,7.05078125,-0.0119691276922822,13.501784324646,3.0,1.0,4.34382247924805,0.0965669378638268,0.024682080373168,0.288355767726898,0.0559016987681389,5.48592615127563,4.30137777328491,4.48753452301025,0.0,4.0,0.0520071126520634,7.53024482727051,11.1031303405762,-0.00077779171988368,4.0,0.082891158759594,0.0,2.0,91.869499206543,0.100718222558498,318.0,2.17145109176636,2.46755790710449,0.0,231.274749755859,2.84357643127441,-0.386296063661575,2.9449999332428,0.144337564706802,-389.080047607422,1.0,0.151374712586403,-33.5299949645996,0.0,0.291233360767365,0.501175701618195,4.81846380233765,8.0,5.0,25.7773475646973,49.2084922790527,0.0,0.203437298536301,0.0,0.651537477970123,0.0,0.181818181818182,0.497772336006165,1.09609997272491,108.0,1.0,309.090992927551,0.0369510836899281,0.876881659030914,2.0,86.1128,2.0,3.99,2.52648544311523,0.398433208465576,3.89331746101379,0.288675129413605,3.87917613983154,0.753933906555176,1.62008726596832,1429.06005859375,5.26042699813843,34.969856262207,8.16295051574707,38.2799415588379,1.0,608.685607910156,27.4264812469482,3.72408008575439,,42.0220375061035,2.64755797386169,897.0,13.9631786346436,42.4714469909668,1.60076749324799,11.9943437576294,0.229582443833351,42.0,48.8646545410156,7.60892820358276,45.2812843322754,0.0,0.0,0.0,2571.75561523438,7.01827144622803,11.6152286529541,3.0,2449.53588867188,7.0,3.90527963638306,0.125223264098167,287.001251220703,2300.33618164062,2.54655718803406,1.5,482.830291748047,0.348462492227554,1.0,3.14304852485657,3.0,201.15104675293,108.650184631348,16.2768936157227,-0.586228311061859,10.0,1.54092633724213,1116.56213378906,3.50282764434814,-0.0505197644233704,0.964818298816681,6.35039091110229,58.0544509887695,432.425811767578,1.445516705513,0.917108833789825,0.519043564796448,1.0,727.482116699219,2.45000004768372,2.02014660835266,24.5244560241699,0.288675129413605,0.444444447755814,0.291222631931305,55.0149078369141,17.3553719008264,153.497177124023,2.19510006904602,2.0,-258.232635498047,7.05078125,2.97490262985229,3.0,4.0,50.94,4.48753462603878,-22.2538757324219,1.39738118648529,0.5,4.0,0.0,0.800000011920929,0.286580473184586
+InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,11.0769233703613,-0.145025447010994,0.0314478799700737,0.563186466693878,4.02216053009033,-0.121415629982948,7.18092107772827,0.0,1.0,3.29137468338013,0.380461096763611,0.113941840827465,0.333570212125778,0.0,4.43351984024048,0.0,2.08333325386047,0.0,1.0,0.0139754246920347,6.28542757034302,0.0,-0.100691109895706,4.0,0.348442822694778,0.0,3.0,52.5013008117676,0.0625963509082794,119.0,1.38045263290405,1.5317987203598,1.0,287.660888671875,1.82233166694641,-0.327703267335892,-1.02900004386902,0.0,-420.130065917969,0.0,0.0453609228134155,-52.2558937072754,0.5,0.207632824778557,0.366122215986252,0.096100002527237,2.0,0.0,6.15762090682983,12.4928026199341,0.0,0.226236432790756,0.0,0.255934149026871,0.0,0.0769230769230769,0.548442661762238,0.373793005943298,64.0,1.0,238.436994552612,0.0382101833820343,0.517884075641632,3.0,48.6964,0.0,0.9875,1.28246867656708,0.18786832690239,2.39534139633179,0.0,8.09800910949707,0.572955191135406,0.0,100.069999694824,3.12483382225037,34.9708557128906,4.55975484848022,38.4071731567383,0.0,251.896408081055,20.017951965332,2.13841938972473,,33.4705390930176,1.10502922534943,226.0,8.28170585632324,50.5102043151855,0.431824386119843,11.9886980056763,0.223513722419739,16.0,22.9043788909912,4.11445999145508,40.6804885864258,2.0,0.25,0.0,1338.45849609375,3.21195435523987,10.2513656616211,0.0,1299.90417480469,4.0,2.40994381904602,0.213192000985146,38.2531394958496,763.328063964844,1.26207494735718,0.0,55.8688888549805,0.744065880775452,0.0,0.0,0.0,-188.71501159668,22.1402187347412,5.7110767364502,-1.08671164512634,10.0,0.694724321365356,564.640991210938,0.0,-0.135165497660637,0.287960469722748,4.4381947517395,67.028205871582,98.9458694458008,0.225824758410454,0.651557147502899,0.0782040655612946,0.0,144.51091003418,1.35000002384186,0.58396053314209,14.7723150253296,0.0,0.333333343267441,0.19560481607914,134.710342407227,11.0769230769231,111.211639404297,0.310000002384186,0.0,-162.42512512207,4.02216066481994,8.03952217102051,3.0,1.0,79.04,2.08333333333333,-20.2024803161621,1.10243320465088,0.0,4.0,0.0,0.5,0.413994669914246
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,12.4567470550537,-0.228622242808342,0.184555381536484,0.0,4.34911251068115,0.0984530672430992,8.19285774230957,0.0,0.0,3.06982517242432,0.356682658195496,-0.0228299684822559,0.23668085038662,0.0372678004205227,5.29395484924316,3.96540641784668,2.48828125,0.0,2.0,0.184332758188248,8.15641498565674,6.87156677246094,-0.199142158031464,3.0,0.173745468258858,0.0,3.0,68.1818008422852,0.278502225875854,183.0,2.3341372013092,3.6075336933136,2.0,247.001556396484,4.68471479415894,-0.27961865067482,2.26799988746643,0.0641500279307365,-298.643798828125,0.0,0.347716152667999,-34.6235771179199,0.25,0.615596115589142,0.519629299640656,10.4619903564453,5.0,0.0,16.1816558837891,19.2962970733643,0.0,0.184072822332382,1.0,0.47071972489357,0.0,0.117647058823529,0.378572881221771,0.569136202335358,86.0,0.0,292.5299949646,0.0254921074956656,0.787554740905762,3.0,62.8682,0.0,2.8514,2.35380864143372,0.465112060308456,1.9390926361084,0.353553384542465,4.24264049530029,0.36982524394989,1.15470051765442,385.070007324219,4.68657207489014,34.9710578918457,4.74172925949097,47.1749382019043,1.0,385.591857910156,27.6350154876709,3.92355966567993,62.6800003051758,75.3890151977539,2.06961703300476,405.0,11.1137495040894,42.1041107177734,1.42892241477966,11.9985370635986,0.230439200997353,24.0,33.3183441162109,6.59340715408325,39.1493873596191,2.0,0.0,0.0,2364.078125,7.77732419967651,13.2399339675903,0.0,2060.90991210938,2.0,4.03246784210205,0.273214757442474,102.515701293945,1696.76635742188,3.24216198921204,0.0,123.949340820312,0.529280245304108,2.0,0.0,0.0,-27.328706741333,41.3917999267578,5.55179882049561,-0.63994038105011,5.0,2.48183035850525,564.2451171875,0.0,-0.0741921439766884,1.46552443504333,5.94171857833862,46.520092010498,219.6728515625,1.51203608512878,0.826254546642303,0.995282053947449,2.0,265.601318359375,1.67999994754791,3.56898164749146,11.8965139389038,0.892755091190338,0.428571432828903,0.149249538779259,81.0825653076172,12.4567474048443,115.269309997559,3.23449993133545,2.0,-139.369430541992,4.3491124260355,7.10078382492065,4.0,2.0,62.68,2.48828125,-16.15793800354,1.36331427097321,0.0,4.0,0.0,0.75,0.43500217795372
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,19.3263893127441,-0.0408682525157928,0.162922352552414,1.54155457019806,7.48611116409302,-0.00921308621764183,15.8044853210449,6.0,2.0,5.83533191680908,0.0779000371694565,-0.00650922022759914,0.30904632806778,0.0,8.01158237457275,4.71541213989258,4.15879011154175,0.0,4.0,0.0481125228106976,10.1660957336426,15.7778415679932,0.015094724483788,0.0,0.110944837331772,0.0,0.0,102.402496337891,0.073350615799427,372.0,3.18396806716919,3.48615097999573,0.0,241.275909423828,3.88032364845276,-0.361108601093292,5.3899998664856,0.0,-356.695007324219,0.0,0.136082768440247,-30.2948780059814,0.100000001490116,0.282691568136215,0.47996860742569,8.75094699859619,3.0,3.0,30.6097965240479,74.8258285522461,0.0,0.146023496985435,0.0,0.655924081802368,0.0,0.166666666666667,0.568002581596375,0.969698309898376,120.0,2.0,284.228992462158,0.0254737846553326,0.507137775421143,0.0,96.5196,0.0,5.6705,2.60959553718567,0.485911935567856,4.88431835174561,0.16666667163372,8.03254318237305,1.08662402629852,3.03934264183044,2198.02001953125,6.25698852539062,15.995924949646,8.34526348114014,24.5489387512207,0.0,623.430908203125,24.6641845703125,4.58818483352661,40.4599990844727,37.328369140625,3.58888578414917,1156.0,15.0132293701172,41.9925537109375,1.85453188419342,11.8900003433228,0.243584915995598,51.0,57.234203338623,8.31003284454346,37.9925537109375,0.0,0.0,0.0,2923.74340820312,7.48159074783325,12.1269454956055,6.0,3093.99829101562,8.0,4.74245452880859,0.147323623299599,322.532012939453,2675.8642578125,2.97808885574341,2.71771931648254,476.821594238281,0.344075947999954,0.0,7.90068483352661,0.0,218.676818847656,195.58576965332,12.5260105133057,-0.508671522140503,7.0,1.95373404026031,1036.67529296875,11.8939819335938,-0.043202567845583,1.36320388317108,5.4884991645813,48.1578254699707,459.952728271484,2.57490396499634,0.889055132865906,0.610835075378418,2.0,679.980224609375,3.54999995231628,1.78978300094604,17.8629474639893,0.125,0.5,0.543033123016357,77.7976989746094,19.3263888888889,169.189575195312,2.95819997787476,0.0,-250.124755859375,7.48611111111111,8.10244178771973,2.0,4.0,40.46,4.15879017013232,-21.2436351776123,1.5338830947876,0.0,2.0,0.0,1.0,0.110232055187225
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,28.994083404541,-0.156027793884277,0.149313807487488,2.57810664176941,13.3752069473267,-0.0739272758364677,21.405689239502,12.0,2.0,6.22369956970215,,-0.0905019268393517,0.292807370424271,0.0,9.09249496459961,11.7611560821533,7.15856647491455,0.0,7.0,0.097654014825821,12.8051338195801,28.1874618530273,-0.0288224350661039,4.0,0.147102236747742,1.0,0.0,24.1284008026123,0.132100954651833,943.0,1.63616645336151,2.03839635848999,4.0,350.771118164062,2.28320217132568,,8.08500003814697,0.0,-892.468566894531,1.0,0.280068963766098,-45.2320709228516,1.85661208629608,0.517360031604767,0.4510338306427,0.471831619739532,3.0,0.0,25.6525192260742,133.04866027832,0.686807036399841,0.168409124016762,0.0,0.528558135032654,0.0,0.179487179487179,0.482378631830215,1.34481287002563,188.0,2.0,470.291989326477,0.0437901355326176,0.857674539089203,0.0,135.6946,0.0,7.4685,2.54052472114563,0.411554664373398,6.2677435874939,0.0,14.1615562438965,0.793623507022858,0.0,1876.11999511719,10.7105731964111,,11.9417810440063,43.2212219238281,0.0,634.589172363281,43.8993301391602,8.7222671508789,155.050003051758,62.2516403198242,6.16128015518188,4182.0,18.5999393463135,70.2455520629883,4.63225984573364,,0.140498638153076,53.0,64.6894836425781,10.2956247329712,67.7951889038086,1.0,0.0,0.0,3707.36401367188,7.36811017990112,,0.0,3996.28662109375,19.0,5.14262294769287,0.0862621292471886,292.606597900391,3615.015625,3.42178750038147,0.0,744.480346679688,0.471441864967346,0.0,1.49184441566467,0.0,42.4967155456543,393.680969238281,24.2419548034668,-1.19949173927307,35.0,2.27375292778015,1893.06176757812,1.7211811542511,-0.0607926100492477,1.21420633792877,,77.8136367797852,393.267852783203,3.19616484642029,0.852897763252258,0.70404839515686,0.0,1000.59320068359,2.77999997138977,0.811091959476471,32.5815658569336,0.0,0.5,0.12332459539175,109.44979095459,28.9940828402367,260.987396240234,-0.686900019645691,0.0,-664.031433105469,13.3752066115702,1.69652652740479,10.0,7.0,178.41,7.15856633514731,-33.6544227600098,1.34496712684631,0.965489387512207,6.0,3.0,1.0,0.542315006256104
+InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,16.3718814849854,-0.144292622804642,0.13259057700634,2.03547930717468,7.31985712051392,-0.0125471195206046,13.166392326355,3.0,1.0,3.22963523864746,0.12790310382843,0.0031556102912873,0.321631848812103,0.0559016987681389,5.72910070419312,9.83856391906738,4.25,0.0,6.0,0.0635847300291061,7.15706396102905,8.78538227081299,0.00793385040014982,4.0,0.0961450934410095,0.0,2.0,82.8873977661133,0.086346834897995,291.0,1.6217337846756,2.57488942146301,0.0,215.888168334961,2.90368175506592,-0.383199334144592,2.53800010681152,0.144337564706802,-364.473022460938,1.0,0.170103460550308,-30.9447345733643,0.0,0.22113448381424,0.376707077026367,0.0158508103340864,7.0,6.0,25.7773475646973,50.3679275512695,0.0,0.159333184361458,0.0,0.644924104213715,0.0,0.285714285714286,0.433859139680862,1.08879268169403,100.0,1.0,297.079993247986,0.0369826555252075,0.816309750080109,2.0,79.9058,2.0,3.6629,1.64893853664398,0.471528381109238,4.23473072052002,0.144337564706802,1.65096366405487,0.308925569057465,1.5,1384.06005859375,5.59413719177246,34.970157623291,7.18592166900635,37.2799415588379,1.0,549.548950195312,26.4264812469482,3.60843563079834,,39.1879425048828,2.58756160736084,790.0,13.136905670166,39.9731712341309,1.48720228672028,11.9985179901123,0.226943075656891,41.0,47.1046524047852,7.6764702796936,51.3306350708008,0.0,0.0,0.0,2329.2109375,6.04389476776123,11.8421955108643,2.0,2287.609375,5.0,4.1069598197937,0.125015407800674,238.409713745117,2197.52783203125,3.06139326095581,0.0,402.495025634766,0.355075865983963,3.0,2.09707522392273,3.0,176.229400634766,116.657943725586,13.6714134216309,-0.599456608295441,6.0,1.8343311548233,1026.46520996094,0.482744693756104,-0.0508954636752605,1.2023104429245,5.39932775497437,53.4304008483887,392.117553710938,1.74573945999146,0.90385490655899,0.63822990655899,0.0,661.9921875,2.33999991416931,0.931535124778748,22.4856662750244,0.0559016987681389,0.444444447755814,0.128973498940468,58.4567680358887,16.3718820861678,131.26123046875,0.125900000333786,6.0,-221.601684570312,7.31985731272295,3.13459420204163,3.0,6.0,50.94,4.25,-18.8145751953125,1.28209459781647,0.5,4.0,0.0,0.800000011920929,0.297450453042984
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,10.0833330154419,-0.0199520103633404,0.101705119013786,8.19421195983887,3.3950617313385,-0.045547753572464,8.04752826690674,3.0,1.0,2.9506402015686,0.146868407726288,0.0203751716762781,0.236376941204071,0.0,2.99169087409973,1.65096366405487,2.49307489395142,0.0,1.0,0.0240562614053488,3.91468596458435,5.85380077362061,0.00658525573089719,0.0,0.154955342411995,0.0,1.0,55.1842002868652,0.0500636547803879,110.0,1.60304808616638,1.46831023693085,0.0,168.435424804688,1.72230970859528,-0.358396351337433,3.08400011062622,0.0,-138.703430175781,0.0,0.0680413842201233,-24.0425262451172,0.0,0.170103460550308,0.506214439868927,6.60284423828125,4.0,3.0,14.6316909790039,16.049711227417,0.0,0.246438458561897,0.0,0.613875448703766,0.0,0.0833333333333333,0.482414782047272,0.505514919757843,60.0,1.0,171.561995506287,0.0364585630595684,0.790955007076263,1.0,51.8168,0.0,3.3431,1.98176753520966,0.27821809053421,1.9022501707077,0.288675129413605,1.65096366405487,0.599679350852966,1.31037068367004,493.019989013672,2.33410310745239,34.9693794250488,5.32680368423462,20.4872226715088,0.0,368.625732421875,14.2838296890259,1.8916779756546,20.2299995422363,22.5676593780518,1.13111865520477,189.0,8.31315803527832,23.4996452331543,0.416503101587296,11.9985313415527,0.435182571411133,25.0,29.2503089904785,4.27858734130859,14.2355670928955,0.0,0.0,0.0,1161.56921386719,4.32339096069336,9.93495178222656,3.0,979.30615234375,5.0,2.11644005775452,0.26457804441452,116.813293457031,595.306640625,1.15395152568817,1.5,96.1935577392578,0.386124581098557,0.0,2.72568082809448,0.0,99.3495788574219,32.3907775878906,6.9376368522644,-0.317966371774673,7.0,0.84147435426712,359.219360351562,2.63161587715149,-0.0551155433058739,0.353064090013504,5.27966690063477,39.9464950561523,267.785003662109,0.818474888801575,0.845044672489166,0.15523587167263,0.0,220.51594543457,2.33999991416931,1.56154644489288,15.9039697647095,0.25,0.5,0.292257726192474,67.5946884155273,10.0833333333333,73.4749755859375,2.56960010528564,0.0,-60.5052680969238,3.39506172839506,15.9380483627319,1.0,1.0,20.23,2.49307479224377,-10.4878406524658,1.26684737205505,0.0,1.0,0.0,1.0,0.0887349471449852
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,14.0625,-0.363224506378174,0.042655885219574,0.422481626272202,7.34999990463257,0.191436752676964,12.1140279769897,4.0,0.0,1.94548285007477,0.295095503330231,-0.029384208843112,0.436340510845184,0.0,3.19577264785767,4.75757694244385,4.07679986953735,,6.0,0.0277777779847383,4.3730788230896,9.16719913482666,-0.327122509479523,4.0,0.145292177796364,,,61.0800018310547,0.0277777779847383,210.0,0.505391359329224,0.676681220531464,,179.452865600586,0.716039001941681,-0.313052445650101,1.79200005531311,0.0,-259.201049804688,0.0,0.0833333358168602,-24.9324645996094,0.200000002980232,0.096225045621395,0.590714752674103,2.35745310783386,5.0,2.0,21.0528984069824,39.3540534973145,1.26491105556488,0.140752702951431,,0.658709585666656,,0.375,0.528454780578613,0.951437711715698,72.0,,208.127994537354,0.0308032277971506,0.73504251241684,0.0,58.355,0.0,2.04,0.743570029735565,0.271494656801224,5.28584098815918,0.0,3.96540641784668,0.248005643486977,0.0,660.039978027344,3.94007611274719,15.9979267120361,6.31145191192627,19.0978755950928,,449.411285400391,17.9925518035889,2.69946551322937,52.5999984741211,23.5414905548096,1.52689099311829,446.0,9.35660743713379,25.3209190368652,0.939217805862427,11.8900003433228,0.216043516993523,30.0,33.6631011962891,5.13541078567505,26.6492881774902,2.0,0.0,0.200000002980232,1091.85131835938,2.98652410507202,9.432354927063,4.0,1121.61254882812,4.0,1.91775572299957,0.203545659780502,182.115356445312,968.364685058594,1.25680637359619,0.111111111938953,263.046752929688,0.341290414333344,0.0,2.58189058303833,0.0,166.901184082031,68.70703125,8.51625728607178,-0.492958635091782,12.0,0.739975929260254,759.473571777344,1.83659911155701,-0.0474175289273262,0.347360581159592,4.7785701751709,41.1290130615234,346.354034423828,0.516734600067139,0.854707837104797,0.168736919760704,0.0,500.272521972656,2.33999991416931,0.227670907974243,16.1965503692627,0.0,0.444444447755814,0.0448895953595638,76.3956298828125,14.0625,94.357551574707,1.53540003299713,2.0,-136.289703369141,7.35,1.80273354053497,4.0,6.0,52.6,4.0768,-13.1096620559692,1.39066421985626,0.0,4.0,0.0,0.800000011920929,0.545748293399811
+InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,12.0714282989502,-0.165841609239578,0.0431782566010952,2.92958545684814,5.18559551239014,-0.205116018652916,8.53940677642822,2.0,1.0,2.33358860015869,0.285535275936127,0.18231463432312,0.246284693479538,0.0,2.55570721626282,0.908560276031494,3.59183669090271,0.0,3.0,0.020833333954215,3.85326457023621,7.42111539840698,-0.00785452965646982,2.0,0.26374951004982,1.0,3.0,57.8325004577637,0.0793735086917877,168.0,1.16525530815125,1.13314759731293,1.0,330.192718505859,1.51129293441772,-0.333389431238174,2.16899991035461,0.0,-436.130157470703,0.0,0.0555555559694767,-51.3598670959473,0.5,0.205950379371643,0.412879884243011,2.15208911895752,5.0,2.0,9.60003471374512,15.7735166549683,0.666666686534882,0.282902777194977,0.0,0.355874627828598,0.0,0.214285714285714,0.533691465854645,0.47005170583725,66.0,1.0,250.44399356842,0.0459182523190975,0.725341320037842,3.0,52.6605,0.0,1.7755,1.28202176094055,0.469892352819443,2.10312509536743,0.0,3.87917613983154,0.284517794847488,0.0,179.059997558594,2.90312910079956,34.9710578918457,6.06756448745728,39.4616661071777,0.0,377.418090820312,21.1835803985596,2.36031723022461,46.5299987792969,33.1453514099121,1.38072717189789,318.0,9.02719783782959,42.568286895752,0.611921787261963,11.9985437393188,0.252183794975281,19.0,26.3599643707275,4.62962436676025,32.4479637145996,1.0,0.0,0.0,1227.66320800781,3.60075283050537,9.85549354553223,1.0,1117.76635742188,6.0,2.34347581863403,0.216135889291763,93.5171432495117,712.489624023438,1.34579718112946,0.0,123.520729064941,0.64412534236908,0.0,0.0,0.0,-147.763610839844,29.0180587768555,12.0664510726929,-0.850783407688141,7.0,0.911625981330872,677.088928222656,0.0,-0.100190557539463,0.406637728214264,3.7121114730835,74.898567199707,182.429107666016,0.368716657161713,0.736250519752502,0.13314488530159,0.0,240.958770751953,1.67999994754791,0.614465534687042,23.5386981964111,0.0,0.5,0.145718693733215,135.203750610352,12.0714285714286,169.264007568359,1.46700000762939,1.0,-223.569839477539,5.18559556786704,3.87104845046997,2.0,3.0,49.36,3.59183673469388,-26.3281898498535,1.41646373271942,0.0,3.0,0.0,1.0,0.462374329566956
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,7.0,-0.106648869812489,0.238373726606369,0.287227153778076,2.34375,-0.0220172274857759,4.65999507904053,0.0,0.0,0.75,0.104480937123299,0.0825010687112808,0.276926040649414,0.0,1.0,1.0,6.0,0.0,2.0,0.0,0.25,0.0,-0.0363313965499401,0.0,0.0,0.0,1.0,32.1301002502441,0.0,38.0,1.06066012382507,1.55622899532318,0.0,73.5785903930664,0.400891870260239,-0.349392712116241,0.637000024318695,0.0,-43.9847526550293,0.0,0.0,-10.5421752929688,0.0,0.0,0.515097081661224,0.136530250310898,7.0,2.0,17.2716903686523,6.85728931427002,0.0,0.113525174558163,0.0,0.757023334503174,0.0,0.333333333333333,0.436917662620544,0.452543139457703,28.0,0.0,109.5149974823,0.0310228355228901,0.596303164958954,1.0,33.6194,0.0,0.9314,1.56066012382507,0.491281896829605,1.29047393798828,0.353553384542465,0.0,0.0,0.0,319.019989013672,0.75,34.9693794250488,2.25870060920715,15.0727415084839,0.0,302.821655273438,8.6164779663086,0.0,0.0,10.1179227828979,0.0,46.0,6.25521373748779,6.44227266311646,0.0,11.9985771179199,0.584441304206848,20.0,20.7483081817627,3.92310404777527,8.85521221160889,0.0,0.0,0.0,381.983642578125,4.54182052612305,8.78575325012207,2.0,188.636016845703,0.0,1.46155202388763,0.10148011893034,69.4197616577148,102.967315673828,1.20267558097839,1.5,41.4986381530762,0.242976635694504,0.0,2.44948983192444,0.0,155.664474487305,14.7550973892212,2.84482359886169,-0.1452496945858,0.0,0.0,181.024612426758,0.0,-0.0348131507635117,0.0,5.4026575088501,19.9365615844727,229.243057250977,1.1108204126358,1.0,0.0,0.0,137.03987121582,1.78999996185303,2.20710682868958,9.3943862915039,0.5,0.5,0.0,0.0,7.0,22.2811889648438,-0.369500011205673,2.0,-13.3195352554321,2.34375,0.0,0.0,2.0,0.0,6.0,-3.1923987865448,1.4432966709137,0.0,0.0,0.0,1.0,0.164992839097977
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,11.0769233703613,-0.153553768992424,0.0977801904082298,1.11794483661652,5.02422142028809,-0.150664940476418,15.1639356613159,4.0,1.0,1.92735350131989,0.359264522790909,0.123567394912243,0.323226720094681,0.0,1.82243645191193,3.53277564048767,3.70370364189148,0.0,3.0,0.0277777779847383,2.34208154678345,6.28519821166992,0.0386367365717888,2.0,0.145432159304619,1.0,1.0,53.0596008300781,0.0428372696042061,144.0,0.550152063369751,0.541674971580505,1.0,349.813446044922,0.525110840797424,-0.33412167429924,1.54100000858307,0.0,-425.616149902344,0.0,0.0833333358168602,-41.3188095092773,0.5,0.142258897423744,0.497474193572998,0.681615352630615,6.0,3.0,13.1328630447388,63.31884765625,0.666666686534882,0.184244811534882,0.0,0.49892246723175,0.0,0.230769230769231,0.212003499269485,0.607036292552948,60.0,1.0,191.548995018005,0.0471548289060593,0.543830931186676,1.0,47.2355,0.0,0.857199999999999,1.0618349313736,0.432144612073898,4.90138912200928,0.0,2.40685200691223,0.235702261328697,0.0,328.040008544922,2.57175087928772,34.9688529968262,8.77981376647949,23.0361614227295,0.0,596.592956542969,16.2801055908203,1.87254202365875,46.5299987792969,23.6704959869385,1.10182154178619,262.0,7.78435516357422,21.7807807922363,0.553838074207306,11.9886016845703,0.273010402917862,22.0,26.4271373748779,4.12189674377441,16.8799991607666,1.0,0.0,0.0,857.682006835938,2.99212765693665,8.65615940093994,1.0,733.721923828125,6.0,1.6918066740036,0.236988395452499,243.162292480469,524.53466796875,0.975118100643158,0.0,295.854248046875,0.50107753276825,1.0,0.854574024677277,0.0,-1.50447928905487,142.289627075195,22.9820804595947,-0.609658300876617,7.0,0.564120888710022,849.401794433594,1.70914804935455,-0.0591856241226196,0.28332856297493,3.92936563491821,74.238655090332,348.308959960938,1.48273253440857,0.85456782579422,0.0945765152573586,1.0,423.78564453125,2.00999999046326,0.427579373121262,32.9198455810547,0.0,0.428571432828903,0.0215165745466948,101.529449462891,11.0769230769231,244.212600708008,0.825600028038025,0.0,-297.132171630859,5.0242214532872,0.839702844619751,2.0,3.0,49.36,3.7037037037037,-28.845588684082,1.14162230491638,0.0,3.0,0.0,0.75,0.38379779458046
+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%29,12.4567470550537,-0.309886932373047,0.103091947734356,1.10076606273651,4.7039999961853,0.124199606478214,13.869119644165,3.0,1.0,2.73729491233826,0.283414870500565,0.0409429334104061,0.304760336875916,0.0360843911767006,4.53355503082275,3.14734530448914,2.83111119270325,,2.0,0.135100573301315,6.39498090744019,6.85405731201172,-0.165384143590927,2.0,0.140536695718765,,,63.7770004272461,0.190714806318283,208.0,1.08976674079895,1.63325119018555,,153.156646728516,1.84952402114868,-0.357960015535355,2.06800007820129,0.0833333358168602,-214.499816894531,1.0,0.341746121644974,-24.1076545715332,0.0,0.58547580242157,0.482412844896317,1.71767234802246,5.0,0.0,21.5501041412354,52.4982109069824,0.63245552778244,0.194110780954361,,0.747804522514343,,0.117647058823529,0.186724990606308,1.04731941223145,84.0,,206.135994911194,0.0364120900630951,0.876105844974518,0.0,61.4688,0.0,2.3227,1.96519804000854,0.433967232704163,4.22675752639771,0.25,3.14734530448914,0.136082768440247,1.43721640110016,784.039978027344,4.44936418533325,15.9983062744141,8.21256732940674,18.6833953857422,0.0,521.946350097656,18.9928302764893,3.6977527141571,51.0499992370605,29.2060451507568,2.29166650772095,425.0,9.65008163452148,25.2652988433838,1.52478992938995,11.996711730957,0.240300014615059,31.0,34.6278953552246,5.16204738616943,21.6570148468018,0.0,0.0,0.333333343267441,1517.44091796875,4.39117097854614,9.2446813583374,2.0,1305.22058105469,5.0,2.44751119613647,0.202323764562607,275.794219970703,1047.15185546875,1.81172013282776,0.595275402069092,386.256896972656,0.252195477485657,1.0,2.70229744911194,0.0,300.980072021484,115.999114990234,13.4289684295654,-0.353206247091293,11.0,1.22671377658844,850.529968261719,3.10280632972717,-0.0396968834102154,0.60541707277298,4.74211311340332,46.2204742431641,454.13671875,1.42979454994202,0.859463334083557,0.323538035154343,0.0,636.030151367188,2.33999991416931,1.09919619560242,22.1128196716309,0.144337564706802,0.5,0.0328614637255669,85.3470001220703,12.4567474048443,93.0110092163086,1.31060004234314,1.0,-130.264312744141,4.704,1.9709198474884,4.0,2.0,51.05,2.83111111111111,-14.6404190063477,1.10310506820679,0.0,4.0,1.0,1.0,0.422109037637711
+InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,14.4099721908569,-0.12873138487339,0.175564900040627,0.770272314548492,6.96320009231567,0.0487277060747147,12.2074136734009,10.0,0.0,2.47874140739441,0.214124411344528,-0.024456487968564,0.318226844072342,0.0,3.66945195198059,13.9952611923218,3.75,0.0,4.0,0.0641500279307365,5.67989349365234,14.2708406448364,0.00293182791210711,2.0,0.0553217865526676,0.0,0.0,81.9279022216797,0.0370370373129845,231.0,1.02157700061798,1.30304384231567,1.0,221.416778564453,1.68163049221039,-0.279361307621002,2.65599989891052,0.0,-267.024963378906,0.0,0.20412415266037,-15.3808860778809,0.0,0.117851130664349,0.366091370582581,3.38817644119263,6.0,2.0,21.522518157959,45.5752105712891,0.0,0.129656195640564,0.0,0.617982745170593,0.0,0.210526315789474,0.460826337337494,0.745276868343353,88.0,0.0,222.181994438171,0.0348748974502087,0.702262043952942,0.0,73.421,0.0,2.9067,0.970227897167206,0.389067798852921,3.88472652435303,0.0,4.24264049530029,0.367711216211319,0.0,990.02001953125,4.72607946395874,15.9949188232422,6.17949342727661,19.1344566345215,1.0,547.534423828125,19.8306484222412,3.88240218162537,20.3099994659424,26.0517425537109,2.071697473526,575.0,10.7063150405884,27.660737991333,1.43432748317719,11.8500003814697,0.231572359800339,35.0,41.3974800109863,6.00955057144165,27.9931087493896,1.0,0.0,0.0,1817.49609375,4.48704481124878,11.5166311264038,0.0,1875.41162109375,10.0,2.95353531837463,0.17748561501503,207.601913452148,1727.71813964844,2.02678084373474,0.5,250.364456176758,0.382017284631729,0.0,3.47665739059448,0.0,136.76530456543,109.23136138916,11.7156925201416,-0.460706472396851,6.0,1.42042076587677,698.986572265625,2.55577230453491,-0.0265371240675449,0.662008166313171,5.60958337783813,35.5943374633789,358.182067871094,2.14319324493408,0.9446781873703,0.376480937004089,1.0,431.961639404297,3.0,0.540930271148682,20.213451385498,0.0,0.5,0.113993309438229,32.0644454956055,14.409972299169,128.332901000977,1.84070003032684,0.0,-154.767349243164,6.9632,5.51994609832764,2.0,4.0,20.31,3.75,-8.91474437713623,1.21598553657532,0.0,2.0,0.0,1.0,0.207722350955009
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,8.10000038146973,-0.00714539038017392,0.106914646923542,2.53141450881958,4.0,-0.0102679599076509,7.04008960723877,5.0,0.0,0.642228543758392,0.0901185944676399,0.0014676081482321,0.258606463670731,0.0,1.04188847541809,7.73231601715088,3.11111116409302,0.0,2.0,0.0320750139653683,1.09341299533844,5.63817358016968,0.000889695598743856,1.0,0.0518456436693668,0.0,0.0,48.119800567627,0.0226804614067078,92.0,0.321975260972977,0.439826399087906,0.0,87.630241394043,0.377862244844437,-0.327222406864166,1.56599998474121,0.0,-64.5973815917969,0.0,0.102062076330185,-10.0305395126343,0.0,0.0721687823534012,0.532418727874756,0.271649450063705,4.0,3.0,13.5516910552979,12.8647470474243,0.0,0.225859180092812,0.0,0.75239634513855,0.0,0.2,0.540309131145477,0.554635345935822,44.0,0.0,122.105997085571,0.0407144278287888,0.751647353172302,0.0,44.6301,0.0,0.8595,0.61237245798111,0.369042843580246,1.82061266899109,0.0,0.5,0.0,0.0,439.010009765625,2.08950853347778,14.0030784606934,4.46678829193115,10.3599882125854,0.0,335.564483642578,10.1661853790283,1.45456779003143,26.0200004577637,12.3323707580566,0.595522046089172,126.0,6.24855852127075,9.16618537902832,0.319035589694977,11.8500003814697,0.443858057260513,23.0,25.6083087921143,3.58316898345947,7.33237028121948,0.0,0.0,0.0,637.277465820312,2.66700649261475,8.71650695800781,1.0,488.340484619141,5.0,1.40050220489502,0.160715565085411,94.2411422729492,331.228759765625,0.985878348350525,0.0,69.4706573486328,0.247603669762611,2.0,1.46086823940277,0.0,178.652847290039,26.0259208679199,5.09967136383057,-0.182523161172867,6.0,0.564235091209412,260.890228271484,1.15470051765442,-0.0283417943865061,0.214650183916092,5.5550389289856,24.4399185180664,266.283081054688,0.752688646316528,0.9481543302536,0.097739204764366,1.0,196.292846679688,2.33999991416931,0.353553384542465,14.4093790054321,0.0,0.5,0.0,18.3488655090332,8.1,31.0135116577148,0.521200001239777,1.0,-22.861873626709,4.0,8.14429187774658,0.0,2.0,27.64,3.11111111111111,-3.5499415397644,1.44177067279816,0.0,0.0,0.0,1.0,0.0299612805247307
+InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,31.0303039550781,-0.205071851611137,0.070239283144474,0.650813639163971,16.6316928863525,0.116259053349495,26.1569137573242,0.0,0.0,4.92043304443359,0.288710474967957,-0.0611844472587109,0.216837897896767,0.0,6.3897385597229,19.1707859039307,13.0375738143921,0.0,10.0,0.0441941730678082,6.55721378326416,18.6885356903076,0.00548312906175852,2.0,0.0490535832941532,1.0,0.0,151.312805175781,0.158098042011261,1141.0,2.71184825897217,3.53364133834839,1.0,160.876754760742,3.44261074066162,-0.315497189760208,9.92399978637695,0.0,-320.830718994141,0.0,0.0589255653321743,-16.8353958129883,0.0,0.218443363904953,0.448484390974045,49.1232757568359,24.0,17.0,48.7886924743652,150.448272705078,0.5,0.284692108631134,0.0,0.812249600887299,0.0,0.303030303030303,0.55553412437439,1.61984014511108,152.0,0.0,404.338989257812,0.0321285426616669,0.927333235740662,0.0,143.936,0.0,8.696,2.74146008491516,0.408450424671173,5.67181015014648,0.20412415266037,3.01175236701965,0.534517824649811,1.18259084224701,4569.02001953125,6.88434457778931,15.9959306716919,18.6478614807129,34.5489387512207,0.0,814.832763671875,33.9962768554688,4.19538545608521,26.2999992370605,44.4386520385742,3.26522040367126,4618.0,21.8660202026367,45.6604614257812,1.74521541595459,11.8900003433228,0.158144548535347,75.0,84.169303894043,11.7496709823608,38.6641845703125,1.0,0.0,0.0,3157.11083984375,9.44122123718262,11.4060335159302,7.0,3101.64038085938,12.0,5.81564903259277,0.144716680049896,596.368041992188,2660.9443359375,3.73140048980713,2.87451529502869,1189.31530761719,0.187750399112701,3.0,16.7392387390137,4.0,535.111572265625,370.925109863281,23.5893440246582,-0.374423861503601,21.0,1.98293280601501,1708.81506347656,8.3827018737793,-0.0196476615965366,1.41013729572296,4.48968553543091,44.3652191162109,695.98828125,1.83724296092987,0.950946390628815,0.529545068740845,0.0,1387.984375,4.65000009536743,1.89205646514893,27.5298252105713,0.176776692271233,0.5,0.249318152666092,42.032299041748,31.030303030303,137.849670410156,7.00880002975464,3.0,-274.908630371094,16.6316928069227,1.32411050796509,2.0,10.0,26.3,13.0375735626981,-14.4256620407104,1.41246891021729,0.0,2.0,0.0,1.0,0.286501944065094
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,8.59171581268311,-0.165845021605492,0.0245900042355061,0.317043483257294,2.75,0.149628207087517,6.76047372817993,4.0,1.0,2.80213809013367,0.285629063844681,-0.182315424084663,0.397818028926849,0.048472922295332,4.93283939361572,3.96540641784668,1.33136093616486,0.0,0.0,0.145005211234093,6.51542568206787,5.55315780639648,0.0627093464136124,4.0,0.192321747541428,0.0,0.0,45.9813995361328,0.182958841323853,105.0,1.03281950950623,1.45228886604309,2.0,211.619384765625,1.43801152706146,-0.343721181154251,-0.0860000029206276,0.0680413842201233,-229.956161499023,1.0,0.383682519197464,-35.0295906066895,0.94494080543518,0.684640526771545,0.590508639812469,0.153663992881775,0.0,0.0,13.262035369873,11.5979309082031,0.0,0.183193981647491,0.0,0.444033980369568,0.0,0.0,0.578845858573914,0.482509434223175,66.0,1.0,178.14799785614,0.0505977310240269,0.843316614627838,0.0,40.029,0.0,1.2099,1.54011297225952,0.117647059261799,2.68943810462952,0.20412415266037,2.38110160827637,0.428855359554291,0.0,192.050003051758,3.94350004196167,31.9720706939697,3.9047954082489,20.8111476898193,0.0,307.429534912109,22.3943252563477,2.81080460548401,71.620002746582,28.7728691101074,1.36740863323212,170.0,6.38743495941162,26.8850765228271,0.844240128993988,11.8500003814697,0.3162781894207,17.0,22.059965133667,4.05389451980591,17.5436458587646,1.0,0.0,0.0,1511.94177246094,3.26986527442932,11.0832548141479,0.0,1207.29064941406,5.0,2.35721158981323,0.262807488441467,64.3325271606445,650.422912597656,1.71350407600403,0.0,69.9069290161133,0.555966019630432,0.0,0.0,0.0,-42.6051025390625,20.1042098999023,7.3306999206543,-0.604140341281891,12.0,0.994844377040863,413.615509033203,0.0,-0.0920296683907509,0.430215120315552,5.6937141418457,54.2887916564941,169.014282226562,0.166240066289902,0.80767822265625,0.219275966286659,0.0,183.659332275391,1.67999994754791,0.542526960372925,19.2591991424561,0.0323152802884579,0.400000005960464,0.11712346971035,73.2041320800781,8.59171597633136,80.5494613647461,-0.391999989748001,0.0,-87.529052734375,2.75,9.42157745361328,4.0,0.0,75.11,1.33136094674556,-13.333441734314,1.28700160980225,0.0,4.0,1.0,0.666666686534882,0.272041648626328
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,11.0769233703613,-0.179846987128258,0.0389263443648815,0.0443143770098686,4.48148155212402,0.0126771638169885,7.40022230148315,2.0,1.0,2.37329196929932,0.314170777797699,-0.167819365859032,0.41069096326828,0.0,4.11451005935669,1.0,2.26843094825745,0.0,2.0,0.020833333954215,5.51226091384888,4.74510288238525,0.161904260516167,2.0,0.24321211874485,1.0,2.0,53.0308990478516,0.0661673992872238,107.0,0.953509449958801,1.27276432514191,1.0,223.525787353516,1.48338282108307,-0.346962630748749,1.74300003051758,0.0,-281.026489257812,0.0,0.0555555559694767,-39.0810661315918,0.5,0.182469829916954,0.536975622177124,1.4563661813736,2.0,0.0,10.2732419967651,14.4272937774658,0.5,0.162787020206451,0.0,0.469239115715027,0.0,0.153846153846154,0.570262551307678,0.589948177337646,62.0,1.0,214.99099445343,0.0407676510512829,0.775635361671448,2.0,48.031,0.0,1.3655,1.05193173885345,0.356487840414047,3.03920435905457,0.0,6.08364343643188,0.331264495849609,0.0,205.050003051758,3.55964088439941,34.9698524475098,4.07295417785645,30.7489147186279,0.0,318.715301513672,18.2318420410156,2.40202164649963,46.5299987792969,27.9097862243652,0.84684157371521,226.0,8.18619728088379,35.0153160095215,0.480059146881104,11.9962921142578,0.274989813566208,19.0,24.8467578887939,4.08468055725098,37.8123054504395,1.0,0.0,0.0,1178.14831542969,3.05700969696045,9.91376113891602,0.0,1164.56408691406,5.0,2.08938550949097,0.234850436449051,83.224594116211,794.781677246094,1.39634561538696,0.0,104.633644104004,0.530760884284973,0.0,0.447213590145111,0.0,-25.9094009399414,25.3933238983154,7.23058080673218,-0.667296051979065,10.0,0.856650769710541,529.478576660156,1.61098504066467,-0.0927977934479713,0.244910433888435,4.54649305343628,56.2500419616699,197.616394042969,0.288063615560532,0.756787896156311,0.100036710500717,0.0,248.452056884766,1.78999996185303,0.486501425504684,17.1689777374268,0.0,0.400000005960464,0.0984921529889107,102.426879882812,11.0769230769231,94.1361389160156,1.20679998397827,0.0,-118.352111816406,4.48148148148148,5.01209449768066,2.0,2.0,49.36,2.26843100189036,-16.4586849212646,1.46372604370117,0.0,3.0,0.0,0.666666686534882,0.414149522781372
+InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,18.3402652740479,-0.0798235014081001,0.0893287733197212,0.184349328279495,9.33333301544189,-0.050405390560627,18.2027111053467,0.0,1.0,2.68069767951965,0.168947696685791,-0.134456500411034,0.198623433709145,0.0,4.97807788848877,8.3165111541748,4.99671268463135,0.0,6.0,0.212861090898514,6.81432247161865,16.4871616363525,-0.0170368682593107,2.0,0.094673492014408,1.0,0.0,86.5752029418945,0.170400381088257,403.0,1.58955371379852,2.61138033866882,2.0,209.57014465332,3.32676243782043,-0.297542214393616,3.97699999809265,0.0,-323.762908935547,0.0,0.157617628574371,-32.0792236328125,0.25,0.234186708927155,0.502327680587769,0.750475704669952,8.0,4.0,34.9685897827148,73.8151397705078,0.400000005960464,0.284035861492157,1.0,0.711637854576111,0.0,0.260869565217391,0.599295377731323,1.09940254688263,106.0,0.0,298.257994651794,0.0240738410502672,0.732631623744965,0.0,89.4827,1.0,3.2731,1.08251559734344,0.368499010801315,3.61548471450806,0.0,7.13593721389771,0.296023726463318,0.0,2038.05004882812,6.21246337890625,31.9725723266602,12.961199760437,30.8111476898193,0.0,657.955383300781,28.0554981231689,4.68354272842407,,35.8306770324707,3.1129903793335,1086.0,14.4681510925293,39.6610488891602,2.0134174823761,11.9985370635986,0.192325428128242,49.0,54.3294105529785,9.57429885864258,42.7083549499512,0.0,0.0,0.0,2444.97412109375,7.28036165237427,10.9640026092529,5.0,2567.93286132812,3.0,5.69771766662598,0.108553983271122,375.873260498047,2340.74169921875,4.63077735900879,0.142857149243355,580.683044433594,0.288362115621567,6.0,3.05166077613831,4.0,307.619995117188,168.215072631836,12.7153339385986,-0.445487886667252,8.0,3.5913724899292,1122.76501464844,2.15865564346313,-0.0441400334239006,1.98993325233459,4.9214653968811,49.5751342773438,517.190185546875,1.62602579593658,0.90532648563385,1.34679663181305,2.0,799.002136230469,2.77999997138977,0.628559231758118,17.4959125518799,0.0,0.5,0.141514807939529,68.8049392700195,18.3402646502836,152.307266235352,-0.866299986839294,9.0,-235.298034667969,9.33333333333333,1.44598340988159,5.0,6.0,80.7,4.99671268902038,-23.3139057159424,1.47012209892273,0.0,5.0,0.0,1.0,0.385847330093384
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,6.125,-0.0912953838706017,4.38654279566464e-10,9.70642566680908,2.51999998092651,-0.0210751444101334,4.86653852462769,2.0,2.0,0.81649661064148,0.187503814697266,0.0631899237632751,0.285160303115845,0.0,0.760079681873322,1.0,1.79999995231628,0.0,0.0,0.0166666675359011,1.13807117938995,2.82842707633972,-0.0779722630977631,2.0,0.444653183221817,0.0,0.0,27.1212005615234,0.01490711979568,58.0,0.118306443095207,0.088967464864254,0.0,149.526596069336,0.0860826075077057,-0.344446092844009,0.88400000333786,0.0,-141.309204101562,0.0,0.0833333358168602,-29.6408843994141,0.200000002980232,0.16666667163372,0.533240616321564,0.00831743981689215,0.0,0.0,5.69282817840576,4.82767534255981,0.0,0.286129772663116,0.0,0.508959531784058,0.0,0.0,0.500975370407104,0.480989128351212,36.0,2.0,108.055997848511,0.079033724963665,0.561708986759186,0.0,25.3616,0.0,-0.1122,0.577350258827209,0.408975034952164,1.38774359226227,0.0,0.333333343267441,0.0,0.0,88.0400009155273,1.4267463684082,15.9959192276001,3.47879481315613,10.2689142227173,0.0,169.108489990234,9.35654258728027,1.30473780632019,32.5900001525879,12.4358568191528,0.333333343267441,62.0,3.94355487823486,9.10348606109619,0.0,11.9989995956421,0.363418102264404,12.0,13.5111722946167,2.00511074066162,2.66418385505676,2.0,0.0,0.0,321.285400390625,1.24973106384277,6.34719038009644,0.0,212.157257080078,2.0,0.6363884806633,0.232274770736694,47.1938591003418,53.5209732055664,0.31819424033165,0.0,44.6002731323242,0.491040468215942,0.0,0.0,0.0,5.45652103424072,9.6942138671875,7.32849311828613,-0.464054852724075,8.0,0.185819894075394,287.775054931641,0.0,-0.097339704632759,0.0298142395913601,4.37246894836426,53.7074203491211,154.983108520508,2.13472794996505e-09,0.555346846580505,0.0,0.0,146.465850830078,1.46000003814697,0.115470051765442,24.0665340423584,0.0,0.400000005960464,0.0,135.40119934082,6.125,45.5322952270508,0.0912000015377998,0.0,-43.0300216674805,2.52,12.5128297805786,4.0,0.0,66.24,1.8,-9.0259370803833,1.44319093227386,1.0,4.0,0.0,0.666666686534882,0.198094815015793
+InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,12.4567470550537,-0.0921007469296455,0.0496232435107231,0.50128161907196,4.7039999961853,-0.0378637462854385,14.2746124267578,3.0,1.0,2.73131132125854,0.215376108884811,0.0082508884370327,0.176817506551743,0.0,4.94963073730469,3.24283146858215,2.83111119270325,0.0,2.0,0.0420984588563442,6.79439353942871,9.20227718353271,-0.0330193378031254,1.0,0.0315807573497295,1.0,0.0,43.2781982421875,0.108837112784386,223.0,1.29027354717255,2.10364699363708,0.0,121.57593536377,2.38561940193176,-0.370932459831238,3.07800006866455,0.0,-110.480728149414,0.0,0.116153903305531,-9.02511024475098,0.0,0.347887694835663,0.358757764101028,1.65508222579956,3.0,2.0,22.9137268066406,37.4803733825684,0.0,0.330169439315796,0.0,0.772164940834045,0.0,0.117647058823529,0.503289341926575,0.70169597864151,84.0,0.0,198.159995079041,0.0287011433392763,0.805458426475525,0.0,65.5829,0.0,3.8307,1.94968259334564,0.262142181396484,2.52400135993958,0.25,3.30192732810974,0.164266422390938,1.43721640110016,985.02001953125,4.79595565795898,15.9949188232422,11.0422582626343,17.1344566345215,0.0,516.761901855469,17.9965553283691,3.64696288108826,,26.8272018432617,2.4912314414978,425.0,10.4247560501099,25.1627388000488,1.68680465221405,11.8500003814697,0.380395710468292,34.0,38.5442733764648,5.76529026031494,21.9965553283691,0.0,0.0,0.0,1856.58715820312,4.81444072723389,10.3211708068848,5.0,1763.73461914062,6.0,2.76106548309326,0.0838930830359459,219.869094848633,1356.21643066406,2.21726036071777,1.17047572135925,199.803497314453,0.227835059165955,0.0,5.01582050323486,0.0,290.461944580078,71.4972457885742,8.17247009277344,-0.20704248547554,11.0,1.34949052333832,484.915374755859,4.5214262008667,-0.0169131886214018,0.802255868911743,5.01017808914185,24.3404369354248,412.037872314453,0.708352565765381,0.968419253826141,0.429923564195633,0.0,374.434661865234,2.77999997138977,1.18406677246094,15.3153266906738,0.144337564706802,0.444444447755814,0.0625,16.8519287109375,12.4567474048443,64.8746032714844,1.28649997711182,1.0,-58.9540405273438,4.704,4.20329618453979,2.0,2.0,21.26,2.83111111111111,-4.8159236907959,1.12418925762177,0.0,2.0,1.0,0.800000011920929,0.221784844994545
+InChI%3D1S%2FC14H7ClF3NO5.Na%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%3B%2Fh1-6H%2C%28H%2C20%2C21%29%3B%2Fq%3B%2B1%2Fp-1,23.0400009155273,-0.358416616916656,0.0518612749874592,2.98623275756836,9.27392292022705,0.099127359688282,25.0046272277832,6.0,1.0,,,0.020768828690052,0.284940272569656,,,4.52188587188721,6.0,0.0,5.0,,,14.4383792877197,-0.434852689504623,2.0,0.174883157014847,1.0,1.0,,,-1539607552.0,,,3.0,598.790588378906,,,,,-1101.041015625,0.0,,-64.8331527709961,1.62865054607391,,0.206875041127205,,3.0,0.0,15.6762418746948,148.894882202148,0.730296730995178,0.24739882349968,0.0,0.229239210486412,0.0,0.2,0.151232600212097,0.421519249677658,124.0,0.0,354.602990150452,0.0305698867887259,0.483642786741257,4.0,76.809,0.0,3.946,,0.356124460697174,7.1248254776001,,6.48384094238281,,1.50699305534363,361.109985351562,,,16.5830307006836,44.1150054931641,0.0,641.018859863281,31.2985782623291,,83.5,51.6930084228516,,24000002048.0,,52.8098297119141,,,0.167408689856529,31.0,61.2017593383789,,49.9362373352051,1.0,0.0,0.0,,,,1.0,,10.0,,0.226624891161919,138.356521606445,,,0.0,254.406478881836,0.770760774612427,0.0,0.0,0.0,-420.698669433594,327.114654541016,18.4503479003906,-1.41725540161133,19.0,,1428.51196289062,0.0,-0.0834529623389244,,,88.5823669433594,178.091949462891,1.29677188396454,0.825116872787476,,0.0,327.470947265625,1.78999996185303,,23.7492122650146,,0.999000012874603,,135.863677978516,20.3136,465.189971923828,,0.0,-855.379577636719,8.13148283418554,2.13588905334473,4.0,5.0,95.18,5.25,-50.3677444458008,0.714232087135315,0.0,3.0,0.0,999.0009765625,0.74937242269516
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,16.3718814849854,-0.272082686424255,0.0847973302006721,0.0,6.40582704544067,-0.108447074890137,13.4146118164062,4.0,1.0,4.44852209091187,0.436829030513763,0.0903846770524979,0.16211199760437,0.0,6.05244159698486,3.92513632774353,3.62130188941956,0.0,3.0,0.0541300922632217,7.99207496643066,8.69380855560303,-0.00165700307115912,4.0,0.0891908630728722,0.0,1.0,72.2846984863281,0.0933028012514114,317.0,1.52401638031006,1.81097424030304,1.0,265.269165039062,1.92012345790863,-0.313314467668533,1.35099995136261,0.0,-486.239410400391,0.0,0.138888895511627,-42.2912750244141,0.0,0.272249013185501,0.469032317399979,1.06956958770752,3.0,0.0,21.1786918640137,35.9348983764648,0.0,0.314817994832993,0.0,0.48652046918869,0.0,0.142857142857143,0.580427944660187,0.891793847084045,104.0,0.0,294.598992347717,0.0295598730444908,0.729749619960785,4.0,69.3927,2.0,2.9464,2.36467933654785,0.396789342164993,2.17466950416565,0.288675129413605,3.92513632774353,0.786957681179047,1.37753260135651,776.080017089844,5.39546060562134,34.9688529968262,10.1024188995361,34.0733184814453,1.0,470.533996582031,26.2200984954834,4.07628583908081,,43.5361862182617,2.67729735374451,797.0,11.2944574356079,48.9999122619629,2.02689647674561,11.9974241256714,0.170876055955887,33.0,37.7413101196289,6.34039735794067,40.5771141052246,1.0,0.0,0.0,1940.05639648438,4.85109949111938,10.2286138534546,2.0,1992.6435546875,5.0,3.57219219207764,0.227331206202507,129.845947265625,1578.6201171875,2.26736545562744,0.0,238.008102416992,0.51347953081131,2.0,0.783501863479614,0.0,-13.9273595809937,74.3402404785156,7.8891429901123,-0.941209971904755,10.0,1.37162125110626,946.949890136719,1.22089838981628,-0.0818629041314125,0.754760503768921,3.6351203918457,57.5622329711914,251.341812133789,1.13752329349518,0.91080915927887,0.464842200279236,2.0,460.710479736328,1.89999997615814,0.707448959350586,15.2709550857544,0.0134987309575081,0.5,0.168842926621437,46.076976776123,16.3718820861678,137.040969848633,1.03419995307922,1.0,-251.19660949707,6.40582726326743,0.724711000919342,3.0,3.0,46.92,3.62130177514793,-21.8481369018555,1.44624960422516,0.333333343267441,4.0,0.0,1.0,0.594916343688965
+InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,16.84375,-0.318835407495499,0.0837934389710426,0.0,7.2664361000061,-0.0384028926491737,14.7970848083496,3.0,0.0,3.5301513671875,0.212457984685898,0.102309867739677,0.346438825130463,0.0899223908782005,6.55422782897949,8.59684944152832,3.75308632850647,0.0,5.0,0.128707602620125,8.4313440322876,11.1509618759155,-0.000936301541514695,5.0,0.0757900774478912,2.0,2.0,87.2169036865234,0.173508182168007,354.0,1.63130581378937,2.62685322761536,0.0,204.32844543457,2.93938231468201,-0.341871798038483,1.83299994468689,0.246399641036987,-394.98046875,0.0,0.373366594314575,-29.4794425964355,0.0,0.523883938789368,0.439760476350784,0.0832322463393211,3.0,3.0,29.6093463897705,60.028736114502,0.0,0.177325800061226,0.0,0.671646893024445,0.0,0.208333333333333,0.388186633586884,1.29833793640137,116.0,0.0,325.089992523193,0.0378420315682888,0.835591912269592,2.0,83.895,2.0,3.6534,1.66026616096497,0.47421669960022,5.1262845993042,0.102062076330185,2.18224716186523,0.260110020637512,2.0,1563.06994628906,6.96333885192871,34.970157623291,8.43090152740479,40.0544090270996,1.0,575.119812011719,30.4227561950684,4.74748420715332,,46.2907791137695,3.71878933906555,1000.0,14.0835390090942,45.3567276000977,2.51125693321228,11.9985160827637,0.176680400967598,43.0,49.6666526794434,8.34843254089355,59.1927146911621,0.0,0.0,0.5,2677.78686523438,6.50120544433594,11.5690422058105,3.0,2576.9951171875,5.0,4.4887170791626,0.109845764935017,260.085632324219,2571.51806640625,3.46676063537598,0.0,502.762786865234,0.328353136777878,4.0,1.84706079959869,2.0,213.625732421875,128.413238525391,14.6537847518921,-0.634728372097015,6.0,2.03283381462097,1202.91357421875,0.689297556877136,-0.0473730750381947,1.43963015079498,5.31248760223389,53.0278816223145,417.954193115234,1.23989856243134,0.924209892749786,0.828609704971313,1.0,807.933166503906,2.33999991416931,0.899398744106293,23.5484390258789,0.0294627826660872,0.5,0.100940354168415,47.1628494262695,16.84375,127.150047302246,0.288500010967255,6.0,-245.789474487305,7.26643598615917,0.417627543210983,4.0,5.0,49.17,3.75308641975309,-18.3445453643799,1.30216383934021,0.5,5.0,0.0,1.0,0.54921168088913
+InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,18.3402652740479,-0.185796201229095,0.150379776954651,1.63013219833374,7.71349859237671,-0.103609539568424,13.0593900680542,8.0,1.0,4.58840990066528,0.303271055221558,0.134018659591675,0.367690473794937,0.0,6.98256731033325,8.69190216064453,4.30839014053345,0.0,5.0,0.0555555559694767,9.56938934326172,15.5898456573486,0.0234984494745731,3.0,0.107114665210247,1.0,2.0,95.258399963379,0.0907718539237976,337.0,1.61715066432953,1.91883623600006,1.0,289.327606201172,2.21772146224976,-0.371005326509476,2.28099989891052,0.0,-475.549865722656,1.0,0.16666667163372,-34.4892234802246,0.333333343267441,0.25,0.367980450391769,5.61168718338013,8.0,3.0,21.2053127288818,52.0113525390625,0.81649661064148,0.111447304487228,0.0,0.542219460010529,0.0,0.217391304347826,0.418027490377426,0.891212522983551,112.0,1.0,323.089991569519,0.03490986302495,0.689756155014038,2.0,87.1308,0.0,4.1809,2.07462286949158,0.443810701370239,4.80181312561035,0.096225045621395,3.91424512863159,0.733301997184753,3.14734530448914,1059.05004882812,5.86328792572021,34.969856262207,6.29370832443237,39.7489128112793,0.0,564.323669433594,28.2318420410156,4.49943161010742,46.5299987792969,43.906063079834,3.01444935798645,993.0,13.7276496887207,48.3447151184082,1.9277560710907,11.8500003814697,0.225677773356438,38.0,47.3546867370605,7.54888582229614,43.8848533630371,1.0,0.0,0.0,2507.5107421875,6.05113124847412,11.9218816757202,2.0,2666.365234375,10.0,3.66609668731689,0.1844652146101,216.590927124023,2432.45239257812,2.33588099479675,0.5,355.9970703125,0.457780510187149,1.0,2.46885371208191,0.0,53.3673324584961,124.42121887207,13.9448318481445,-0.7524254322052,6.0,1.64509081840515,1038.81628417969,2.92173647880554,-0.0545696094632149,0.989488005638123,5.47857570648193,56.5530433654785,342.694946289062,1.96386802196503,0.892885327339172,0.515265464782715,1.0,563.266418457031,2.77999997138977,1.05220520496368,22.0638198852539,0.0279508493840694,0.5,0.145252838730812,67.6988830566406,18.3402646502836,182.861572265625,2.36890006065369,0.0,-300.558227539062,7.71349862258953,2.87931680679321,3.0,5.0,46.53,4.30839002267574,-21.797966003418,1.22981858253479,0.0,3.0,0.0,1.0,0.423472315073013
+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%2C1-3H3,16.0555553436279,-0.272866606712341,0.176592618227005,0.0,8.22684288024902,0.0924912318587303,10.3349370956421,3.0,0.0,2.43504238128662,0.229815870523453,-0.09268007427454,0.356767922639847,0.0,4.17402601242065,6.41050004959106,3.99583768844604,,7.0,0.0240562614053488,6.2009449005127,11.7720756530762,0.0607315376400948,3.0,0.069233812391758,,,77.7130966186523,0.0447789765894413,199.0,1.07702970504761,1.65428960323334,,129.692901611328,2.10011291503906,-0.367807745933533,2.22199988365173,0.0,-183.149200439453,0.0,0.0680413842201233,-21.1618137359619,0.0,0.135508760809898,0.52387136220932,1.08284831047058,8.0,2.0,27.1381397247314,33.3132247924805,0.25,0.0999795943498611,,0.731209576129913,,0.388888888888889,0.52707576751709,1.03259658813477,82.0,,249.611993789673,0.0324421711266041,0.687803566455841,1.0,75.28,0.0,2.9871,0.816229462623596,0.30634930729866,3.68717408180237,0.0,3.30192732810974,0.252697080373764,0.0,1138.0400390625,4.55618572235107,34.9693794250488,4.82268953323364,27.6216793060303,,449.099975585938,21.446569442749,3.67804598808289,29.5400009155273,26.8893165588379,2.2061812877655,569.0,11.9580812454224,35.5335540771484,1.09092390537262,11.9985179901123,0.260415077209473,38.0,42.8598594665527,6.6851634979248,36.8369598388672,1.0,0.0,0.0,1782.46008300781,4.27240991592407,11.3913192749023,3.0,2004.66821289062,4.0,3.13706588745117,0.162676706910133,170.234161376953,1867.35388183594,2.1685688495636,0.451168537139893,240.400588989258,0.268790423870087,2.0,5.12322807312012,0.0,223.119857788086,76.1017990112305,7.55291795730591,-0.379579365253448,9.0,1.4793416261673,681.382934570312,3.27953839302063,-0.0438581667840481,0.801738023757935,4.81318712234497,36.8153457641602,352.812774658203,1.82507371902466,0.9307661652565,0.354189842939377,0.0,498.233703613281,2.55999994277954,0.403632521629333,15.6535320281982,0.0,0.428571432828903,0.088229551911354,33.4057083129883,16.0555555555556,62.5775604248047,1.04059994220734,4.0,-88.3705291748047,8.22684310018904,2.08398747444153,3.0,7.0,29.54,3.99583766909469,-10.2106952667236,1.35729646682739,0.0,3.0,0.0,0.75,0.433464467525482
+InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,13.0050001144409,-0.163417145609856,0.0606615990400314,0.401005208492279,3.76470589637756,0.133929923176765,11.8494911193848,3.0,0.0,5.82714796066284,0.297366708517075,-0.233697444200516,0.200187504291534,0.425698399543762,9.2583703994751,1.79389321804047,1.59933364391327,0.0,1.0,0.481943398714066,13.1276941299438,8.43566703796387,0.173172414302826,3.0,0.119487643241882,0.0,2.0,72.9450988769531,0.951298296451569,226.0,3.17748928070068,3.86199474334717,2.0,283.362060546875,4.3005895614624,-0.355410128831863,1.30099999904633,0.487938940525055,-323.714019775391,0.0,1.03428184986115,-39.0247421264648,0.25,2.47626256942749,0.517935335636139,3.74925780296326,0.0,0.0,16.7612762451172,28.7771968841553,0.0,0.304363161325455,0.0,0.505460202693939,0.0,0.05,0.561616718769073,0.577439963817596,108.0,0.0,273.053993225098,0.0215638130903244,0.814193427562714,2.0,66.5862,0.0,3.3479,2.44306230545044,0.264760106801987,2.37212014198303,0.20412415266037,3.78929138183594,1.09219539165497,3.67097783088684,655.049987792969,6.22451829910278,34.9698524475098,8.7585620880127,35.3344345092773,1.0,504.517120361328,25.0662136077881,4.30947589874268,,41.242805480957,2.95137143135071,542.0,11.4706544876099,42.958797454834,1.57623195648193,11.9885129928589,0.244082674384117,29.0,37.2787246704102,6.40211963653564,43.4339790344238,2.0,0.0,0.0,2409.38549804688,6.28722429275513,10.6609010696411,2.0,2202.01806640625,6.0,4.51534080505371,0.193198636174202,165.946426391602,1665.06970214844,3.02415728569031,0.333333343267441,189.577926635742,0.494539767503738,1.0,1.84957933425903,3.0,6.25721788406372,55.5609245300293,7.0795636177063,-0.564964354038239,11.0,1.74781429767609,654.576354980469,2.58640933036804,-0.0681082233786583,1.05126416683197,5.56362962722778,51.3804054260254,289.619262695312,0.718809068202972,0.880512356758118,0.541323840618134,0.0,330.8623046875,2.33999991416931,1.73357236385345,12.3556623458862,0.176776692271233,0.428571432828903,0.511588871479034,68.4641876220703,13.005,162.36116027832,1.93630003929138,1.0,-185.482086181641,3.76470588235294,8.10509586334229,3.0,1.0,37.38,1.47635524798155,-22.3604488372803,1.34431219100952,0.0,3.0,0.0,0.75,0.344547629356384
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,12.055401802063,-0.00938520021736622,0.18628816306591,0.0,2.93877553939819,-0.0841009095311165,6.75240039825439,0.0,0.0,8.76909351348877,0.260443121194839,-0.153267174959183,0.298165947198868,0.137066692113876,15.9072532653809,1.0,0.900890529155731,0.0,0.0,0.685173511505127,26.2001781463623,4.47979211807251,0.0142642995342612,0.0,0.0,0.0,7.0,75.8010025024414,2.18948459625244,166.0,9.21094512939453,16.0753898620605,0.0,358.733367919922,26.106128692627,-0.16647632420063,3.54999995231628,0.179558381438255,-412.631988525391,0.0,0.786638617515564,-50.7204818725586,0.0,2.36799788475037,0.434984296560287,16.2626686096191,0.0,0.0,8.40603542327881,13.9202690124512,0.0,0.136659413576126,0.0,0.190777018666267,0.0,0.0,0.483474999666214,0.219440713524818,108.0,0.0,368.280990600586,0.00988032203167677,0.636049687862396,7.0,76.098,0.0,5.2415,2.61046195030212,0.361532539129257,2.01333594322205,0.291666656732559,5.08567523956299,2.42120456695557,8.54785442352295,304.070007324219,7.15872097015381,34.9749450683594,3.48117232322693,70.9892730712891,0.0,443.305938720703,32.6621627807617,5.42301988601685,0.0,73.9405517578125,3.6037712097168,388.0,13.3240051269531,144.78271484375,2.03003001213074,11.9985313415527,0.143333062529564,22.0,36.1939659118652,7.55035066604614,118.978088378906,0.0,0.0,0.0,5338.248046875,8.28638744354248,15.644510269165,0.0,5204.19580078125,4.0,8.60579872131348,0.199757322669029,37.4915313720703,2816.2841796875,6.59653854370117,0.0,43.1245269775391,0.809222996234894,2.0,0.0,0.0,-274.160766601562,29.4889469146729,1.94168257713318,-0.930806338787079,2.0,4.82770586013794,509.911376953125,0.0,-0.114414170384407,3.05369520187378,7.45921230316162,55.1004867553711,84.5725936889648,1.257892370224,1.0,1.55455756187439,3.0,97.2793731689453,1.78999996185303,2.70293641090393,4.38000583648682,0.324377715587616,0.5,2.69271945953369,0.0,12.0554016620499,159.02864074707,4.0327000617981,0.0,-182.922210693359,2.93877551020408,9.02029132843018,0.0,0.0,0.0,0.900890548692904,-22.484691619873,1.27999186515808,0.0,0.0,0.0,1.0,0.302197933197021
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,12.0714282989502,-0.15866807103157,0.0589010305702686,0.891718029975891,5.18559551239014,-0.177628308534622,9.2025089263916,3.0,1.0,2.51532387733459,0.359272480010986,0.185659170150757,0.227778509259224,0.0,2.44182443618774,1.65096366405487,3.59183669090271,0.0,3.0,0.0240562614053488,3.46788930892944,6.58555555343628,-0.0368339642882347,2.0,0.233197838068008,1.0,2.0,57.7757987976074,0.0643754005432129,168.0,0.849579513072968,0.92309421300888,1.0,245.03532409668,1.03878808021545,-0.334051907062531,2.11800003051758,0.0,-313.967376708984,0.0,0.0680413842201233,-38.575122833252,0.5,0.184195280075073,0.494211971759796,1.42635250091553,6.0,3.0,12.4596557617188,18.4540271759033,0.666666686534882,0.284990340471268,0.0,0.422822266817093,0.0,0.214285714285714,0.562089264392853,0.541768372058868,66.0,1.0,227.001994132996,0.033769465982914,0.788129925727844,2.0,52.2455,0.0,1.5106,1.26007962226868,0.413519293069839,2.09613370895386,0.0,3.87917613983154,0.353553384542465,0.0,302.049987792969,2.827956199646,34.9698524475098,6.56433773040771,31.7489147186279,0.0,325.53857421875,19.2318420410156,2.205730676651,46.5299987792969,29.5739707946777,1.2748931646347,316.0,8.84089851379395,31.6162414550781,0.5791956782341,11.9886016845703,0.257707685232162,22.0,27.9403438568115,4.60551023483276,27.5642414093018,1.0,0.0,0.0,1109.24572753906,3.51669716835022,9.60191631317139,1.0,1002.97418212891,6.0,2.07590556144714,0.225037544965744,76.2072143554688,695.629150390625,1.26468169689178,0.0,97.6454315185547,0.577177762985229,1.0,0.646330416202545,0.0,-65.5301513671875,35.1148223876953,6.08642721176147,-0.739546358585358,7.0,0.750403881072998,543.970031738281,1.85053586959839,-0.0908632352948189,0.359954923391342,3.97564196586609,52.9116287231445,179.505172729492,0.54203724861145,0.766802191734314,0.132234662771225,1.0,230.002624511719,1.89999997615814,0.582126975059509,14.3365049362183,0.0,0.5,0.0600924119353294,99.0019226074219,12.0714285714286,104.027420043945,1.19430005550385,0.0,-133.291870117188,5.18559556786704,2.80358290672302,2.0,3.0,49.36,3.59183673469388,-16.3767032623291,1.46982049942017,0.0,3.0,0.0,1.0,0.414854943752289
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,8.0,-0.081574983894825,0.121426209807396,6.20433902740479,3.9375,-0.00648657139390707,6.00109910964966,0.0,6.0,0.577350258827209,0.184833839535713,0.0625286996364594,0.181046217679977,0.0,0.333333343267441,0.0,7.19999980926514,0.0,3.0,0.0,0.666666686534882,0.0,-0.0573898293077946,4.0,0.128844410181046,0.0,0.0,34.782600402832,0.0,56.0,0.167705103754997,0.0838525518774986,0.0,179.110443115234,0.154426276683807,-0.283420979976654,1.44000005722046,0.0,-212.22932434082,0.0,0.0,-29.7753753662109,0.0,0.0,0.546608924865723,1.22235131263733,8.0,0.0,11.1192417144775,8.38987159729004,0.0,0.27314567565918,0.0,0.525122702121735,0.0,0.428571428571429,0.524050176143646,0.622221887111664,30.0,0.0,144.184001922607,0.0780064687132835,0.659779369831085,0.0,39.6968,2.0,-0.1902,0.81649661064148,0.536332488059998,1.08647632598877,0.0,0.333333343267441,0.0,0.0,113.059997558594,0.666666686534882,31.973424911499,4.18593215942383,21.6954574584961,0.0,328.575531005859,11.3642997741699,0.666666686534882,149.360000610352,17.5062026977539,0.0,74.0,5.68328142166138,9.94690418243408,0.0,11.9986572265625,0.23834852874279,14.0,17.7207584381104,2.59164071083069,7.67194080352783,0.0,1.63299322128296,0.0,444.795806884766,1.84164083003998,8.92097949981689,0.0,293.127532958984,0.0,0.522910177707672,0.159442588686943,74.7033081054688,228.941986083984,0.230205103754997,0.0,88.5165100097656,0.474877297878265,0.0,0.0,0.0,18.9511661529541,17.7049961090088,11.0971031188965,-0.56268572807312,6.0,0.211977556347847,446.914031982422,0.0,-0.0789437517523766,0.0,5.98243761062622,59.1972351074219,198.061614990234,0.72869074344635,0.871155560016632,0.0,0.0,234.684707641602,1.01999998092651,0.335410207509995,29.4218597412109,0.0,0.400000005960464,0.0,48.5965118408203,8.0,67.5554504394531,1.1055999994278,0.0,-80.0469665527344,3.9375,5.62297487258911,6.0,3.0,149.36,7.2,-11.2304391860962,1.60699164867401,1.0,6.0,0.0,0.666666686534882,0.127752795815468
+InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,58.5696296691895,-1.02771043777466,0.0802822336554527,0.0,25.0956726074219,-0.511655390262604,40.9406967163086,0.0,6.0,15.0467081069946,0.264353424310684,0.242509827017784,0.169139876961708,0.0,24.0956211090088,7.85652256011963,14.5880489349365,0.0,13.0,0.0729258581995964,35.5588073730469,33.2530250549316,0.259362131357193,18.0,0.165674716234207,9.0,0.0,239.149795532227,0.257648050785065,2593.0,7.03544282913208,10.2175445556641,3.0,258.063934326172,12.8930768966675,-0.400927633047104,1.62100005149841,0.0,-1781.54895019531,5.0,0.126311302185059,-64.5208435058594,2.57018876075745,0.620830178260803,0.421404600143433,6.1370153427124,3.0,2.0,110.647766113281,336.551696777344,7.85780143737793,0.312933415174484,0.0,0.790136098861694,0.0,0.188405797101449,0.480237752199173,5.45471906661987,344.0,5.0,862.517977714539,0.0371433310210705,0.952978909015656,0.0,240.8297,0.0,1.1966,7.14507865905762,0.420851796865463,6.92470455169678,0.525238394737244,0.0,2.01844692230225,8.43344783782959,18210.1796875,19.3440189361572,16.011402130127,30.7291812896729,79.5259628295898,1.0,1025.94714355469,78.1329498291016,14.743631362915,,120.710205078125,10.0000848770142,20549.0,41.5266075134277,148.128128051758,6.86442995071411,11.9960832595825,0.0567673183977604,147.0,153.224227905273,23.4467678070068,161.290588378906,2.0,0.0,4.57831048965454,8122.3515625,19.9492092132568,12.1156044006348,12.0,9444.3603515625,4.0,14.0400400161743,0.0382386595010757,1194.76110839844,10029.58203125,10.3356018066406,8.62070846557617,8248.0546875,0.209863886237144,20.0,16.1263046264648,4.0,713.544982910156,1076.89453125,56.1642532348633,-1.44879925251007,6.0,6.7848014831543,8489.0693359375,35.9142837524414,-0.0524699240922928,4.0680136680603,4.04265022277832,110.194984436035,971.60888671875,3.28681063652039,0.834325313568115,2.3083975315094,18.0,6707.52001953125,4.76000022888184,3.93277454376221,45.674144744873,0.19832518696785,0.479999989271164,0.69092470407486,203.725692749023,58.5696282293636,317.334197998047,-2.47729992866516,6.0,-2190.72241210938,25.0956734847771,1.3919517993927,17.0,13.0,239.87,14.5880490700435,-79.3395233154297,1.32249414920807,0.0,17.0,0.0,0.923076927661896,2.41405749320984
+InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,16.0555553436279,-0.395910680294037,0.0423495881259441,0.818064212799072,8.99173545837402,0.0619498901069164,18.5222053527832,3.0,0.0,2.04044008255005,0.311906933784485,0.0142170591279864,0.189762264490128,0.0,2.58874797821045,4.98904466629028,5.68047332763672,0.0,8.0,0.0215165745466948,3.03473854064941,9.0792064666748,0.10186567902565,5.0,0.217455610632896,2.0,0.0,64.8467025756836,0.0215165745466948,336.0,0.430390179157257,0.451420277357101,2.0,173.342864990234,0.458333313465118,-0.312348306179047,1.22899997234344,0.0,-286.723480224609,0.0,0.0833333358168602,-32.9518051147461,0.142857149243355,0.096225045621395,0.502194106578827,1.39428865909576,6.0,3.0,25.6525192260742,63.9048194885254,1.06904494762421,0.325916111469269,0.0,0.696628451347351,0.0,0.444444444444444,0.65345710515976,1.15228116512299,80.0,0.0,234.145994186401,0.0327680967748165,0.66638320684433,0.0,65.384,0.0,2.2152,0.804737865924835,0.496977508068085,3.51481556892395,0.0,2.40685200691223,0.235702261328697,0.0,919.049987792969,3.80665445327759,15.9979295730591,14.2229814529419,21.4578647613525,0.0,447.136474609375,20.3249225616455,2.85095953941345,,26.0400447845459,1.79790842533112,721.0,10.6406850814819,27.7602214813232,1.27131330966949,11.8900003433228,0.188477098941803,35.0,38.5234794616699,5.98922491073608,23.9298534393311,3.0,0.0,0.142857149243355,1082.75354003906,3.70395278930664,8.5560359954834,4.0,1072.11938476562,3.0,2.08288264274597,0.188497796654701,227.438201904297,891.766784667969,1.1821516752243,0.0769230797886848,376.20166015625,0.303371578454971,2.0,2.83364534378052,2.0,224.702255249023,121.640472412109,10.6982669830322,-0.501801729202271,12.0,0.748760044574738,945.123107910156,1.29867160320282,-0.0576697550714016,0.382964849472046,4.57796335220337,51.6751022338867,398.045135498047,0.78440773487091,0.782544374465942,0.19477005302906,0.0,658.399658203125,2.33999991416931,0.231216385960579,18.7232971191406,0.0,0.461538463830948,0.0246471762657166,124.251525878906,16.0555555555556,99.0460357666016,-1.18079996109009,4.0,-163.830352783203,8.99173553719008,0.54212898015976,5.0,8.0,65.49,5.68047337278106,-18.8282661437988,1.65262866020203,0.0,5.0,0.0,0.857142865657806,0.642045915126801
+InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,10.5155553817749,-0.150970920920372,0.10059679299593,2.31354784965515,4.24489784240723,0.119083762168884,9.4865894317627,0.0,3.0,1.94976723194122,0.19209398329258,-0.367018163204193,0.210648402571678,0.0,3.41397762298584,0.819827675819397,2.53439998626709,0.0,1.0,0.0853830575942993,3.68028807640076,4.89979791641235,0.246673852205276,6.0,0.31200984120369,0.0,0.0,43.7458000183105,0.0930871739983559,178.0,0.62560361623764,0.734743475914001,0.0,192.564804077148,0.678908050060272,-0.382705956697464,-0.363000005483627,0.0,-317.670440673828,0.0,0.222222223877907,-43.9154090881348,0.0,0.344829142093658,0.439599722623825,3.61380100250244,2.0,0.0,15.7584838867188,21.1995067596436,0.0,0.266566097736359,0.0,0.609798908233643,0.0,0.0666666666666667,0.586968839168549,1.0059734582901,72.0,0.0,180.129997253418,0.0520060025155544,0.869781076908112,0.0,48.7105,2.0,-0.66072,1.0157356262207,0.381024360656738,1.99833488464355,0.0,4.38093566894531,0.19245009124279,0.0,547.059997558594,3.76251220703125,14.0251932144165,6.53393411636353,16.1599273681641,0.0,339.524169921875,16.4956665039062,2.16770505905151,,20.9632377624512,1.62332665920258,306.0,7.6180419921875,21.6589641571045,0.850607395172119,11.9780206680298,0.190349236130714,26.0,28.6815166473389,4.55460119247437,21.0708179473877,1.0,2.50906777381897,0.0,1091.3017578125,3.52444648742676,9.22929763793945,1.0,1053.43530273438,0.0,1.93553447723389,0.114171490073204,148.512680053711,800.268310546875,1.18822312355042,0.0,244.998504638672,0.390201091766357,3.0,0.0,0.0,108.371856689453,43.1466484069824,12.6657342910767,-0.643707156181335,6.0,0.659703195095062,814.119812011719,0.0,-0.0889873951673508,0.368951231241226,4.48631525039673,69.580451965332,300.936676025391,0.954320430755615,0.687990188598633,0.188490182161331,3.0,496.449401855469,1.67999994754791,0.436728298664093,25.6650390625,0.0,0.5,0.0448895953595638,153.977310180664,10.5155555555556,95.0310134887695,-1.90100002288818,1.0,-156.77082824707,4.24489795918367,6.67143487930298,4.0,1.0,117.6,2.17283950617284,-21.6723194122314,1.40759289264679,1.5,4.0,1.0,1.0,0.36295560002327
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,41.6288070678711,-0.788875102996826,0.139059945940971,0.0475895963609219,18.5077667236328,-0.119252011179924,29.2944087982178,0.0,1.0,9.6259937286377,0.278878808021545,0.304907441139221,0.283330172300339,0.174792468547821,16.4267921447754,13.6295986175537,9.10374546051025,0.0,9.0,0.498836576938629,22.7113475799561,47.6883773803711,-0.143466517329216,10.0,0.0644689351320267,7.0,0.0,182.957992553711,0.919857561588287,1859.0,6.30499792098999,10.1143884658813,2.0,239.456893920898,12.975754737854,-0.378592997789383,5.63000011444092,0.174792468547821,-993.77978515625,0.0,0.562429130077362,-32.0556144714355,0.16666667163372,1.15940546989441,0.468988239765167,6.62238740921021,2.0,2.0,94.9256973266602,243.183120727539,1.70726346969604,0.183207407593727,0.0,0.786964356899261,0.0,0.157894736842105,0.458586752414703,3.2660129070282,280.0,0.0,662.459982872009,0.0282755047082901,0.849219262599945,0.0,198.8427,0.0,5.0378,3.81543040275574,0.290993839502335,8.29998970031738,0.0,34.8324012756348,1.08385252952576,0.0,13732.099609375,17.3329181671143,16.0034332275391,16.9207401275635,59.330207824707,1.0,1051.55822753906,62.8120269775391,13.3954973220825,,92.1873321533203,10.2548580169678,11085.0,33.7061424255371,109.175727844238,7.71327543258667,11.9966011047363,0.0910835489630699,123.0,129.580307006836,20.9154663085938,117.448631286621,1.0,0.0,2.69164729118347,7144.12158203125,17.816722869873,11.9017601013184,5.0,7900.41064453125,1.0,14.7712125778198,0.0630519837141037,994.272155761719,8123.552734375,12.1254825592041,3.21792125701904,4126.369140625,0.213035628199577,22.0,12.9379262924194,12.0,645.109008789062,844.593017578125,35.7240409851074,-0.884127795696259,3.0,8.87255191802979,4664.8525390625,21.8418560028076,-0.0285186506807804,6.41000366210938,5.06748485565186,63.8379249572754,884.565856933594,4.07367897033691,0.935531079769135,4.71031808853149,18.0,3671.07275390625,4.98000001907349,2.58977150917053,31.7823104858398,0.0,0.5,0.661710023880005,72.4645462036133,41.6288088642659,269.154998779297,-2.57340002059937,13.0,-1117.03100585938,18.5077660037741,1.13615274429321,9.0,9.0,103.19,9.10374554102259,-36.0312385559082,1.21856880187988,0.0,9.0,0.0,1.0,1.50054204463959
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,20.7270412445068,-0.24014288187027,0.088165633380413,0.223291411995888,8.16326522827148,-0.0226655192673206,20.3606090545654,9.0,0.0,5.98103332519531,0.267379373311996,0.0870278626680374,0.15455986559391,0.866025388240814,7.97088813781738,12.5511426925659,4.37950420379639,0.0,6.0,0.601240515708923,8.71452522277832,15.3599691390991,-0.17551426589489,3.0,0.17267732322216,2.0,0.0,107.650100708008,0.560620844364166,567.0,4.26772594451904,3.899409532547,1.0,303.492645263672,2.8157069683075,-0.310023665428162,3.62800002098083,0.910683631896973,-548.363647460938,0.0,1.1217850446701,-43.0802383422852,0.0,1.34208381175995,0.364568889141083,9.20333576202393,6.0,2.0,30.5937614440918,81.8482513427734,0.534522473812103,0.317955881357193,0.0,0.585822761058807,0.0,0.214285714285714,0.502922117710114,1.0584899187088,140.0,0.0,326.245991706848,0.0277524273842573,0.838621973991394,0.0,98.456,0.0,5.26898000000001,2.71531772613525,0.40081512928009,3.14693307876587,0.288675129413605,4.77054214477539,1.13627588748932,3.25297832489014,1951.0400390625,7.50839185714722,15.9969329833984,15.4185695648193,28.6833953857422,0.0,606.229248046875,29.8266448974609,5.05591869354248,59.3199996948242,42.5973892211914,2.95549368858337,1791.0,15.5228118896484,42.3726615905762,2.33349704742432,11.8900003433228,0.171502381563187,49.0,57.5622406005859,8.70123195648193,40.4799346923828,1.0,0.0,0.200000002980232,2511.3779296875,7.81001901626587,9.82939720153809,4.0,2329.46630859375,11.0,5.60309886932373,0.147920623421669,314.550354003906,2065.29345703125,3.1741464138031,2.28942847251892,568.343200683594,0.414177238941193,1.0,4.30509662628174,6.0,125.775054931641,189.3095703125,14.9013261795044,-0.74835330247879,13.0,1.51287472248077,1323.98303222656,4.86576175689697,-0.0587917156517506,0.737823605537415,4.56293106079102,63.4161186218262,429.267700195312,1.79510593414307,0.827322661876678,0.480643481016159,2.0,775.619445800781,3.44000005722046,2.06621527671814,20.3358783721924,0.288675129413605,0.461538463830948,1.00335776805878,126.531097412109,20.7270408163265,222.387390136719,3.03369998931885,0.0,-401.819152832031,8.16326530612245,2.28091812133789,4.0,6.0,59.32,4.07756232686981,-31.5674915313721,1.26830613613129,0.0,4.0,0.0,0.857142865657806,0.502260327339172
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,8.10000038146973,-0.0218074358999729,5.34940869378886e-10,11.2102975845337,3.40828394889832,-0.0151198050007224,5.5201940536499,3.0,0.0,1.53953051567078,0.156628549098969,-0.108632676303387,0.414213329553604,0.0,2.45907616615295,2.94168281555176,1.75,0.0,0.0,0.0240562614053488,2.35705637931824,6.4474196434021,0.0678894370794296,1.0,0.155855417251587,0.0,2.0,45.36669921875,0.0665826052427292,74.0,0.75816535949707,0.971701979637146,0.0,224.33088684082,0.813612163066864,-0.256140053272247,1.61099994182587,0.0,-144.349563598633,0.0,0.0680413842201233,-32.7449989318848,0.0,0.184195280075073,0.431422263383865,3.92000389099121,2.0,0.0,4.77962112426758,7.3938775062561,0.0,0.189340010285378,0.0,0.371901094913483,0.0,0.0,0.442619860172272,0.239306151866913,46.0,0.0,168.989995956421,0.0370176769793034,0.661681890487671,2.0,41.177,0.0,2.86508,0.607487261295319,0.328076332807541,2.28653788566589,0.0,2.38110160827637,0.19245009124279,0.0,79.0299987792969,2.55553245544434,34.9701538085938,3.23365616798401,25.7854957580566,0.0,301.493438720703,14.0696601867676,1.23876953125,23.7900009155273,20.9731349945068,0.652908384799957,112.0,6.44705104827881,25.0427951812744,0.19245009124279,11.9985513687134,0.398005217313766,13.0,19.7803783416748,3.35151720046997,24.8331432342529,0.0,0.0,0.0,824.450744628906,2.52286243438721,9.6363868713379,0.0,703.993286132812,5.0,1.7045065164566,0.243153855204582,47.4405288696289,316.796356201172,1.08658933639526,0.0,30.526424407959,0.628098905086517,0.0,0.0,0.0,-91.5032348632812,12.9140710830688,4.72205686569214,-0.404161036014557,8.0,0.433317959308624,229.819793701172,0.0,-0.0916819721460342,0.216540738940239,4.62959051132202,45.966178894043,132.827651977539,2.95297741814693e-09,0.844144582748413,0.0380355231463909,0.0,85.4702377319336,1.89999997615814,0.389826834201813,13.2211790084839,0.0,0.400000005960464,0.0818317085504532,55.665096282959,8.1,80.1216888427734,1.97990000247955,0.0,-51.5556793212891,3.40828402366864,22.1549987792969,1.0,0.0,23.79,1.75,-11.6951560974121,1.20211851596832,0.0,1.0,0.0,0.666666686534882,0.156838670372963
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,11.7959184646606,-0.00357348960824311,0.243658691644669,1.79548025131226,2.86127543449402,-0.103815689682961,7.03425359725952,0.0,0.0,9.02845096588135,0.260111182928085,-0.12751305103302,0.249936893582344,0.230051502585411,16.5834712982178,1.88988161087036,0.855424344539642,0.0,0.0,0.845332324504852,27.8911323547363,7.7707200050354,0.0828616917133331,0.0,0.0175502076745033,0.0,6.0,78.0286026000977,2.54049110412598,198.0,9.48432064056396,16.9049129486084,0.0,322.319641113281,28.0790271759033,-0.166057482361794,4.1560001373291,0.279751896858215,-348.364624023438,0.0,0.970098853111267,-43.6103401184082,0.0,2.74808025360107,0.402447938919067,9.36849689483643,0.0,0.0,11.2656564712524,15.3814926147461,0.0,0.129803314805031,0.0,0.331325560808182,0.0,0.0,0.50682258605957,0.358098268508911,120.0,0.0,356.849990844727,0.0173330344259739,0.618587136268616,6.0,78.054,0.0,5.2702,2.68646693229675,0.406853377819061,1.75811946392059,0.291666656732559,7.38313722610474,2.41360354423523,9.59415340423584,535.059997558594,8.21460342407227,34.9739570617676,3.56217694282532,64.2765197753906,0.0,473.568084716797,32.7104225158691,6.56834268569946,0.0,74.0370788574219,4.79024696350098,448.0,13.4745693206787,139.927490234375,3.16466569900513,11.9985237121582,0.142608597874641,26.0,39.5343437194824,8.04552745819092,113.313598632812,0.0,0.0,0.0,5806.5712890625,8.9014196395874,15.5414514541626,0.0,5480.29931640625,4.0,9.41585636138916,0.212239563465118,76.983757019043,3404.0166015625,7.61427307128906,0.0,83.2044143676758,0.668674409389496,2.0,0.0,1.0,-162.611526489258,33.1497993469238,4.02734375,-0.722706496715546,2.0,5.89081382751465,520.977905273438,0.0,-0.0904726684093475,4.16053533554077,8.47373390197754,51.9653434753418,159.708129882812,1.71395695209503,0.982449769973755,2.56172347068787,4.0,172.613311767578,2.11999988555908,2.75688409805298,8.3550033569336,0.324377715587616,0.333333343267441,2.70829272270203,8.45968723297119,11.7959183673469,155.36701965332,3.06080007553101,1.0,-167.921417236328,2.86127547666009,7.17784786224365,0.0,0.0,0.0,0.855424370683894,-21.0213947296143,1.31612396240234,0.0,0.0,0.0,0.5,0.254131346940994
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,10.1730108261108,-0.164254426956177,0.00694825360551476,1.86342692375183,3.78559994697571,-0.00729036005213857,11.2621145248413,3.0,0.0,2.43835973739624,0.29090541601181,-0.105811543762684,0.157202303409576,0.1875,3.9429612159729,1.65096366405487,1.8512396812439,0.0,0.0,0.280807912349701,5.56265640258789,7.05972480773926,0.178751662373543,3.0,0.223743170499802,0.0,0.0,66.8199996948242,0.280443072319031,203.0,1.4838535785675,2.09020113945007,1.0,241.173049926758,2.26133227348328,-0.272828996181488,0.592999994754791,0.096225045621395,-238.720031738281,0.0,0.355904757976532,-26.8461875915527,0.0,0.584163963794708,0.453330308198929,6.76884269714355,0.0,0.0,14.7172422409058,17.5409870147705,0.0,0.376887083053589,2.0,0.435238182544708,0.0,0.0,0.488195300102234,0.430811315774918,84.0,0.0,228.256999015808,0.027172988280654,0.865489184856415,0.0,63.805,0.0,2.5746,1.24401688575745,0.0952364206314087,1.77043044567108,0.0,5.77347040176392,0.16666667163372,0.0,319.049987792969,5.03026342391968,31.9733581542969,9.41343212127686,28.7499504089355,0.0,331.488800048828,24.6759738922119,4.19219064712524,,44.8041610717773,2.84533095359802,341.0,9.48421573638916,31.5877819061279,2.11367774009705,11.998556137085,0.275543302297592,21.0,30.4027576446533,6.03607511520386,24.2846279144287,2.0,0.0,0.0,2214.49047851562,5.46184968948364,11.5028448104858,1.0,1876.92956542969,5.0,4.03639268875122,0.261026412248611,79.3695373535156,1328.30102539062,3.20356154441833,0.0,78.5622634887695,0.564761817455292,0.0,1.31037068367004,0.0,-55.3111267089844,30.1072368621826,4.95523500442505,-0.559017539024353,10.0,2.00973010063171,422.691528320312,1.62648916244507,-0.0628664791584015,1.21293890476227,6.19046831130981,38.4500007629395,185.861923217773,0.0782520323991776,0.776256859302521,0.850699126720428,0.0,183.971496582031,2.00999999046326,0.875813603401184,11.6038160324097,0.0,0.5,0.0916666686534882,95.546157836914,10.1730103806228,102.989326477051,2.60170006752014,0.0,-101.941802978516,3.7856,14.0778064727783,3.0,0.0,99.33,1.85123966942149,-11.4642601013184,1.03676199913025,0.333333343267441,5.0,0.0,1.0,0.312437683343887
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,4.0,-0.084744393825531,0.179311960935593,15.0129699707031,1.33333337306976,0.0278795715421438,2.31098556518555,0.0,0.0,0.0,0.259139686822891,0.0,0.388981729745865,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0704340562224388,0.0,1.0,26.9811992645264,0.0,9.0,0.0,0.0,0.0,249.735076904297,0.0,-0.129896730184555,2.75,0.0,-79.538444519043,0.0,0.0,-26.4551029205322,0.0,0.0,0.443457901477814,4.09981489181519,3.0,0.0,4.09320688247681,1.68276035785675,0.0,0.0737797245383263,0.0,0.172603756189346,0.0,0.0,0.400000005960464,0.0549727901816368,12.0,0.0,207.271997451782,0.0254023838788271,0.645112633705139,3.0,27.495,0.0,2.2986,0.577350258827209,0.37462055683136,0.898931205272675,0.0,0.0,0.0,0.0,4.03000020980835,0.0,78.91943359375,0.997667014598846,98.2289352416992,0.0,280.573211669922,16.2570877075195,0.0,0.0,83.5319900512695,0.0,9.0,5.6391658782959,0.0,0.0,11.9998188018799,0.406662255525589,5.0,10.7067928314209,2.92244052886963,0.0,0.0,0.0,0.0,168.016525268555,4.79835081100464,10.7978801727295,0.0,0.0,0.0,0.0,0.706184029579163,15.7246961593628,0.0,0.0,0.0,5.00817823410034,0.827396273612976,0.0,0.0,0.0,-197.637664794922,4.3653826713562,2.31422996520996,-0.263518482446671,0.0,0.0,96.1310195922852,0.0,-0.0876482874155045,0.0,7.10049629211426,34.1223678588867,52.0974235534668,0.414387375116348,0.929565966129303,0.0,1.0,16.5925750732422,1.24000000953674,2.5250928401947,7.66726541519165,0.0,0.5,0.0,21.2592887878418,4.0,75.3781661987305,2.02480006217957,0.0,-24.007287979126,1.33333333333333,33.1826782226562,0.0,0.0,0.0,0.0,-7.98501014709473,1.21807849407196,0.0,0.0,0.0,1.0,0.113729648292065
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,12.0714282989502,-0.337742358446121,0.0692243874073029,0.0,5.77777767181396,0.359437346458435,11.7618761062622,0.0,2.0,1.30262875556946,0.209974110126495,-0.39618182182312,0.303654372692108,0.0,2.45553708076477,0.0,4.3878116607666,0.0,2.0,0.0180421955883503,2.7310836315155,1.07456994056702,0.28693875670433,5.0,0.0777528360486031,0.0,1.0,54.185001373291,0.0365953594446182,166.0,0.485017627477646,0.697168111801147,0.0,141.194625854492,0.655602872371674,-0.262828797101974,2.18400001525879,0.0,-205.016464233398,0.0,0.0680413842201233,-19.8662300109863,0.0,0.164266422390938,0.403425127267838,0.434149205684662,4.0,2.0,22.5313129425049,35.2578392028809,0.0,0.220340937376022,0.0,0.707420527935028,0.0,0.142857142857143,0.561529040336609,1.027184009552,64.0,0.0,201.575996398926,0.0344617925584316,0.829784691333771,1.0,54.7514,3.0,0.6209,1.10517168045044,0.310117691755295,3.57154488563538,0.0,2.38110160827637,0.0,0.0,718.059997558594,3.40121817588806,34.9693794250488,7.37612247467041,23.5126934051514,0.0,445.063171386719,17.6135902404785,2.16166663169861,,25.9030170440674,1.70418262481689,319.0,9.39012813568115,21.7315120697021,0.670489072799683,11.9985437393188,0.18077327311039,30.0,32.4286880493164,5.11545133590698,25.4038944244385,0.0,0.0,0.0,1123.84509277344,3.60706901550293,9.27312564849854,4.0,1023.17156982422,0.0,1.68543088436127,0.120288386940956,164.750350952148,886.213745117188,1.23819923400879,0.595275402069092,239.219680786133,0.292579472064972,1.0,0.819827675819397,0.0,200.196319580078,68.469352722168,8.02576637268066,-0.424829244613647,7.0,0.682373344898224,700.720642089844,3.46729731559753,-0.0411662310361862,0.463609933853149,5.2450704574585,36.4969940185547,341.390960693359,0.814208686351776,0.922247171401978,0.144208952784538,2.0,495.704162597656,1.67999994754791,0.533665716648102,16.6307640075684,0.0,0.5,0.0,37.5223960876465,12.0714285714286,68.1384887695312,0.658900022506714,1.0,-98.93798828125,5.77777777777778,2.54497361183167,3.0,2.0,69.19,4.38781163434903,-9.58715629577637,1.27507185935974,4.0612621307373,3.0,2.0,1.0,0.360783010721207
+InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,17.3553714752197,-0.241818204522133,0.0941425859928131,0.0,7.51300716400146,-0.00276222778484225,17.6260356903076,8.0,0.0,3.37696051597595,0.306629747152328,0.0342177674174309,0.170152246952057,0.0,5.78261709213257,8.69190216064453,4.48753452301025,0.0,5.0,0.0555555559694767,7.50969409942627,15.6241292953491,0.0553606562316418,0.0,0.0948513373732567,2.0,3.0,97.2703018188477,0.054755475372076,376.0,2.23351287841797,3.58294439315796,0.0,314.432220458984,4.0894718170166,-0.34965580701828,3.38199996948242,0.0,-459.230224609375,0.0,0.16666667163372,-44.3371124267578,0.0,0.214076176285744,0.338086247444153,9.43902683258057,5.0,2.0,21.490104675293,65.385627746582,0.0,0.301778882741928,0.0,0.571854531764984,0.0,0.227272727272727,0.502040803432465,0.835197150707245,106.0,0.0,330.532991409302,0.0327104106545448,0.694877088069916,3.0,88.121,0.0,5.2059,2.20383214950562,0.435054272413254,2.99910950660706,0.288675129413605,3.34162521362305,0.38490018248558,1.99053585529327,949.049987792969,5.71030807495117,34.9710578918457,12.9675664901733,45.687198638916,0.0,664.745727539062,29.1835803985596,4.30807209014893,18.4599990844727,61.3218421936035,2.70415639877319,932.0,13.9143295288086,45.0387916564941,2.21941924095154,11.998514175415,0.238722547888756,36.0,46.3058967590332,7.43434476852417,56.085033416748,0.0,0.0,0.100000001490116,2643.697265625,6.88988399505615,13.2532892227173,1.0,2704.96557617188,10.0,3.88025116920471,0.190260201692581,308.43017578125,2513.65771484375,2.91906452178955,0.0833333358168602,450.464233398438,0.428145468235016,0.0,2.95115184783936,0.0,105.540641784668,147.546112060547,17.6423854827881,-0.62530916929245,7.0,1.80698800086975,1072.60327148438,1.8851683139801,-0.0603714734315872,0.958912312984467,4.81477165222168,68.3598022460938,419.972839355469,1.65936064720154,0.905148684978485,0.684352219104767,1.0,613.373046875,2.67000007629395,2.2430944442749,24.0226917266846,0.420848786830902,0.5,0.326477825641632,69.6593017578125,17.3553719008264,230.920608520508,3.07229995727539,0.0,-337.261016845703,7.51300728407908,11.7478895187378,2.0,5.0,18.46,4.48753462603878,-32.5614013671875,1.27518129348755,0.0,2.0,0.0,1.0,0.43133157491684
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,11.6370506286621,-0.074646882712841,0.00889051333069801,1.98023068904877,2.68698358535767,-0.100369319319725,181.628890991211,0.0,0.0,9.5228672027588,0.260110318660736,-0.0783612951636314,0.0097953313961625,0.275412440299988,17.3216762542725,0.0,0.79778391122818,0.0,0.0,1.21997487545013,29.225736618042,4.0,0.0778457894921303,1.0,0.0596771985292435,1.0,6.0,76.1249008178711,3.18710446357727,228.0,9.88798713684082,17.6573753356934,0.0,502.508056640625,29.6060199737549,-0.368371039628983,3.00500011444092,0.319035589694977,-635.249755859375,0.0,1.53473019599915,-61.6045265197754,0.0,3.69101715087891,0.389827191829681,5.46671152114868,0.0,0.0,13.1816558837891,607.78271484375,0.0,0.485985606908798,0.0,0.340714544057846,0.0,0.0,0.145302444696426,0.43071711063385,134.0,0.0,372.848990440369,0.0252176038920879,0.192504540085793,6.0,77.575,0.0,4.4814,2.89746475219727,0.367213696241379,1.77911520004272,0.291666656732559,12.9486093521118,2.50705695152283,10.8432235717773,619.070007324219,8.91876316070557,34.9739608764648,178.235000610352,66.0509872436523,0.0,716.715026855469,35.3746070861816,7.42002296447754,12.5299997329712,76.7012634277344,5.76198387145996,520.0,13.8828172683716,143.923767089844,4.07086277008057,11.9985237121582,0.291356205940247,27.0,40.3363456726074,8.51693153381348,115.977783203125,0.0,0.0,0.0,5913.23291015625,9.5818338394165,15.5097017288208,0.0,5680.6748046875,2.0,10.0797109603882,0.181461408734322,197.938262939453,3583.46484375,8.34370040893555,0.0,250.225296020508,0.659285485744476,4.0,0.0,1.0,-242.815093994141,1301.45739746094,14.6501779556274,-0.833441138267517,2.0,6.72481441497803,963.542785644531,0.0,-0.0808245092630386,5.05574607849121,6.51899480819702,80.8254089355469,259.692993164062,1.61477410793304,0.940322816371918,3.38407611846924,6.0,328.293029785156,2.00999999046326,2.91401886940002,19.2208843231201,0.324377715587616,0.333333343267441,2.77244281768799,45.4860229492188,11.6370510396975,383.012176513672,2.33809995651245,1.0,-484.188018798828,2.68698347107438,10.0731582641602,1.0,0.0,12.53,0.757396449704142,-46.9550361633301,0.902343332767487,0.0,1.0,0.0,0.5,0.419459044933319
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,7.0,-0.106648869812489,0.245802968740463,0.229781717061996,2.34375,-0.0220172274857759,4.70393323898315,0.0,0.0,0.75,0.104480937123299,0.0825010687112808,0.260200530290604,0.0,1.0,1.0,6.0,0.0,2.0,0.0,0.25,0.0,-0.0363313965499401,0.0,0.0,0.0,1.0,32.1301002502441,0.0,38.0,1.06066012382507,1.55622899532318,0.0,76.2043075561523,0.400891870260239,-0.349392712116241,0.637000024318695,0.0,-45.5543899536133,0.0,0.0,-10.4959020614624,0.0,0.0,0.466159075498581,0.136530250310898,7.0,2.0,17.2716903686523,6.94614839553833,0.0,0.1204973757267,0.0,0.751144468784332,0.0,0.333333333333333,0.454244464635849,0.449028789997101,28.0,0.0,109.5149974823,0.0307166446000338,0.60404109954834,1.0,33.6194,0.0,0.9314,1.56066012382507,0.523036122322083,1.223965883255,0.353553384542465,0.0,0.0,0.0,319.019989013672,0.75,34.9693794250488,2.32372641563416,15.0727415084839,0.0,306.219024658203,8.6164779663086,0.0,0.0,10.1179227828979,0.0,46.0,6.25521373748779,6.44227266311646,0.0,11.9985771179199,0.584441304206848,20.0,20.7483081817627,3.92310404777527,8.85521221160889,0.0,0.0,0.0,381.983642578125,4.54182052612305,8.78575325012207,2.0,188.636016845703,0.0,1.46155202388763,0.10148011893034,70.4348831176758,102.967315673828,1.20267558097839,1.5,42.10546875,0.24885556101799,0.0,2.44948983192444,0.0,153.810409545898,14.9386167526245,2.88030242919922,-0.148764073848724,0.0,0.0,183.055541992188,0.0,-0.0342757999897003,0.0,5.4026575088501,19.9019222259521,230.014709472656,1.15624070167542,1.0,0.0,0.0,137.501159667969,1.78999996185303,2.20710682868958,9.40602111816406,0.5,0.5,0.0,0.0,7.0,23.3352069854736,-0.369500011205673,2.0,-13.9496202468872,2.34375,0.0,0.0,2.0,0.0,6.0,-3.21404480934143,1.44343972206116,0.0,0.0,0.0,1.0,0.164992839097977
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,10.0833330154419,-0.177005678415298,0.096683293581009,1.51374220848083,5.61224508285522,0.144118443131447,10.8078012466431,0.0,0.0,1.02022004127502,0.261169403791428,-0.0687424167990685,0.149196997284889,0.0,1.37377345561981,8.68816184997559,3.515625,0.0,3.0,0.0,1.54044008255005,2.55709981918335,-0.00669821258634329,2.0,0.0785690769553185,0.0,0.0,46.2974014282227,0.0,130.0,0.577858865261078,0.825392305850983,1.0,90.8003463745117,0.962945997714996,-0.267496585845947,1.94799995422363,0.0,-73.889762878418,0.0,0.0,-11.5127935409546,0.0,0.0,0.455777496099472,0.0911436080932617,5.0,2.0,23.8025188446045,23.3439636230469,0.0,0.315589785575867,1.0,0.796782314777374,0.0,0.25,0.517615854740143,0.648390233516693,52.0,0.0,170.171998023987,0.0262020956724882,0.770615994930267,0.0,51.3492,0.0,2.6734,0.402368932962418,0.514651477336884,1.61249148845673,0.0,0.0,0.117851130664349,0.0,709.030029296875,2.5710232257843,31.9720706939697,8.15037631988525,19.2622108459473,1.0,411.70751953125,16.1702175140381,1.70877695083618,,21.2254848480225,1.19206821918488,206.0,8.529953956604,20.8344020843506,0.485702246427536,11.8999996185303,0.328635334968567,29.0,31.977481842041,5.74569129943848,14.5020313262939,0.0,0.0,0.0,961.127075195312,4.31544828414917,9.94882488250732,4.0,1049.89172363281,0.0,2.9258987903595,0.320891827344894,159.071258544922,608.254516601562,2.08011984825134,0.0,129.445953369141,0.203217685222626,4.0,1.51917147636414,2.0,265.212524414062,47.8847160339355,5.23104000091553,-0.165370583534241,3.0,1.43685436248779,363.599090576172,0.333333343267441,-0.0257664564996958,0.983522832393646,5.82492971420288,23.220235824585,356.012878417969,1.04493391513824,0.921430945396423,0.418756365776062,0.0,289.709320068359,2.11999988555908,0.223606795072556,11.7074432373047,0.0,0.428571432828903,0.0559016987681389,35.1057014465332,10.0833333333333,40.5707969665527,-0.301899999380112,7.0,-33.0149230957031,5.61224489795918,9.40595722198486,3.0,3.0,45.61,3.515625,-5.14406824111938,1.48804485797882,0.0,3.0,0.0,0.75,0.208221346139908
+InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,20.3136005401611,-0.282973170280457,0.0438065454363823,0.150312542915344,9.08734703063965,0.0534510537981987,25.1074542999268,3.0,1.0,4.75842714309692,0.238312542438507,-0.342015713453293,0.289839178323746,0.0481125228106976,7.37516307830811,3.34538722038269,4.60117721557617,0.0,8.0,0.0721687823534012,8.31999588012695,9.95123195648193,0.544021427631378,2.0,0.0780645906925201,3.0,0.0,93.6939010620117,0.113803200423717,437.0,2.90659403800964,3.50545406341553,1.0,349.044891357422,2.65460801124573,-0.348780900239944,3.57299995422363,0.117851130664349,-730.625854492188,0.0,0.210300281643867,-33.3399772644043,0.0,0.367546856403351,0.347890794277191,0.101697206497192,6.0,5.0,37.3157958984375,148.154876708984,0.75,0.249765694141388,0.0,0.57740044593811,0.0,0.32,0.370513826608658,1.20862305164337,120.0,0.0,308.207992553711,0.0275673717260361,0.834201335906982,0.0,91.9362,2.0,4.0218,1.83119428157806,0.301628053188324,7.27712440490723,0.144337564706802,5.9316611289978,0.46597146987915,1.4816472530365,2257.06005859375,6.72612142562866,16.0007915496826,16.7304592132568,27.8178520202637,0.0,761.469848632812,28.0445728302002,4.59790468215942,,39.2625007629395,2.92516112327576,1387.0,15.1410646438599,44.0101127624512,1.93724417686462,11.9989995956421,0.166146785020828,52.0,55.7582054138184,8.41655445098877,46.190746307373,1.0,0.0,0.57235711812973,2417.63452148438,6.38476419448853,10.7492237091064,4.0,2426.97827148438,5.0,5.20592308044434,0.113800436258316,393.89599609375,2149.87646484375,3.02591371536255,1.41252958774567,824.508850097656,0.42259955406189,4.0,5.77135133743286,2.0,127.857330322266,307.171203613281,18.8061466217041,-0.8845916390419,11.0,1.62491834163666,1728.88464355469,5.83828783035278,-0.0403657555580139,0.915609657764435,5.07008409500122,56.1091690063477,476.902221679688,1.09987080097198,0.921935379505157,0.490573167800903,2.0,998.258728027344,2.77999997138977,1.21936345100403,22.7691898345947,0.144337564706802,0.454545468091965,0.237589150667191,64.4772186279297,20.3136,288.292602539062,-0.318899989128113,3.0,-603.458312988281,9.08734693877551,0.563068926334381,5.0,8.0,73.59,4.60117700316885,-27.5370559692383,1.02003264427185,0.333333343267441,6.0,0.0,0.833333313465118,0.602609217166901
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,21.043478012085,-0.0960025191307068,0.163820758461952,0.0,11.5362663269043,-0.0349220894277096,17.4090118408203,0.0,1.0,2.55430054664612,0.249142155051231,-0.184261217713356,0.239738389849663,0.0,4.82684516906738,5.75488233566284,7.18367338180542,0.0,9.0,0.0360843911767006,5.99905204772949,13.1906394958496,0.00995975360274315,2.0,0.0715024992823601,1.0,1.0,95.9421997070312,0.0730204954743385,489.0,1.61959934234619,2.58987092971802,2.0,182.516677856445,2.71071481704712,-0.374810844659805,4.64900016784668,0.0,-301.460571289062,0.0,0.0555555559694767,-29.1314678192139,0.25,0.182469829916954,0.468059837818146,0.0500864386558533,9.0,3.0,34.2953834533691,84.8525390625,0.400000005960464,0.197330638766289,1.0,0.722441792488098,0.0,0.391304347826087,0.602902889251709,1.19324827194214,104.0,0.0,333.710993766785,0.028151573613286,0.824467360973358,1.0,96.3467,1.0,4.0041,1.24198162555695,0.377652436494827,4.17360830307007,0.0,6.38240623474121,0.212690398097038,0.0,1895.06005859375,5.82631206512451,34.9688529968262,10.3834457397461,39.5239028930664,0.0,610.561279296875,30.0072345733643,3.69288873672485,80.6999969482422,38.4522018432617,2.64937853813171,1350.0,15.6354246139526,39.2750930786133,1.58150470256805,11.9884510040283,0.177692741155624,49.0,55.8426170349121,9.55563259124756,45.6403388977051,1.0,0.0,0.0,2210.35717773438,7.57154893875122,10.8421058654785,5.0,2331.06860351562,4.0,5.01460123062134,0.101528771221638,312.391998291016,2223.56665039062,3.84466648101807,0.408528983592987,515.974060058594,0.277558177709579,5.0,4.23978900909424,2.0,292.546508789062,225.855224609375,12.1730585098267,-0.458439439535141,8.0,2.14187836647034,1086.11657714844,3.93523001670837,-0.0443010330200195,1.45473980903625,5.35697031021118,47.6433753967285,475.063201904297,2.85195755958557,0.92849749326706,0.847343504428864,2.0,784.656066894531,2.67000007629395,0.999350070953369,18.5119094848633,0.0,0.466666668653488,0.0581814795732498,47.0186042785645,21.0434782608696,120.01929473877,0.223800003528595,6.0,-198.234390258789,11.5362663495838,1.81671500205994,5.0,9.0,80.7,7.18367346938776,-19.1562671661377,1.448615193367,0.0,5.0,0.0,0.875,0.419388145208359
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,20.3136005401611,-0.362083852291107,0.0748405605554581,6.06096172332764,9.62975788116455,0.186341911554337,18.7239646911621,4.0,0.0,3.5387556552887,0.306163907051086,-0.0424199961125851,0.231005564332008,0.0,4.65104818344116,10.4750785827637,6.68244552612305,0.0,7.0,0.111111111938953,5.66813182830811,12.3311290740967,-0.119259305298328,3.0,0.111091911792755,3.0,0.0,92.5934982299805,0.0932705029845238,519.0,1.88816690444946,2.16108584403992,1.0,209.261901855469,2.16405510902405,-0.339600950479507,2.72300004959106,0.0,-375.031585693359,0.0,0.16666667163372,-28.9546165466309,0.0,0.218443363904953,0.239108845591545,1.51388418674469,7.0,3.0,38.5493812561035,80.4922409057617,1.10520946979523,0.27061539888382,0.0,0.705423414707184,0.0,0.28,0.607464611530304,1.2642343044281,118.0,0.0,324.271993637085,0.0450813062489033,0.634081661701202,0.0,95.9615,0.0,4.7849,2.33649563789368,0.412123382091522,4.32534027099609,0.288675129413605,2.10257887840271,0.516346037387848,1.11104762554169,2049.05004882812,5.7846508026123,31.9720726013184,12.9973125457764,33.2256278991699,0.0,631.46435546875,33.9975662231445,4.62201595306396,63.9700012207031,41.987621307373,2.99884748458862,1515.0,15.0770893096924,42.4368362426758,2.08542537689209,11.8900003433228,0.18944451212883,50.0,56.8846168518066,8.88961791992188,40.8866729736328,0.0,0.0,0.965489387512207,2380.26635742188,7.49029874801636,10.2475137710571,4.0,2302.57055664062,5.0,4.49201726913452,0.170791789889336,355.986755371094,2025.26916503906,3.08753371238708,1.13389337062836,637.986572265625,0.294576555490494,6.0,6.1673264503479,2.0,291.858245849609,177.994873046875,22.7499504089355,-0.527929425239563,7.0,2.13424253463745,1273.12097167969,2.88597559928894,-0.0407592169940472,1.12639367580414,4.47524547576904,60.9795684814453,501.120147705078,1.40131211280823,0.888908088207245,0.688834369182587,2.0,898.08935546875,3.0,1.65282416343689,32.0249519348145,0.25,0.5,0.277777791023254,78.9177017211914,20.3136,148.655899047852,1.23039996623993,5.0,-266.415710449219,9.62975778546713,0.32370987534523,4.0,7.0,63.97,6.68244575936884,-20.5688400268555,1.25869679450989,0.0,4.0,0.0,1.0,0.485722661018372
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,18.3402652740479,-0.507993102073669,0.0737462416291237,1.53352344036102,7.71349859237671,0.295601844787598,18.6963844299316,3.0,0.0,4.31266307830811,0.316287159919739,-0.150184988975525,0.20689769089222,0.0,7.00342512130737,2.67153358459473,4.30839014053345,1.0,6.0,0.0368140190839767,8.79353618621826,8.54165935516357,0.0664825364947319,3.0,0.138944134116173,4.0,1.0,92.9802017211914,0.0788334086537361,385.0,2.48740100860596,3.54669260978699,1.0,190.372406005859,3.33801746368408,-0.30944961309433,3.89599990844727,0.0,-333.250762939453,0.0,0.113402299582958,-30.4527988433838,0.0,0.335741549730301,0.448706328868866,9.07093906402588,9.0,2.0,32.8733139038086,75.9026260375977,0.759835660457611,0.289517045021057,0.0,0.694288671016693,1.0,0.260869565217391,0.603448510169983,1.21536648273468,112.0,0.0,346.642994880676,0.0311405248939991,0.853837668895721,1.0,90.622,0.0,5.0817,2.05425262451172,0.433020621538162,3.86823892593384,0.176776692271233,7.13593721389771,0.393802672624588,0.0,1059.07995605469,6.36672449111938,34.9688529968262,13.4493579864502,45.3632659912109,0.0,536.1962890625,40.1349906921387,4.37340593338013,,55.0638046264648,3.2591712474823,1075.0,14.8877849578857,61.4093551635742,2.07237887382507,11.8500003814697,0.176204532384872,38.0,48.0286865234375,9.64937591552734,52.1640510559082,1.0,0.0,1.85314404964447,2202.57666015625,7.67352199554443,10.135853767395,5.0,2285.8232421875,6.0,5.73694658279419,0.180602863430977,269.23095703125,1905.16931152344,4.12018251419067,0.355689316987991,471.294281005859,0.305711328983307,0.0,3.3372859954834,0.0,241.974700927734,166.330917358398,12.0756587982178,-0.535153925418854,16.0,1.95054578781128,1090.08312988281,3.42695283889771,-0.0489029176533222,1.23035418987274,4.92759943008423,49.844612121582,432.347106933594,1.37878811359406,0.861055850982666,0.727717161178589,0.0,756.832397460938,2.11999988555908,1.42041003704071,19.3918113708496,0.111803397536278,0.454545468091965,0.147585853934288,86.5232238769531,18.3402646502836,118.548606872559,3.01180005073547,2.0,-207.521743774414,7.71349862258953,1.37997889518738,5.0,6.0,99.8,4.30839002267574,-18.9635524749756,1.48517549037933,0.0,6.0,0.0,0.833333313465118,0.690035998821259
+InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,19.7530860900879,-0.504295825958252,0.0907710939645767,0.621313333511353,9.27392292022705,0.0549070164561272,22.4258232116699,4.0,0.0,0.0,1.11049997806549,0.113902553915977,0.248425006866455,0.0,0.0,5.89623022079468,5.48960304260254,0.0,7.0,0.0,0.0,15.9666213989258,-0.0925586894154549,4.0,0.132811889052391,3.0,1.0,35.9766006469727,0.0,649.0,0.0,0.0,1.0,324.553680419922,0.0,0.889999985694885,4.57600021362305,0.0,-684.530456542969,0.0,0.0,-37.2608947753906,0.0,0.0,0.498720973730087,0.191668838262558,8.0,3.0,28.2865180969238,124.065704345703,0.854574024677277,0.245602920651436,0.0,0.637383580207825,0.0,0.259259259259259,0.557305812835693,1.34433376789093,128.0,0.0,345.652991294861,0.0498394072055817,0.623160779476166,1.0,92.258,1.0,4.6039,0.0,0.401150822639465,5.57113552093506,0.0,6.3105092048645,0.0,0.0,1336.06994628906,0.0,34.9688987731934,14.8190717697144,36.9450874328613,0.0,776.162048339844,32.2729339599609,0.0,0.0,47.5447273254395,0.0,1795.0,3.26778674125671,44.9360733032227,0.0,11.8900003433228,0.180640920996666,42.0,50.3054809570312,1.38389337062836,39.0352897644043,1.0,0.0,1.18558597564697,58.8698501586914,0.566946685314178,8.66629981994629,3.0,23.4958324432373,10.0,0.321428567171097,0.149669989943504,510.597930908203,0.0,0.0,0.200000002980232,1076.92456054688,0.362616419792175,1.0,2.34933185577393,0.0,245.925704956055,314.550109863281,39.9255638122559,-0.76481020450592,17.0,0.0,1887.75366210938,2.53746485710144,-0.041630744934082,0.0,4.40619993209839,81.8688125610352,570.479370117188,2.03561663627625,0.867188096046448,0.0,1.0,1203.22314453125,2.67000007629395,0.0,44.6079177856445,0.0,0.5,0.0,118.871032714844,19.7530864197531,290.486297607422,0.437799990177155,1.0,-612.677429199219,9.27392257121987,1.22952318191528,5.0,7.0,70.79,5.48960302457467,-33.3497352600098,1.45717763900757,0.0,6.0,0.0,1.0,0.81884217262268
+InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,14.9173555374146,-0.105069108307362,0.0493010096251965,0.216227993369102,6.40582704544067,-0.0434490218758583,13.5183782577515,8.0,1.0,3.38791513442993,0.0395147725939751,0.114865086972713,0.401591598987579,0.0,4.69767761230469,10.9025850296021,3.12244892120361,0.0,3.0,0.0897882133722305,7.47892236709595,15.4046936035156,-0.0619923993945122,2.0,0.0066020367667079,0.0,0.0,98.2141036987305,0.196149662137032,276.0,2.30971956253052,2.67976403236389,0.0,156.518981933594,3.764084815979,-0.341776251792908,2.55100011825562,0.0,-176.445007324219,0.0,0.212027594447136,-9.8910312652588,0.0,0.374451249837875,0.393390834331512,3.43620371818542,6.0,3.0,28.1041393280029,48.8641090393066,0.0,0.161830544471741,1.0,0.705166459083557,0.0,0.136363636363636,0.506360948085785,0.794939339160919,106.0,0.0,264.267995834351,0.0338208898901939,0.820053517818451,0.0,85.2199,0.0,2.8873,1.31061720848083,0.294635027647018,5.42886686325073,0.0,4.25141477584839,0.482896149158478,0.0,1384.03002929688,5.94272804260254,31.9720726013184,7.42304134368896,26.847728729248,2.0,527.367614746094,26.3366813659668,5.35469436645508,,38.8424377441406,3.85489821434021,744.0,13.0224313735962,42.9835205078125,2.88574624061584,11.9933195114136,0.270503222942352,40.0,48.3558616638184,7.78111124038696,35.0064659118652,0.0,0.0,0.0,3012.64428710938,6.54452657699585,11.9574518203735,2.0,3159.61279296875,12.0,4.99063062667847,0.0564989633858204,198.733932495117,2657.23706054688,3.50111675262451,1.14471423625946,224.034225463867,0.29483351111412,1.0,4.52629566192627,0.0,217.83447265625,89.240348815918,9.53159046173096,-0.332367986440659,13.0,2.78763628005981,598.456420898438,3.70326042175293,-0.0186316519975662,1.88708662986755,6.15142345428467,27.845609664917,374.353454589844,0.666469693183899,0.993397951126099,1.23440515995026,1.0,422.011413574219,3.0,1.00248289108276,17.9545783996582,0.0,0.5,0.319504827260971,3.5048394203186,14.9173553719008,83.0916213989258,1.85370004177094,1.0,-93.669792175293,6.40582726326743,0.573622345924377,2.0,3.0,32.98,3.12244897959184,-5.25087594985962,1.19438683986664,0.0,1.0,0.0,1.0,0.172241374850273
+InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,26.0740737915039,-0.286703169345856,0.113195523619652,1.39475691318512,11.8231449127197,0.0766535773873329,24.2229270935059,8.0,2.0,5.43442344665527,0.293621063232422,-0.0742662027478218,0.298267602920532,0.0,9.21645927429199,10.734148979187,5.55555534362793,0.0,8.0,0.0841758325695992,15.0096607208252,33.7646026611328,0.14710733294487,4.0,0.0694307163357735,2.0,0.0,141.991592407227,0.174879387021065,698.0,2.23819994926453,3.29401206970215,1.0,167.853103637695,4.55084323883057,-0.312450170516968,3.85999989509583,0.0,-358.799896240234,0.0,0.239805370569229,-18.203556060791,0.0,0.583110213279724,0.413636237382889,6.61261224746704,5.0,2.0,41.0926246643066,161.898330688477,0.534522473812103,0.191402658820152,0.0,0.793822467327118,0.0,0.222222222222222,0.500079870223999,1.69686114788055,174.0,0.0,412.318989753723,0.0347765237092972,0.703407526016235,0.0,134.1029,2.0,6.6296,2.02921557426453,0.301703035831451,7.22491455078125,0.0,21.5527992248535,0.659648358821869,0.0,3568.05004882812,10.6349401473999,15.9969387054443,14.256085395813,36.043384552002,0.0,757.594360351562,38.3251991271973,9.35653400421143,,55.0962257385254,6.97695541381836,2882.0,20.0422172546387,64.3180313110352,5.64126348495483,11.8900003433228,0.145988583564758,65.0,75.2233734130859,11.686375617981,67.7602233886719,1.0,0.0,0.142857149243355,4672.23779296875,8.31336688995361,13.1529150009155,8.0,5420.6611328125,12.0,6.05711126327515,0.137307420372963,526.137756347656,5398.64599609375,4.57508230209351,1.07377099990845,1124.66284179688,0.206177547574043,0.0,8.65117359161377,0.0,478.413055419922,468.536987304688,23.04953956604,-0.440721541643143,15.0,3.44843506813049,1740.24719238281,10.6930046081543,-0.0223598163574934,2.15418767929077,4.98966073989868,46.515796661377,646.266174316406,2.74192690849304,0.930569291114807,1.47931492328644,1.0,1381.44738769531,3.99000000953674,0.98686808347702,28.3122386932373,0.0,0.461538463830948,0.221201434731483,56.5248832702637,26.0740740740741,136.652450561523,2.5715000629425,3.0,-292.105926513672,11.8231449442522,0.345079898834229,5.0,8.0,59.59,5.55555555555556,-14.8198661804199,1.21541917324066,0.125,5.0,0.0,0.857142865657806,0.49361190199852
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,14.0625,-0.390625298023224,0.0282313823699951,0.378338575363159,6.07438039779663,0.355043709278107,14.9420146942139,3.0,0.0,3.1469931602478,0.297480672597885,-0.244541853666306,0.22742772102356,0.0,4.06688451766968,1.65096366405487,3.76923084259033,1.0,5.0,0.0240562614053488,3.82047152519226,5.85380077362061,0.0252142790704966,2.0,0.061216551810503,3.0,0.0,77.7763977050781,0.0633399710059166,216.0,2.65207195281982,2.82376384735107,0.0,107.958587646484,2.13525128364563,-0.312517106533051,3.17499995231628,0.0,-130.912109375,0.0,0.0680413842201233,-13.9796762466431,0.0,0.164266422390938,0.61474871635437,7.04424667358398,7.0,0.0,30.7661056518555,43.920036315918,0.0,0.308255672454834,1.0,0.784361779689789,1.0,0.3125,0.573874294757843,0.95112818479538,76.0,0.0,263.214999198914,0.034048356115818,0.878511011600494,0.0,72.117,0.0,4.2636,1.53326976299286,0.219255968928337,3.39822840690613,0.176776692271233,1.65096366405487,0.117851130664349,0.0,721.059997558594,3.59786796569824,31.9734268188477,11.1219520568848,36.2293281555176,0.0,469.998962402344,33.5265502929688,2.32143664360046,94.8899993896484,40.7328796386719,1.56483840942383,457.0,12.2479257583618,38.8331260681152,0.918375849723816,11.9984607696533,0.256897121667862,31.0,39.4378967285156,8.38210678100586,28.1595859527588,0.0,0.0,1.5,1447.74206542969,7.03209018707275,10.7445840835571,1.0,1386.08984375,5.0,5.3755087852478,0.245280534029007,196.598114013672,1044.61938476562,2.69900560379028,0.949914276599884,238.397659301758,0.215638220310211,0.0,2.89319920539856,0.0,284.729644775391,74.8052291870117,8.53412628173828,-0.26148596405983,11.0,1.41643667221069,607.091430664062,3.31403422355652,-0.0279232300817966,0.955671787261963,4.79400968551636,31.0258769989014,392.688232421875,0.421833723783493,0.938783466815948,0.682068347930908,0.0,476.179321289062,1.89999997615814,1.30202662944794,17.0462017059326,0.111803397536278,0.444444447755814,0.102062076330185,30.6478729248047,14.0625,54.0491256713867,2.65409994125366,0.0,-65.5407333374023,6.07438016528926,4.11167001724243,5.0,5.0,94.89,3.76923076923077,-6.99888038635254,1.40787899494171,0.0,5.0,0.0,0.800000011920929,0.433395177125931
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,5.14285707473755,-0.123790875077248,0.0444229952991009,,2.34375,-0.113162949681282,16.5263137817383,3.0,0.0,0.492799282073975,0.203258097171783,0.13036136329174,0.156191140413284,0.039283711463213,0.594861328601837,3.30192732810974,1.1851851940155,0.0,1.0,0.0226804614067078,0.20412415266037,2.82842707633972,-0.0509975180029869,1.0,,0.0,0.0,7.91300010681152,0.00925925932824612,44.0,0.106345199048519,0.100116394460201,1.0,,0.0185185186564922,-0.39732152223587,1.057000041008,0.144337564706802,,0.0,0.102062076330185,,0.0,0.102062076330185,0.388088941574097,0.120062246918678,2.0,0.0,7.24682807922363,45.6946144104004,0.333333343267441,0.349539399147034,0.0,,0.0,0.142857142857143,0.594099104404449,,30.0,0.0,92.0529975891113,,,0.0,24.0955,0.0,1.0921,0.20412415266037,0.312454968690872,2.58126378059387,0.0,0.0,0.0,0.0,79.0199966430664,1.41861128807068,16.0007247924805,13.210901260376,8.54893779754639,0.0,,7.99627590179443,0.492799282073975,30.2099990844727,9.32836818695068,0.20412415266037,43.0,3.62589764595032,5.10656118392944,0.0,11.9939661026001,,11.0,13.0711717605591,1.91954565048218,2.66418385505676,1.0,0.0,0.0,260.798461914062,1.13327074050903,6.5589337348938,1.0,100.654312133789,0.0,0.659336924552917,,,39.8707580566406,0.358319312334061,0.0,,,3.0,0.0,0.0,,87.255989074707,,,7.0,0.084078885614872,,0.0,,0.0185185186564922,3.51624727249146,,,0.734148383140564,,0.0,0.0,,1.78999996185303,0.0680413842201233,,0.0,0.5,0.0,,5.14285714285714,,-0.346500009298325,0.0,,2.34375,,1.0,1.0,30.21,1.18518518518519,,1.29464304447174,0.0,2.0,0.0,1.0,0.315179973840714
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,11.7959184646606,-0.0604964196681976,0.238618582487106,0.0,2.72000002861023,-0.0944367721676826,6.59108591079712,0.0,0.0,9.21731758117676,0.26024717092514,-0.0868241041898727,0.302525460720062,0.182427614927292,16.6110553741455,0.0,0.83044981956482,0.0,0.0,1.07180058956146,28.1779117584229,0.0,-0.169190511107445,1.0,0.0671014040708542,1.0,7.0,73.127197265625,2.98768639564514,197.0,9.6491298675537,17.0198230743408,0.0,389.621551513672,28.459321975708,-0.366466343402863,3.03200006484985,0.226050779223442,-535.560729980469,0.0,1.37237286567688,-64.6200256347656,0.0,3.53014969825745,0.443131983280182,9.23065948486328,0.0,0.0,10.3220348358154,13.9230928421021,0.0,0.0941419750452042,0.0,0.286143511533737,0.0,0.0,0.465137004852295,0.393323242664337,122.0,0.0,384.279990196228,0.0200927834957838,0.524101436138153,7.0,75.619,0.0,4.4527,2.81774926185608,0.339837491512299,1.99397134780884,0.291666656732559,10.3828754425049,2.49078512191772,10.324803352356,370.079986572266,7.89039039611816,34.9749450683594,3.02435922622681,72.7637405395508,0.0,509.17431640625,35.3263473510742,6.4073224067688,,76.604736328125,4.55419635772705,450.0,13.7322540283203,151.378875732422,2.80892705917358,11.9985313415527,0.266569197177887,23.0,36.995964050293,8.02175521850586,126.906349182129,0.0,0.0,0.0,5466.4765625,8.96680164337158,15.5745115280151,0.0,5422.49462890625,2.0,9.29954814910889,0.166993767023087,85.2408905029297,3179.0166015625,7.39456701278687,0.0,117.16926574707,0.713856518268585,4.0,0.0,0.0,-233.444961547852,29.9986591339111,5.9855523109436,-0.981243193149567,2.0,5.76122808456421,750.235778808594,0.0,-0.11839547008276,3.93559432029724,7.07958555221558,75.5866317749023,156.17658996582,1.57275557518005,0.932898581027985,2.25379371643066,5.0,214.675094604492,1.67999994754791,2.86007118225098,10.9666042327881,0.324377715587616,0.333333343267441,2.7668342590332,36.6238212585449,11.7959183673469,212.654708862305,3.03819990158081,0.0,-292.308044433594,2.72,9.7627820968628,1.0,0.0,12.53,0.783673469387755,-35.2694892883301,1.24810647964478,0.0,1.0,0.0,0.5,0.476218432188034
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,8.10000038146973,-0.0354303121566772,0.154574796557426,0.592302620410919,2.55999994277954,-0.0288949124515057,6.40849161148071,0.0,0.0,1.60760700702667,0.155949324369431,0.0151210743933916,0.28875207901001,0.0,3.65504050254822,1.5,2.28571438789368,0.0,0.0,0.0360843911767006,3.25038290023804,4.1601676940918,-0.0129277408123016,1.0,0.135040178894997,0.0,0.0,42.6464004516602,0.122984565794468,70.0,1.14101088047028,2.11472511291504,1.0,78.5354080200195,1.65225005149841,-0.294357568025589,1.98199999332428,0.0,-46.8025550842285,0.0,0.0589255653321743,-15.4506196975708,0.0,0.235702261328697,0.401405066251755,3.79821109771729,0.0,0.0,16.2628974914551,11.9683408737183,0.0,0.167504832148552,0.0,0.778467178344727,0.0,0.0,0.491937577724457,0.463921368122101,50.0,0.0,124.097996711731,0.0240518618375063,0.639502584934235,0.0,41.779,0.0,2.3218,1.78445708751678,0.348813265562057,1.85046541690826,0.25,0.5,0.0,1.0,486.010009765625,2.82353281974792,15.9949169158936,3.56743502616882,10.7744693756104,0.0,306.636138916016,10.3320922851562,1.02022004127502,17.0699996948242,15.6641836166382,0.888071179389954,109.0,6.8998122215271,11.6641836166382,0.0,11.8999996185303,0.49388512969017,24.0,25.9771022796631,3.69568800926208,10.3283681869507,0.0,0.0,0.0,873.716613769531,3.97477006912231,9.56506633758545,3.0,624.490844726562,2.0,1.81756365299225,0.261582762002945,97.835189819336,376.789611816406,1.66589295864105,0.94494080543518,58.3041076660156,0.221532836556435,2.0,3.57165241241455,3.0,197.438293457031,24.9161376953125,3.0227587223053,-0.132020741701126,4.0,0.580510377883911,211.266906738281,2.40187382698059,-0.0435831397771835,0.415213376283646,4.75880908966064,23.9772243499756,275.973693847656,0.99059134721756,0.864959836006165,0.0,0.0,164.464340209961,2.33999991416931,1.49456429481506,8.52660369873047,0.25,0.25,0.0,47.8729705810547,8.1,27.841516494751,1.94889998435974,2.0,-16.5919322967529,2.56,23.6437492370605,1.0,0.0,17.07,2.28571428571429,-5.47738552093506,1.24215590953827,0.0,1.0,0.0,0.333333343267441,0.124263778328896
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,7.11111116409302,-0.0894230082631111,0.0133486650884151,4.9583158493042,3.23966932296753,0.00474289432168007,7.42680358886719,4.0,0.0,0.901047587394714,0.114253610372543,0.000949233944993466,0.214877143502235,0.0,0.937443673610687,3.30192732810974,2.0,0.0,1.0,0.0277777779847383,1.06903564929962,5.65685415267944,-0.0266120228916407,1.0,0.146386414766312,1.0,0.0,41.1491012573242,0.027377737686038,77.0,0.257719904184341,0.228162154555321,0.0,128.808685302734,0.194155588746071,-0.348693430423737,0.564000010490417,0.0,-102.414726257324,0.0,0.0833333358168602,-21.452220916748,0.0,0.142258897423744,0.429859697818756,0.0852056071162224,2.0,0.0,11.0948629379272,9.8735694885254,0.0,0.328830629587173,0.0,0.681558132171631,0.0,0.111111111111111,0.531623065471649,0.541901230812073,40.0,0.0,114.082997322083,0.0497777834534645,0.796020925045013,0.0,37.4064,0.0,1.2774,0.492799282073975,0.124769620597363,1.59585046768188,0.0,0.333333343267441,0.0,0.0,252.020004272461,1.73736357688904,15.9949169158936,5.73181533813477,10.1344566345215,0.0,345.283874511719,9.8303689956665,1.37377345561981,35.25,11.9965543746948,0.686886727809906,90.0,5.29499959945679,9.99655437469482,0.117851130664349,11.8500003814697,0.438508450984955,18.0,20.2231369018555,2.72241473197937,4.49827718734741,0.0,0.0,0.0,507.394927978516,1.77315974235535,7.47901391983032,0.0,383.210327148438,6.0,1.11580193042755,0.156082570552826,111.51488494873,151.576354980469,0.603910386562347,0.0,88.6645660400391,0.318441867828369,0.0,1.15470051765442,0.0,146.879318237305,18.2071990966797,8.14452075958252,-0.253190517425537,8.0,0.368831038475037,321.611968994141,0.63245552778244,-0.0530343540012836,0.133322894573212,4.69465160369873,41.5871696472168,275.688018798828,0.0991379171609879,0.85361361503601,0.0226804614067078,0.0,219.197265625,2.00999999046326,0.164266422390938,20.1349487304688,0.0,0.5,0.0,59.2128219604492,7.11111111111111,52.1026878356934,-0.291900008916855,0.0,-41.4264183044434,3.2396694214876,8.5169677734375,2.0,1.0,35.25,2.0,-8.67735290527344,1.0862523317337,0.0,2.0,0.0,1.0,0.165842816233635
+InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,16.0,-0.526826977729797,0.154905244708061,0.049451120197773,9.0740737915039,0.434124976396561,12.2062520980835,0.0,1.0,2.32490611076355,0.372496455907822,-0.296094715595245,0.230156138539314,0.0,2.19573354721069,2.94168281555176,7.86419773101807,1.0,9.0,0.0,1.00084137916565,1.59054148197174,0.043993778526783,5.0,0.128052592277527,2.0,0.0,69.2175979614258,0.0,260.0,1.0506591796875,1.03830122947693,1.0,126.888740539551,0.658185184001923,-0.348567008972168,0.861000001430511,0.0,-210.592697143555,1.0,0.0,-25.604642868042,0.111111111938953,0.0,0.358917742967606,1.01747572422028,16.0,3.0,35.5477256774902,40.5917701721191,0.942809045314789,0.211203962564468,2.0,0.751221776008606,0.0,0.6,0.53222781419754,1.24677586555481,66.0,1.0,269.198999404907,0.0350197330117226,0.745686650276184,0.0,72.0123,0.0,2.8301,1.215451836586,0.415386945009232,2.80934405326843,0.176776692271233,0.0,0.0,0.0,849.080017089844,2.20580697059631,31.9730739593506,7.50609588623047,37.3637847900391,0.0,444.734649658203,34.5287055969238,1.25796437263489,128.529998779297,38.7902221679688,0.801126778125763,572.0,11.568244934082,33.8709602355957,0.507341325283051,11.9962921142578,0.209964796900749,34.0,39.8202743530273,7.30654335021973,26.2208728790283,1.0,0.0,0.5,946.649291992188,5.81087112426758,9.9521827697754,3.0,897.845947265625,0.0,4.6453914642334,0.224417462944984,195.429229736328,728.679748535156,3.03185987472534,0.382096260786057,324.346923828125,0.248778238892555,1.0,2.21705102920532,0.0,256.270080566406,92.6699752807617,9.11033248901367,-0.41288834810257,4.0,2.16668128967285,846.507751464844,0.550321221351624,-0.0502004995942116,1.51986491680145,4.37999153137207,43.4663734436035,383.158843994141,1.89081251621246,0.871947407722473,0.960879385471344,0.0,635.9150390625,1.46000003814697,0.527374505996704,17.8617305755615,0.05592967197299,0.454545468091965,0.0,65.3129196166992,16.0,64.7192916870117,1.00870001316071,4.0,-107.412300109863,9.07407407407407,3.71330618858337,7.0,9.0,128.53,7.8641975308642,-13.0595855712891,1.30653250217438,0.0,7.0,1.0,0.833333313465118,0.619730472564697
+InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,41.1694107055664,-0.405217409133911,0.0549634993076324,0.0344750955700874,18.5562133789062,0.0900684148073196,34.2157859802246,16.0,3.0,9.18268394470215,0.315388888120651,0.00338905141688883,0.403284907341003,0.0,12.594898223877,0.0,11.2753019332886,0.0,13.0,0.143186122179031,16.6603031158447,47.9925193786621,0.018142132088542,9.0,0.053387425839901,0.0,0.0,219.49870300293,0.170461356639862,1794.0,3.86987400054932,4.62934112548828,4.0,350.578735351562,5.17037343978882,-0.302183538675308,2.77600002288818,0.0,-1205.57666015625,0.0,0.416666656732559,-44.1736526489258,1.77920365333557,0.489859610795975,0.451329678297043,15.1756992340088,4.0,2.0,65.89990234375,316.589324951172,0.0,0.156313687562943,0.0,0.664308249950409,0.0,0.240740740740741,0.396594196557999,2.28443551063538,264.0,2.0,670.577987670898,0.0324385203421116,0.910286664962769,0.0,198.2655,0.0,7.1504,5.20675182342529,0.354588270187378,13.7987098693848,0.577350258827209,9.47722816467285,1.36602544784546,0.0,6959.10986328125,14.1782999038696,31.9735298156738,18.5364570617676,67.9822845458984,3.0,988.592163085938,74.1736373901367,11.7683525085449,135.220001220703,92.9803619384766,7.80030679702759,11070.0,29.5560646057129,95.3260955810547,6.47599363327026,11.9989995956421,0.0869698524475098,93.0,111.224098205566,17.9908847808838,93.827537536621,0.0,0.0,0.0,7014.72900390625,13.9675970077515,12.9707698822021,6.0,7452.73193359375,24.0,9.73105144500732,0.0857325345277786,724.535034179688,7174.6376953125,6.65281009674072,0.622772395610809,2491.54467773438,0.335691750049591,1.0,11.5299348831177,0.0,343.189666748047,831.828430175781,35.3794288635254,-1.15438306331635,20.0,4.62295722961426,3591.32055664062,5.55773210525513,-0.0422978661954403,2.68895220756531,6.05078554153442,78.0507278442383,693.768432617188,1.88061940670013,0.94661259651184,1.8893837928772,1.0,2385.74365234375,4.53999996185303,2.14458537101746,33.8770751953125,0.0646305605769157,0.5,0.376815944910049,55.7550048828125,41.1694101508916,366.125915527344,3.89560008049011,4.0,-1259.04052734375,18.5562130177515,0.412397265434265,6.0,13.0,142.08,11.2753019575177,-46.1326293945312,1.20251214504242,0.0,8.0,0.0,1.0,0.655428171157837
+InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,11.0,-0.145805135369301,0.148109972476959,0.499428510665894,4.13265323638916,-0.0699492841959,7.29348468780518,0.0,2.0,1.95710682868958,0.347608089447021,0.0819326117634773,0.180120512843132,0.0,1.2663459777832,1.0,6.40000009536743,1.0,4.0,0.0,1.49401688575745,2.14913988113403,-0.0518928803503513,5.0,0.513861894607544,0.0,0.0,30.2665996551514,0.0,96.0,0.600189387798309,0.415953755378723,2.0,131.873550415039,0.436566859483719,-0.34190246462822,-3.4210000038147,0.0,-205.920028686523,0.0,0.0,-40.1373901367188,1.44224953651428,0.0,0.494602024555206,5.17744493484497,11.0,4.0,21.8544845581055,13.1483402252197,0.0,0.253827124834061,0.0,0.632068872451782,0.0,0.4,0.5136479139328,0.986972987651825,48.0,2.0,169.031997680664,0.0563384890556335,0.789213120937347,0.0,39.7369,0.0,-2.3629,2.12969565391541,0.567793369293213,1.31370615959167,0.353553384542465,1.0,0.235702261328697,0.0,374.059997558594,0.99401694536209,30.973762512207,4.89954042434692,20.1082782745361,0.0,174.241180419922,18.8585510253906,0.849679350852966,110.430000305176,19.4526996612549,0.5,172.0,6.45099401473999,14.1803245544434,0.0,11.9887399673462,0.218828082084656,23.0,24.7395153045654,3.6778712272644,11.9146118164062,1.0,0.0,0.0,390.214263916016,3.14623141288757,7.51550626754761,1.0,296.321807861328,0.0,1.44459998607635,0.176452904939651,81.1982650756836,202.070739746094,0.691696107387543,0.0,126.790756225586,0.367931127548218,2.0,0.81649661064148,0.0,94.6720123291016,27.3948364257812,7.23748254776001,-0.574522972106934,3.0,0.470166146755219,559.670043945312,0.447213590145111,-0.111984513700008,0.153764322400093,3.17628955841064,60.3301811218262,226.545562744141,1.08023774623871,0.486138105392456,0.0,1.0,353.75,1.35000002384186,0.78572165966034,20.1927909851074,0.0866458714008331,0.5,0.0215165745466948,184.177932739258,11.0,47.2660026550293,-2.27539992332458,2.0,-73.8056716918945,4.13265306122449,5.29717922210693,3.0,4.0,114.88,6.4,-14.3860082626343,1.57604336738586,0.0,4.0,0.0,1.0,0.424832373857498
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,10.6875,-0.0744523406028748,,,2.16659736633301,-0.0909023880958557,,0.0,0.0,10.9981689453125,0.222841307520866,-0.083433449268341,,0.299524575471878,21.5813236236572,0.0,0.556454539299011,0.0,0.0,1.60615527629852,39.3119506835938,0.0,0.00487554026767612,1.0,,1.0,6.0,72.0134963989258,4.93665933609009,218.0,12.5450944900513,24.64528465271,0.0,,45.2098960876465,-0.368348956108093,3.62100005149841,0.332731068134308,,0.0,1.81926953792572,,0.0,5.06830549240112,,4.79391002655029,0.0,0.0,13.1816558837891,,0.0,,0.0,,0.0,0.0,,,146.0,0.0,372.848990440369,,,6.0,75.941,0.0,3.6169,3.24059462547302,,,0.363835453987122,15.1073951721191,2.95951294898987,14.2231502532959,682.070007324219,10.4902906417847,34.9739608764648,,66.0509872436523,0.0,,36.3746070861816,9.641770362854,,83.6529998779297,8.33706760406494,487.0,13.8304109573364,157.730728149414,6.49593925476074,11.9985237121582,,27.0,40.3363456726074,8.82083415985107,121.165084838867,0.0,0.0,0.0,7049.88916015625,10.5929927825928,15.3964710235596,0.0,6667.2470703125,0.0,11.8798761367798,,,3439.91674804688,10.7377500534058,0.0,,,4.0,0.0,0.0,,,,,0.0,9.60616397857666,,0.0,,8.11858654022217,6.58268308639526,,,,,6.17511653900146,8.0,,2.00999999046326,3.49854326248169,,0.431528240442276,0.333333343267441,3.65404272079468,,10.6875,,2.18950009346008,0.0,,2.16659725114536,,1.0,0.0,12.53,0.532778355879292,,,0.0,1.0,0.0,0.5,0.448498070240021
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,7.63888883590698,-0.0531811341643333,2.08003347879071e-09,9.8455991744995,3.1640625,-0.05316162109375,7.21198320388794,6.0,1.0,1.44017744064331,0.155511900782585,0.0537345707416534,0.344410419464111,0.0,2.34362530708313,6.28816270828247,1.451247215271,0.0,0.0,0.0455728359520435,3.03280854225159,8.30252838134766,-0.0138701153919101,1.0,0.270849287509918,0.0,0.0,48.4634017944336,0.0585863515734673,99.0,0.427669137716293,0.560443699359894,0.0,122.132919311523,0.575951874256134,-0.358216941356659,0.582000017166138,0.0,-103.380035400391,0.0,0.151374712586403,-20.5968055725098,0.0,0.27130451798439,0.536043465137482,0.275415033102036,0.0,0.0,8.97244930267334,11.7440452575684,0.0,0.241692185401917,0.0,0.648536503314972,0.0,0.0,0.578231453895569,0.548957049846649,56.0,1.0,138.104996681213,0.0592272914946079,0.828343331813812,0.0,43.4078,0.0,1.9404,0.538451671600342,0.341280043125153,2.483882188797,0.0,2.38110160827637,0.164266422390938,0.0,251.020004272461,3.25998306274414,15.9949178695679,4.72810077667236,12.1344566345215,0.0,253.378540039062,12.6644620895386,2.51337766647339,,17.1627388000488,1.37143313884735,140.0,5.85852861404419,16.7162055969238,0.810480415821075,11.9884614944458,0.423157691955566,18.0,22.4095516204834,3.40477132797241,10.1624612808228,1.0,0.0,0.0,898.187866210938,2.35225987434387,8.81666374206543,0.0,784.773254394531,7.0,1.6114194393158,0.257407873868942,78.3140182495117,408.595733642578,1.08810913562775,0.0,66.2892990112305,0.351463466882706,0.0,0.0,0.0,103.232345581055,18.9560279846191,7.15199041366577,-0.29749807715416,11.0,0.688445866107941,294.1416015625,0.0,-0.0592716932296753,0.288767278194427,5.16640186309814,41.1781806945801,225.365264892578,1.50011665311922e-08,0.729150712490082,0.136331960558891,0.0,190.761581420898,2.23000001907349,0.203784748911858,20.5813751220703,0.0,0.400000005960464,0.0330676548182964,94.11962890625,7.63888888888889,42.4409637451172,0.524800002574921,0.0,-35.924373626709,3.1640625,13.4971761703491,2.0,0.0,33.12,1.45124716553288,-7.15735197067261,1.4555549621582,0.0,2.0,0.0,0.666666686534882,0.139180034399033
+InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,22.2908096313477,-0.359530836343765,0.120269551873207,1.39179968833923,10.518627166748,0.168061748147011,20.2307052612305,3.0,0.0,3.76538276672363,0.355867147445679,-0.08365797996521,0.214029282331467,0.0360843911767006,5.82337999343872,9.3908166885376,6.84297513961792,0.0,11.0,0.135100573301315,8.36481475830078,8.84151935577393,0.001594407716766,3.0,0.0586066022515297,2.0,0.0,106.582000732422,0.190714806318283,551.0,1.98592889308929,2.76845836639404,1.0,140.228393554688,3.27676630020142,-0.357665508985519,4.70800018310547,0.0833333358168602,-249.146713256836,0.0,0.341746121644974,-15.3692111968994,0.0,0.58547580242157,0.398642629384995,0.450643688440323,15.0,4.0,46.012622833252,101.618179321289,0.63245552778244,0.249275878071785,1.0,0.818531453609467,0.0,0.407407407407407,0.473045736551285,1.45430195331573,128.0,0.0,348.297993659973,0.0305221155285835,0.896151065826416,0.0,107.62,0.0,5.2961,2.35205149650574,0.375299692153931,4.32996368408203,0.25,3.14734530448914,0.302749425172806,1.43721640110016,2831.06005859375,6.59945154190063,31.9720726013184,13.467604637146,35.1711349487305,2.0,727.454467773438,33.5521278381348,5.44810819625854,,48.5775451660156,3.42977714538574,1838.0,17.5257148742676,48.7147789001465,2.35743975639343,11.9966526031494,0.18924942612648,58.0,64.0433731079102,10.2846794128418,44.4380416870117,0.0,0.0,0.333333343267441,2716.19311523438,8.59356117248535,11.4770097732544,6.0,2633.35693359375,5.0,5.25954675674438,0.200254559516907,488.770233154297,2486.84521484375,3.76683783531189,1.21443164348602,868.408264160156,0.181468516588211,5.0,8.29400444030762,4.0,492.285491943359,263.735473632812,18.2256908416748,-0.32241889834404,11.0,2.75987672805786,1372.94738769531,3.66860318183899,-0.0198891814798117,1.45630633831024,5.37713670730591,38.9549407958984,632.513916015625,2.43313789367676,0.941393375396729,0.880886435508728,0.0,1123.80065917969,3.0,1.64336168766022,23.585729598999,0.144337564706802,0.461538463830948,0.0785050094127655,45.2877998352051,22.2908093278464,108.360412597656,0.671299993991852,7.0,-192.526214599609,10.518626734843,0.803051710128784,6.0,11.0,67.31,6.84297520661157,-11.8764400482178,1.24698805809021,0.0,6.0,0.0,0.857142865657806,0.504750072956085
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,20.3136005401611,-0.519023835659027,0.0601782277226448,0.334343910217285,12.3688888549805,-0.0902837142348289,31.037036895752,2.0,0.0,1.79911375045776,0.15946426987648,0.398305952548981,0.142999976873398,0.0294627826660872,2.95090103149414,14.9108333587646,7.42439746856689,0.0,13.0,0.0548540242016315,3.88759779930115,11.9529457092285,-0.283496201038361,3.0,0.0919953510165215,5.0,0.0,93.1712036132812,0.0733043998479843,644.0,0.736499011516571,1.02304577827454,0.0,140.013061523438,1.18211340904236,-0.378762751817703,3.28099989891052,0.117851130664349,-302.018737792969,0.0,0.222222223877907,-26.5919284820557,0.0,0.312285453081131,0.338687419891357,1.62766563892365,12.0,4.0,42.3762092590332,164.244476318359,0.0,0.347616344690323,0.0,0.810917854309082,0.0,0.52,0.535877108573914,1.74921107292175,110.0,0.0,308.203991889954,0.0377429760992527,0.786711990833282,0.0,92.762,0.0,3.7177,0.666666686534882,0.443222314119339,4.43829584121704,0.0,3.30192732810974,0.16666667163372,0.0,2473.05004882812,5.86873388290405,15.9989385604858,24.7309875488281,27.8723449707031,0.0,672.366455078125,28.3209190368652,4.37867212295532,46.1500015258789,34.0953903198242,3.17443227767944,1767.0,14.9741163253784,32.8735809326172,2.29109382629395,11.8900003433228,0.175373822450638,54.0,57.4537887573242,8.99367046356201,30.9851036071777,0.0,0.0,1.78301441669464,1695.08544921875,5.85506391525269,9.76204872131348,8.0,1634.99267578125,4.0,3.85796165466309,0.07382932305336,444.644378662109,1428.64172363281,2.53094530105591,0.0625,959.131530761719,0.18908217549324,4.0,3.93795084953308,3.0,460.461791992188,400.292572021484,20.6953182220459,-0.407864511013031,8.0,1.64000129699707,1597.28833007812,1.04504311084747,-0.0359113588929176,0.97466778755188,5.0154275894165,54.5401458740234,600.474853515625,1.86775386333466,0.908004641532898,0.5744309425354,0.0,1295.26965332031,3.0,0.321975260972977,27.9482173919678,0.0,0.5,0.0555555559694767,68.1214447021484,20.3136,103.677978515625,-1.27579998970032,11.0,-223.641235351562,12.3688888888889,1.07380616664886,5.0,13.0,46.15,7.42439737034332,-19.6910018920898,1.31778681278229,0.0,5.0,0.0,1.0,0.837394177913666
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,18.3402652740479,-0.188872843980789,0.0634687319397926,0.684831202030182,6.85714292526245,0.0511606745421886,21.8492698669434,0.0,0.0,4.51125478744507,0.266077667474747,-0.138853892683983,0.107421882450581,0.458260327577591,6.90394163131714,1.44224953651428,3.75308632850647,0.0,6.0,0.636521816253662,8.90266704559326,9.47784423828125,0.122402802109718,3.0,0.0905096679925919,1.0,0.0,88.9957962036133,0.700114965438843,413.0,2.7825973033905,3.17688488960266,2.0,248.89567565918,3.44731330871582,-0.307410895824432,3.71399998664856,0.574761152267456,-380.027465820312,0.0,1.19974839687347,-34.2620697021484,0.16666667163372,1.58842551708221,0.401746690273285,12.756326675415,4.0,3.0,32.2553825378418,70.8948593139648,0.70710676908493,0.37183204293251,0.0,0.700826942920685,0.0,0.260869565217391,0.518836677074432,1.07006084918976,116.0,0.0,276.205992698669,0.0280134323984385,0.923892080783844,0.0,87.21,0.0,4.002,2.4996120929718,0.388738632202148,2.34708976745605,0.16666667163372,9.35554885864258,0.55313503742218,2.8096649646759,1939.03002929688,6.13484001159668,15.9969291687012,18.1154346466064,24.3234062194824,0.0,756.646423339844,24.3283672332764,4.42717266082764,43.3699989318848,34.7670211791992,2.44903612136841,1112.0,14.232816696167,34.6530113220215,1.5067173242569,11.8900003433228,0.201241239905357,48.0,53.1826171875,7.88996887207031,35.4274826049805,2.0,0.0,0.0,2239.48461914062,7.2760329246521,9.98676204681396,5.0,2048.52514648438,3.0,4.78406667709351,0.174209371209145,485.065765380859,1889.79028320312,3.14935350418091,2.43123912811279,740.624816894531,0.299173027276993,3.0,4.64490032196045,3.0,334.154205322266,151.706527709961,19.3890323638916,-0.456793695688248,4.0,2.0194628238678,1270.259765625,10.9791650772095,-0.041183065623045,0.970782160758972,5.10097217559814,57.5677185058594,583.049865722656,1.38674545288086,0.909490346908569,0.482651710510254,3.0,890.232360839844,3.22000002861023,1.81525766849518,23.3056507110596,0.16666667163372,0.5,0.311660498380661,75.2991180419922,18.3402646502836,207.067642211914,3.57159996032715,2.0,-316.162170410156,6.85714285714286,1.26657795906067,3.0,6.0,43.37,3.44047080126754,-28.5041751861572,1.30932199954987,0.0,3.0,0.0,1.0,0.401483088731766
+InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,20.0454540252686,-0.551313102245331,0.128007084131241,0.0,8.203125,-0.0600395575165749,10.3410186767578,0.0,4.0,4.30562496185303,0.329573392868042,0.464929014444351,0.302838951349258,0.0,6.83442640304565,4.58965730667114,5.86419773101807,0.0,6.0,0.0500000007450581,8.95526027679443,4.25379085540771,-0.301689743995667,6.0,0.193663388490677,0.0,6.0,92.5983963012695,0.0577350258827209,368.0,3.22429609298706,4.90218544006348,0.0,372.620178222656,5.57879543304443,-0.351693719625473,3.22199988365173,0.0,-898.988830566406,2.0,0.0833333358168602,-53.4543914794922,0.090909093618393,0.096225045621395,0.431485056877136,5.3010458946228,8.0,2.0,24.424898147583,30.3682231903076,0.0,0.176865473389626,0.0,0.372503042221069,0.0,0.272727272727273,0.396560490131378,0.898706257343292,108.0,2.0,420.85399055481,0.0415993072092533,0.763940751552582,6.0,91.0294,0.0,3.4734,3.30108642578125,0.475246220827103,3.13166332244873,0.577350258827209,0.200000002980232,0.82495790719986,1.63299322128296,834.119995117188,5.32336950302124,34.9739608764648,5.8856315612793,71.2654113769531,2.0,478.818756103516,36.0364608764648,4.01865530014038,,93.1433334350586,1.89236259460449,1093.0,15.6244707107544,64.3285522460938,1.57543420791626,11.9985313415527,0.145358383655548,36.0,46.019100189209,8.30953311920166,73.8994979858398,0.0,0.0,0.0,2824.90795898438,9.16946220397949,12.2414646148682,8.0,2818.267578125,0.0,4.21295833587646,0.125199198722839,131.352813720703,2660.89453125,3.29059624671936,0.0,316.903686523438,0.627496957778931,0.0,0.0,0.0,-151.420455932617,65.1078720092773,14.6688346862793,-1.51390814781189,3.0,2.07146501541138,1432.65856933594,0.0,-0.0900178477168083,0.90849369764328,4.50638914108276,78.1568908691406,221.199737548828,1.32372355461121,0.806336581707001,0.776970624923706,2.0,533.669677734375,1.24000000953674,4.0584545135498,24.7024974822998,0.841697573661804,0.454545468091965,0.50311952829361,115.001182556152,20.0454545454545,221.269287109375,2.3024001121521,4.0,-533.837463378906,8.203125,2.33061838150024,4.0,6.0,74.06,5.8641975308642,-31.742280960083,1.30329179763794,0.142857149243355,4.0,2.0,0.833333313465118,0.807415962219238
+InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,21.043478012085,-0.322112530469894,0.0998341143131256,0.110190942883492,9.474609375,0.221353486180305,18.4995651245117,5.0,1.0,3.78741121292114,0.24059484899044,-0.109405919909477,0.235041573643684,0.0,6.46712684631348,7.54321908950806,8.08080768585205,1.0,10.0,0.0320750139653683,6.43130207061768,4.20838594436646,-0.14921361207962,5.0,0.152122110128403,2.0,0.0,106.682998657227,0.0278125647455454,441.0,4.39034080505371,8.5475435256958,2.0,196.381301879883,7.79833030700684,-0.31956285238266,3.31399989128113,0.0,-344.642547607422,0.0,0.102062076330185,-26.3796272277832,0.5,0.0510310381650925,0.589817345142365,2.26893973350525,17.0,3.0,43.5449676513672,84.2576904296875,0.571428596973419,0.248843237757683,1.0,0.709863901138306,1.0,0.434782608695652,0.621724426746368,1.24578714370728,110.0,0.0,373.331998825073,0.0309489723294973,0.689678966999054,0.0,101.0857,1.0,5.504,2.93808770179749,0.458849519491196,4.34816694259644,0.380900830030441,0.47247040271759,0.348461717367172,0.0,1703.08996582031,5.47923421859741,31.9740772247314,12.3045101165771,50.4915390014648,0.0,573.89404296875,51.0366020202637,3.17033576965332,140.210006713867,64.7498016357422,1.83502876758575,1358.0,16.746898651123,57.0192337036133,1.1878776550293,11.8500003814697,0.181520789861679,47.0,57.2810325622559,12.3679504394531,61.1504821777344,0.0,0.0,0.5,2543.615234375,12.6274166107178,12.5475435256958,6.0,2441.67797851562,6.0,8.74738883972168,0.13701120018959,325.216003417969,2293.203125,7.94208669662476,1.44224953651428,570.743103027344,0.290136069059372,2.0,3.15294861793518,0.0,284.096710205078,201.569564819336,14.178915977478,-0.509178996086121,10.0,4.06097221374512,1187.865234375,3.37373065948486,-0.0389735735952854,2.92942762374878,5.93981695175171,47.3277282714844,480.477996826172,1.84688770771027,0.847877860069275,1.95559465885162,2.0,843.22265625,2.00999999046326,3.12832951545715,20.9480991363525,0.371539771556854,0.5,0.0830857455730438,102.965263366699,21.0434782608696,132.922515869141,1.50629997253418,2.0,-233.274505615234,9.474609375,0.992545127868652,7.0,10.0,140.21,8.08080808080808,-17.8552951812744,1.67039132118225,0.0,7.0,0.0,1.0,0.473808616399765
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,4.0,-0.0317894145846367,4.02764932516675e-09,6.31685972213745,1.33333337306976,0.00320262531749904,2.46298980712891,0.0,0.0,0.0,0.201657861471176,0.0,0.396068155765533,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,20.460599899292,0.0,9.0,0.0,0.0,0.0,168.416564941406,0.0,-0.148938372731209,1.93299996852875,0.0,-46.5570869445801,0.0,0.0,-17.2447471618652,0.0,0.0,0.571230709552765,2.84934401512146,4.0,2.0,3.0264139175415,1.45105254650116,0.0,0.202948868274689,0.0,0.316038012504578,0.0,0.0,0.799932420253754,0.0873655751347542,12.0,0.0,94.9279975891113,0.0225697066634893,0.728919684886932,2.0,20.846,0.0,1.9352,0.577350258827209,0.594414889812469,0.97551190853119,0.0,0.0,0.0,0.0,13.0200004577637,0.0,34.9701538085938,1.48747801780701,19.4255065917969,0.0,246.236724853516,6.90347480773926,0.0,0.0,14.6162281036377,0.0,9.0,3.47489356994629,0.0,0.0,11.998706817627,0.398324877023697,6.0,9.21358585357666,1.48744678497314,0.0,2.0,0.0,0.0,101.137573242188,1.44464087486267,7.83088684082031,0.0,0.0,0.0,0.0,0.589040040969849,19.162181854248,0.0,0.0,0.0,5.29719495773315,0.683961987495422,0.0,0.0,0.0,-90.5963973999023,3.91404247283936,1.36845827102661,-0.189074516296387,2.0,0.0,68.0697021484375,1.0,-0.0700332075357437,0.0,5.76896047592163,22.8022365570068,77.8201599121094,9.92005944056018e-09,1.0,0.0,0.0,21.5126132965088,1.46000003814697,0.454568654298782,5.55749034881592,0.0,0.5,0.0,0.0,4.0,41.4703407287598,1.68799996376038,0.0,-11.4640645980835,1.33333333333333,28.8183193206787,0.0,0.0,0.0,0.0,-4.24628973007202,1.96557807922363,0.0,0.0,0.0,1.0,0.0571735762059689
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,14.3520708084106,0.102716021239758,0.259173452854156,1.06689655780792,2.33333325386047,-0.126361042261124,6.92499494552612,0.0,0.0,19.625,0.228884190320969,-0.694082379341125,0.312318980693817,0.941946685314178,42.875,0.0,0.478709995746613,0.0,0.0,4.06130933761597,86.328125,0.0,0.196705862879753,0.0,0.0167335718870163,0.0,12.0,92.3588027954102,13.5892601013184,232.0,23.7589130401611,53.3493461608887,0.0,497.092102050781,110.983833312988,-0.189675450325012,6.35799980163574,0.875,-896.071960449219,0.0,3.5625,-74.5129165649414,0.0,11.3125,0.402966856956482,34.2224998474121,0.0,0.0,5.03999996185303,15.6255331039429,0.0,0.0713806748390198,0.0,0.0167335718870163,0.0,0.0,0.414842844009399,0.0301643963903189,172.0,0.0,545.545986175537,0.00380419427528977,0.577530384063721,12.0,97.546,0.0,6.223,5.0,0.355925053358078,2.16280746459961,0.75,0.0,6.40625,0.0,214.119995117188,13.75,34.9799118041992,2.9674129486084,114.553039550781,0.0,497.092102050781,49.4208488464355,11.8125,0.0,133.881103515625,9.125,680.0,18.6067218780518,318.319915771484,6.140625,11.9985313415527,0.0877137333154678,22.0,43.7599983215332,10.3033609390259,321.417358398438,0.0,0.0,0.0,12246.8056640625,13.6068620681763,17.4356994628906,0.0,13292.548828125,0.0,17.2899150848389,0.126115366816521,4.27681016921997,6848.66748046875,15.9015398025513,0.0,7.70949554443359,0.983266413211823,2.0,0.0,0.0,-488.632415771484,34.0692901611328,0.97228592634201,-1.7724632024765,0.0,13.7587175369263,911.321594238281,0.0,-0.14738929271698,10.7297611236572,9.8203125,76.4361343383789,8.45968723297119,1.79477488994598,0.983266413211823,7.26495933532715,0.0,15.2496652603149,1.24000000953674,5.75434112548828,1.92321717739105,0.888375282287598,0.333333343267441,8.13638210296631,8.45968723297119,14.3520710059172,251.305816650391,5.84999990463257,0.0,-453.010772705078,2.33333333333333,3.32436585426331,0.0,0.0,0.0,0.478710002519526,-37.6701393127441,1.17373478412628,0.0,0.0,0.0,0.5,0.602841317653656
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,17.0,-0.123489819467068,0.0436843559145927,0.146793559193611,11.1111106872559,0.112704828381538,22.8029251098633,0.0,0.0,1.43566012382507,0.23543144762516,-0.0732213258743286,0.376842647790909,0.0,2.03033018112183,8.99300861358643,9.67901229858398,1.0,12.0,0.0,1.88832521438599,0.0,-0.00128925079479814,1.0,0.0361611470580101,0.0,0.0,79.6408996582031,0.0,236.0,4.35928630828857,6.61626863479614,1.0,173.536499023438,6.42212295532227,-0.280452758073807,5.35799980163574,0.0,-173.719833374023,0.0,0.0,-17.3417682647705,0.0,0.0,0.4868104159832,0.00133956002537161,17.0,4.0,37.95458984375,135.269088745117,0.0,0.184604734182358,3.0,0.752117216587067,0.0,0.75,0.489276349544525,0.752911806106567,68.0,0.0,287.306000709534,0.0203169416636229,0.702203929424286,0.0,89.7045,0.0,6.6944,0.926776707172394,0.40888786315918,8.59311485290527,0.176776692271233,0.0,0.0,0.0,1577.05004882812,2.78033018112183,31.9740753173828,13.2136793136597,41.8081436157227,0.0,674.759338378906,41.0994491577148,1.81066012382507,102.779998779297,53.7983322143555,1.46783006191254,616.0,14.117600440979,38.7608604431152,0.640165030956268,11.8900003433228,0.28009632229805,44.0,52.2554092407227,10.4593801498413,38.7608604431152,0.0,0.0,0.0,1628.00305175781,10.1684284210205,14.1772222518921,6.0,1614.37170410156,0.0,8.5757703781128,0.235120132565498,368.616241455078,1500.91467285156,7.20456600189209,0.300000011920929,369.005676269531,0.247882783412933,6.0,5.55088710784912,6.0,353.001831054688,271.179351806641,9.95742988586426,-0.248144671320915,1.0,5.49900245666504,700.814453125,0.0,-0.0247713066637516,4.75669145584106,5.45664978027344,31.5651473999023,526.538330078125,0.99613106250763,0.963838875293732,2.57790398597717,0.0,527.094604492188,2.23000001907349,2.46598482131958,14.2233791351318,0.503367066383362,0.5,0.0,25.3155097961426,17.0,121.48853302002,0.0366000011563301,9.0,-121.616889953613,11.1111111111111,6.91590738296509,4.0,12.0,102.78,9.679012345679,-12.1405353546143,1.38497459888458,0.0,4.0,0.0,1.0,0.161327794194221
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,7.0,-0.183973640203476,0.0351371951401234,3.40064716339111,4.16666650772095,0.0750105679035187,6.27201175689697,0.0,0.0,0.492799282073975,0.285360097885132,-0.0217447988688946,0.204975426197052,0.0,0.40824830532074,0.333333343267441,3.83999991416931,0.0,3.0,0.0,0.20412415266037,1.41421353816986,-0.00594064220786095,2.0,0.175896733999252,1.0,0.0,26.3542995452881,0.0,45.0,0.0680413842201233,0.0580769516527653,1.0,76.9657211303711,0.0240562614053488,-0.31257238984108,0.955999970436096,0.0,-54.4279937744141,0.0,0.0,-14.425386428833,0.0,0.0,0.549714803695679,0.743733763694763,7.0,3.0,11.6196556091309,7.46090221405029,0.5,0.319915533065796,0.0,0.742896497249603,0.0,0.5,0.615253627300262,0.525355517864227,24.0,0.0,92.0529975891113,0.0376976169645786,0.811001062393188,0.0,26.83,0.0,0.7355,0.288675129413605,0.266643047332764,1.28560829162598,0.0,0.0,0.0,0.0,154.020004272461,0.696923434734344,15.9959173202515,4.76602268218994,8.54893779754639,0.0,246.701049804688,6.99627590179443,0.20412415266037,26.2999992370605,7.77074480056763,0.0,50.0,4.30806064605713,5.99627590179443,0.0,11.789999961853,0.441959112882614,15.0,15.7383441925049,2.10095357894897,3.33209204673767,2.0,0.0,0.0,172.791488647461,0.956172466278076,6.08470726013184,2.0,132.582962036133,1.0,0.453263133764267,0.403482526540756,66.5743713378906,74.7263870239258,0.201184466481209,0.200000002980232,47.0795249938965,0.257103502750397,0.0,2.0,0.0,145.425521850586,15.0832405090332,3.37825655937195,-0.181816354393959,5.0,0.0589255653321743,211.696838378906,0.81649661064148,-0.0481879077851772,0.0,3.96330833435059,25.7104301452637,222.391250610352,0.220380902290344,0.824103236198425,0.0,0.0,157.268844604492,1.78999996185303,0.0481125228106976,11.2850437164307,0.0,0.400000005960464,0.0,52.6559143066406,7.0,23.040225982666,0.862399995326996,1.0,-16.293399810791,4.16666666666667,2.16487693786621,2.0,3.0,26.3,3.84,-4.31834030151367,1.43161141872406,0.0,2.0,0.0,0.666666686534882,0.272876739501953
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,4.0,-0.0475455746054649,0.14320096373558,9.1331558227539,3.0,-0.0950911492109299,2.69484639167786,0.0,2.0,0.0,0.0917550921440125,0.0475455746054649,0.296452730894089,0.0,0.0,1.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.50837504863739,0.0,0.0,14.5536003112793,0.0,14.0,0.0,0.0,0.0,61.6852226257324,0.0,-0.418353050947189,-1.20799994468689,0.0,-48.5320625305176,2.0,0.0,-24.2660312652588,0.333333343267441,0.0,0.498399645090103,0.805326759815216,4.0,2.0,6.559241771698,2.09739971160889,0.0,0.170259729027748,0.0,0.745428800582886,0.0,0.333333333333333,0.630745589733124,0.586480796337128,10.0,2.0,56.019998550415,0.0824661552906036,0.598984777927399,0.0,14.1716,0.0,-1.029,0.0,0.292512357234955,0.798894584178925,0.0,0.0,0.0,0.0,69.0199966430664,0.0,15.9982576370239,1.51004719734192,5.54893827438354,0.0,119.125793457031,3.66418385505676,0.0,40.4599990844727,2.66418385505676,0.0,10.0,2.30864071846008,1.77446901798248,0.0,11.9966878890991,0.5,10.0,9.12475776672363,1.13245558738708,0.0,0.0,0.0,0.0,31.4948768615723,0.447213590145111,4.58593988418579,2.0,11.8465032577515,0.0,0.100000001490116,0.266700953245163,43.7673187255859,0.0,0.0,0.0,34.4347991943359,0.254571169614792,0.0,0.0,0.0,118.939865112305,5.25778913497925,4.84194135665894,-0.200288891792297,0.0,0.0,190.642395019531,0.0,-0.100144445896149,0.0,3.43122100830078,44.2484283447266,180.625091552734,0.385904580354691,0.49162495136261,0.0,0.0,142.110336303711,1.46000003814697,0.0,19.9823989868164,0.0,0.333333343267441,0.0,123.184516906738,4.0,14.946964263916,-0.89740002155304,2.0,-11.7598180770874,3.0,17.9701633453369,2.0,1.0,40.46,4.0,-5.8799090385437,1.42165756225586,0.0,2.0,0.0,0.5,0.19018229842186
+InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,17.8111991882324,-0.279238075017929,0.0531119666993618,0.69786936044693,6.71883678436279,0.00550627941265702,16.7598876953125,5.0,2.0,6.05150079727173,0.363693624734879,0.0419515334069729,0.184585839509964,0.0279508493840694,8.25958824157715,5.08567523956299,3.2544379234314,0.0,3.0,0.113389797508717,10.9515066146851,11.0745363235474,-0.178618982434273,6.0,0.222169786691666,0.0,0.0,87.6526031494141,0.170629993081093,380.0,2.66414952278137,2.55706739425659,2.0,227.591873168945,2.59386992454529,-0.330943763256073,1.49199998378754,0.0833333358168602,-450.571411132812,0.0,0.401780605316162,-37.368522644043,0.650697648525238,0.722153306007385,0.413072645664215,0.00388129008933902,3.0,3.0,23.8005199432373,53.6510810852051,0.0,0.321726649999619,0.0,0.604456126689911,0.0,0.12,0.536777079105377,1.19666230678558,126.0,1.0,294.204993247986,0.0365701578557491,0.91207218170166,0.0,79.3201,1.0,0.653800000000002,2.29106426239014,0.280305206775665,3.09363794326782,0.117851130664349,9.74804782867432,1.17717695236206,2.87443280220032,1258.06005859375,6.96611356735229,16.0061473846436,12.7760992050171,26.4033718109131,0.0,447.555480957031,26.99338722229,5.64990139007568,,42.3460502624512,4.09504747390747,1103.0,13.122239112854,46.259937286377,3.04514098167419,11.9884510040283,0.165490463376045,40.0,46.9614791870117,7.37435865402222,40.2596130371094,3.0,0.0,0.0,2850.841796875,6.1300048828125,10.8114433288574,3.0,2884.02856445312,7.0,4.36907386779785,0.147938370704651,200.119262695312,2399.91796875,2.50796866416931,1.14471423625946,396.182922363281,0.395543903112411,0.0,1.83213186264038,2.0,120.205924987793,105.593841552734,12.1074028015137,-0.783071756362915,18.0,1.6502298116684,1139.11853027344,5.64735412597656,-0.0649447217583656,0.968025505542755,4.57598543167114,58.4106140136719,347.797790527344,0.890150606632233,0.777830183506012,0.575622916221619,1.0,688.547180175781,2.67000007629395,1.19766139984131,21.0420913696289,0.0721687823534012,0.5,0.486524313688278,127.834205627441,17.8112,130.954025268555,0.0623000003397465,0.0,-259.254119873047,6.71883656509695,4.45376682281494,5.0,3.0,94.48,3.25443786982249,-21.5014629364014,1.23015487194061,1.14471423625946,6.0,1.0,1.0,0.537229537963867
+InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,14.4099721908569,-0.511246204376221,0.108339160680771,0.267126172780991,5.96982145309448,0.637030243873596,12.8069591522217,0.0,0.0,3.42854905128479,0.287898898124695,-0.697890937328339,0.151221483945847,0.0,5.68945217132568,6.08364343643188,2.96296286582947,0.0,2.0,0.116495832800865,8.391921043396,5.90705013275146,0.460870683193207,6.0,0.148254781961441,0.0,0.0,58.717098236084,0.0866507217288017,253.0,1.4089457988739,1.9582142829895,2.0,93.7435531616211,2.30806422233582,-0.280829101800919,0.925999999046326,0.0,-152.281524658203,0.0,0.1474229991436,-17.4329986572266,0.25,0.247386604547501,0.419243484735489,1.43041598796844,3.0,0.0,32.5665550231934,34.2096252441406,0.0,0.305329531431198,0.0,0.804790318012238,0.0,0.105263157894737,0.584610342979431,1.3073399066925,92.0,0.0,232.157995223999,0.0331230945885181,0.874869048595428,0.0,70.187,1.0,0.513199999999999,1.36779630184174,0.488983333110809,1.93668723106384,0.0,2.67269611358643,0.524034321308136,0.0,1375.06005859375,5.35200119018555,15.995924949646,9.4827766418457,20.9888896942139,3.0,409.024871826172,21.4922218322754,4.05395364761353,,31.3461742401123,2.16875624656677,571.0,11.3483715057373,34.9836082458496,1.56949508190155,11.99338722229,0.172782838344574,40.0,41.7934455871582,6.55047798156738,33.5076141357422,0.0,0.0,0.0,1889.72033691406,5.34208583831787,10.1834526062012,0.0,1971.0439453125,0.0,3.77502131462097,0.176959216594696,185.593490600586,1632.7919921875,2.77497601509094,0.94494080543518,301.486938476562,0.195209711790085,6.0,2.13494205474854,3.0,292.732635498047,72.4981689453125,7.6385498046875,-0.317108005285263,7.0,1.87325382232666,780.091918945312,3.53277564048767,-0.0363021269440651,0.83457738161087,5.23080110549927,33.3393630981445,386.476165771484,1.38749516010284,0.851745247840881,0.564530789852142,2.0,627.810424804688,2.11999988555908,0.725150883197784,15.9063634872437,0.0,0.444444447755814,0.167408898472786,71.1948699951172,14.409972299169,45.017505645752,-1.19599997997284,5.0,-73.1285858154297,5.96982167352538,0.33586573600769,4.0,2.0,60.13,2.96296296296296,-8.37166976928711,1.49283719062805,0.0,6.0,0.0,0.800000011920929,0.514278054237366
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,16.3718814849854,-0.134140655398369,0.124859541654587,1.58910691738129,7.85204076766968,-0.00453827995806932,13.29075050354,4.0,0.0,2.98497295379639,0.128447934985161,-0.0465527698397636,0.3252172768116,0.0559016987681389,4.78946590423584,15.7085065841675,4.25,0.0,6.0,0.067306250333786,5.70177936553955,7.76046514511108,0.0805032402276993,4.0,0.115760371088982,0.0,1.0,82.5363006591797,0.0651501640677452,291.0,1.53884994983673,2.09057855606079,0.0,190.791870117188,2.25679206848145,-0.289546310901642,2.38000011444092,0.144337564706802,-297.480499267578,0.0,0.185395404696465,-29.6779804229736,0.0,0.176031038165092,0.407977968454361,0.000670809997245669,8.0,6.0,26.0173473358154,50.8936500549316,0.0,0.16244238615036,0.0,0.67621248960495,0.0,0.285714285714286,0.463323265314102,1.05434274673462,98.0,0.0,271.645994186401,0.03687659278512,0.823378503322601,1.0,78.29,2.0,3.58328,1.24692618846893,0.458452522754669,4.32238149642944,0.102062076330185,0.333333343267441,0.216506347060204,1.0,1384.05004882812,5.27333498001099,34.9688529968262,7.30889177322388,29.1527061462402,1.0,521.038452148438,24.308837890625,3.87280654907227,,33.4543762207031,2.6376621723175,791.0,12.5803623199463,33.2329559326172,1.68101370334625,11.8500003814697,0.185629174113274,41.0,46.9826545715332,7.44285678863525,32.9735794067383,0.0,0.365148365497589,0.0,2179.7978515625,5.68174505233765,12.3196926116943,2.0,2161.46142578125,5.0,4.01101112365723,0.091624528169632,234.791717529297,2056.40014648438,2.6960437297821,0.0,366.084564208984,0.323787480592728,3.0,2.45190572738647,3.0,207.666534423828,116.610298156738,12.8041391372681,-0.50484573841095,6.0,1.83616948127747,918.752258300781,0.31622776389122,-0.0503656603395939,1.13809013366699,5.25890874862671,51.4075241088867,398.458404541016,1.65947699546814,0.884239614009857,0.621197819709778,0.0,621.271789550781,2.55999994277954,0.810895681381226,21.7295436859131,0.0625,0.444444447755814,0.100592233240604,68.2118301391602,16.3718820861678,112.424156188965,-0.025900000706315,6.0,-175.290451049805,7.85204081632653,3.01244401931763,3.0,6.0,54.5,4.25,-17.487756729126,1.32975375652313,0.5,4.0,0.0,0.800000011920929,0.292600810527802
+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%29,13.0666666030884,-0.318206131458282,0.0522542670369148,1.63730764389038,6.55401659011841,0.129867836833,11.3173990249634,4.0,1.0,1.59060096740723,0.283412516117096,0.0344964899122715,0.392308950424194,0.0,2.25120639801025,3.96540641784668,4.57142877578735,,4.0,0.0277777779847383,3.15562224388123,5.91147565841675,-0.14877849817276,2.0,0.178212627768517,,,61.6697998046875,0.0226804614067078,181.0,0.426767140626907,0.534531712532043,,125.655662536621,0.584307789802551,-0.340509951114655,2.27300000190735,0.0,-179.865264892578,1.0,0.0833333358168602,-18.7165870666504,0.0,0.117851130664349,0.437556743621826,0.413577616214752,5.0,0.0,21.5501041412354,34.2529373168945,0.63245552778244,0.166577592492104,,0.742212772369385,,0.266666666666667,0.473273426294327,1.06241369247437,68.0,,194.124995231628,0.0471419356763363,0.803601443767548,0.0,58.8218,0.0,2.3964,1.03025674819946,0.486782878637314,4.43991708755493,0.0,2.52506470680237,0.0833333358168602,0.0,690.039978027344,3.19405055046082,15.9969244003296,6.28609991073608,17.6833953857422,,400.571563720703,16.9928302764893,2.59349179267883,51.0499992370605,22.8739528656006,1.43630719184875,384.0,9.09767532348633,21.2652988433838,0.910551369190216,11.8900003433228,0.237805634737015,30.0,32.8678932189941,4.72455263137817,19.3249225616455,0.0,0.0,0.333333343267441,975.557006835938,3.22158408164978,8.80163097381592,2.0,925.726928710938,6.0,1.60436177253723,0.197957754135132,176.34765625,807.041687011719,1.02977311611176,0.595275402069092,252.426483154297,0.257787257432938,1.0,2.27924919128418,0.0,236.128082275391,62.0756797790527,11.2007913589478,-0.369000256061554,11.0,0.661624610424042,697.7275390625,3.67871379852295,-0.0383977703750134,0.280906409025192,4.71490955352783,41.6954231262207,361.783752441406,0.591382384300232,0.821787357330322,0.140148222446442,1.0,517.8623046875,2.23000001907349,0.394378215074539,22.9788379669189,0.0,0.5,0.0138888889923692,86.8678588867188,13.0666666666667,61.2495231628418,0.643100023269653,0.0,-87.6734161376953,6.55401662049861,2.42453169822693,4.0,4.0,51.05,4.57142857142857,-9.12320232391357,1.39761304855347,0.0,4.0,1.0,1.0,0.423531085252762
+InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,13.9591836929321,-0.200779139995575,0.109746530652046,0.196942552924156,5.080078125,-0.0584108382463455,11.2346677780151,7.0,1.0,4.68410158157349,0.302800387144089,0.111133985221386,0.406277865171432,0.03125,8.30232620239258,7.31527996063232,2.0,0.0,2.0,0.153603240847588,12.9808511734009,15.8463182449341,-0.0547018684446812,3.0,0.158414006233215,1.0,1.0,78.603401184082,0.269987106323242,231.0,1.65993511676788,2.54178547859192,1.0,274.842590332031,3.3627781867981,-0.370968580245972,1.20799994468689,0.0555555559694767,-398.589874267578,1.0,0.3961401283741,-35.3013076782227,0.333333343267441,0.838492631912231,0.497542560100555,2.75261282920837,4.0,0.0,15.3192768096924,37.1497764587402,0.81649661064148,0.112981706857681,0.0,0.514990031719208,0.0,0.0952380952380952,0.414073348045349,0.746863186359406,106.0,1.0,263.614993095398,0.0381865352392197,0.791521072387695,1.0,71.9028,0.0,2.7293,1.59689211845398,0.315896898508072,4.56439685821533,0.096225045621395,6.9158091545105,0.80625718832016,3.96540641784668,682.039978027344,6.52194881439209,34.9688529968262,5.43730545043945,29.0361614227295,0.0,476.904998779297,24.2801055908203,5.64978790283203,46.5299987792969,38.3384017944336,3.96457982063293,592.0,10.9390554428101,45.4412422180176,2.8076286315918,11.8500003814697,0.255750954151154,30.0,38.3207244873047,6.17243432998657,42.2206687927246,1.0,0.0,0.0,2705.52270507812,4.87391710281372,11.4140119552612,0.0,2844.12768554688,8.0,3.69433355331421,0.208745092153549,165.373352050781,2330.67895507812,2.76896333694458,0.0,239.83235168457,0.485009968280792,0.0,1.17609488964081,0.0,16.9889144897461,78.9842147827148,12.2624416351318,-0.703384697437286,12.0,2.05566787719727,821.817932128906,1.46086823940277,-0.0622956082224846,1.22985076904297,4.9603476524353,56.9406280517578,291.831512451172,1.23296582698822,0.841585993766785,0.742888212203979,0.0,423.22802734375,2.67000007629395,0.749529123306274,21.6393203735352,0.0279508493840694,0.428571432828903,0.192184686660767,89.7691116333008,13.9591836734694,155.746185302734,1.65910005569458,0.0,-225.870559692383,5.080078125,6.45317792892456,3.0,2.0,46.53,2.0,-20.0043354034424,1.2275128364563,0.0,3.0,0.0,0.75,0.411497235298157
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,5.0,-0.091614805161953,0.130927249789238,23.7234706878662,2.25,-0.104217812418938,2.8559365272522,0.0,1.0,0.40824830532074,0.279844343662262,0.0605579502880573,0.20139417052269,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.0,1.0,0.0,2.0,0.622300565242767,0.0,1.0,17.396900177002,0.0,19.0,0.0731925070285797,0.0,1.0,180.852142333984,0.0,-0.330229640007019,0.157000005245209,0.0,-136.856231689453,0.0,0.0,-43.5256042480469,0.5,0.0,0.422880440950394,0.0916272923350334,5.0,2.0,4.65762090682983,2.02483487129211,0.0,0.250758945941925,0.0,0.477751553058624,0.0,0.25,0.62897664308548,0.361528933048248,16.0,1.0,91.4729976654053,0.0917179360985756,0.572156488895416,1.0,16.4135,0.0,-1.0249,0.40824830532074,0.2696772813797,0.575168967247009,0.0,0.0,0.0,0.0,29.0300006866455,0.0,34.9693794250488,1.90684759616852,14.2616920471191,0.0,130.795501708984,6.61592149734497,0.0,37.2999992370605,7.39039039611816,0.0,18.0,3.19646215438843,7.86397123336792,0.0,11.998706817627,0.436360239982605,8.0,9.3043794631958,1.58306801319122,0.0,1.0,0.0,0.0,86.870964050293,0.794630408287048,6.23029804229736,1.0,36.3786201477051,0.0,0.342947721481323,0.369782209396362,57.2921447753906,0.0,0.0,0.0,43.3546829223633,0.522248446941376,0.0,0.0,0.0,-15.4090623855591,5.29087162017822,10.9988498687744,-0.395201057195663,3.0,0.0,262.051971435547,0.0,-0.125689312815666,0.0,3.58199572563171,75.2870864868164,165.443069458008,0.373919904232025,0.37769940495491,0.0,0.0,125.195739746094,1.35000002384186,0.0645497217774391,31.7614822387695,0.0,0.333333343267441,0.0,215.499710083008,5.0,62.628231048584,0.302700012922287,1.0,-47.3926582336426,2.25,22.741491317749,1.0,1.0,40.13,4.0,-15.0727090835571,1.3215343952179,0.0,2.0,0.0,0.5,0.270549327135086
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,20.3136005401611,-0.258042871952057,0.126486405730247,1.24202620983124,8.58950614929199,0.100383542478085,13.9986009597778,4.0,2.0,4.96643447875977,0.267854779958725,-0.339187115430832,0.205383032560349,0.0,7.89537048339844,1.85314404964447,4.80340242385864,0.0,3.0,0.0420984588563442,10.1936092376709,9.32117748260498,0.233944743871689,4.0,0.43291825056076,0.0,2.0,86.7166976928711,0.0928361415863037,469.0,1.34640765190125,1.65519380569458,0.0,404.570983886719,1.68097031116486,-0.344141811132431,2.23600006103516,0.0,-905.014953613281,2.0,0.113402299582958,-68.6871795654297,0.25,0.388885170221329,0.379099428653717,5.0625,6.0,0.0,14.8512420654297,48.5415077209473,0.0,0.251097917556763,0.0,0.372873902320862,0.0,0.12,0.568778574466705,0.834109425544739,122.0,2.0,375.063989639282,0.0489423125982285,0.753478050231934,6.0,81.6256,0.0,5.1001,2.08661222457886,0.429565638303757,2.87507510185242,0.0,13.0013074874878,0.690232276916504,0.0,409.100006103516,6.87813758850098,34.969856262207,9.35289287567139,47.7025985717773,0.0,365.835235595703,32.5595397949219,4.32848215103149,65.1800003051758,51.3122634887695,2.93833780288696,1412.0,12.8779001235962,68.1340713500977,1.44222116470337,11.9974088668823,0.153782457113266,30.0,39.0327568054199,6.8028302192688,65.3027725219727,1.0,0.0,0.0,2065.53198242188,5.04849910736084,9.49034404754639,0.0,2105.587890625,11.0,3.30300855636597,0.119678124785423,155.18212890625,1697.06103515625,2.08136105537415,0.0,347.138458251953,0.627126097679138,0.0,0.0,0.0,-164.022918701172,110.152893066406,20.3687419891357,-1.40286505222321,18.0,1.0916188955307,1443.11486816406,0.0,-0.106472104787827,0.558327436447144,4.52879285812378,100.260795593262,240.548049926758,1.77063262462616,0.56708174943924,0.197711646556854,0.0,538.099853515625,1.89999997615814,0.730771243572235,31.5736179351807,0.0,0.5,0.136476889252663,279.283813476562,20.3136,260.996429443359,2.25,0.0,-583.842346191406,8.5895061728395,1.7561993598938,4.0,3.0,65.18,4.80340264650284,-44.3114051818848,1.3774436712265,0.5,4.0,2.0,1.0,0.625495433807373
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,8.0,-0.204484328627586,9.90700286251922e-08,4.6549859046936,3.9375,0.0623617954552174,5.41875457763672,0.0,2.0,0.577350258827209,0.30278879404068,0.0431462079286575,0.215492323040962,0.0,0.333333343267441,1.0,7.19999980926514,0.0,2.0,0.0,0.666666686534882,2.82842707633972,-0.2605941593647,4.0,0.8261057138443,0.0,0.0,24.6070003509521,0.0,56.0,0.0608580633997917,0.0304290316998959,2.0,161.503646850586,0.0260308757424355,-0.347371846437454,-0.416000008583069,0.0,-190.250350952148,0.0,0.0,-46.4273071289062,1.62865054607391,0.0,0.577866435050964,0.0507150404155254,8.0,4.0,6.28882789611816,4.96395826339722,0.0,0.338380664587021,0.0,0.472736239433289,0.0,0.285714285714286,0.614464819431305,0.556880533695221,30.0,2.0,112.03999710083,0.0798655077815056,0.613518357276917,0.0,20.527,0.0,-2.9576,0.81649661064148,0.461839705705643,1.16770005226135,0.0,0.333333343267441,0.0,0.0,65.0400009155273,0.666666686534882,15.9992818832397,4.25105381011963,11.0978765487671,0.0,53.264720916748,8.32836818695068,0.666666686534882,74.5999984741211,10.8773059844971,0.0,74.0,3.86562442779541,6.32836771011353,0.0,11.9964609146118,0.278557449579239,12.0,12.91517162323,1.76614546775818,5.32836771011353,2.0,0.0,0.0,200.573196411133,1.00980865955353,6.38263320922852,0.0,130.272674560547,2.0,0.368487298488617,0.240680664777756,44.3534736633301,86.5368957519531,0.142576977610588,0.0,52.2481384277344,0.527263760566711,0.0,0.0,0.0,-16.7020721435547,10.3827152252197,7.49321222305298,-0.621113657951355,8.0,0.0609845854341984,360.825775146484,0.0,-0.151572048664093,0.0,3.69746875762939,70.8905258178711,144.801574707031,5.36836182618572e-07,0.173894271254539,0.0,0.0,170.575408935547,1.46000003814697,0.105409257113934,24.4632205963135,0.0,0.400000005960464,0.0,253.040481567383,8.0,49.4694061279297,-0.225199997425079,0.0,-58.2746772766113,3.9375,10.2970333099365,2.0,2.0,80.26,7.2,-14.22092628479,1.65417098999023,0.0,4.0,0.0,0.666666686534882,0.396464765071869
+InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,24.638671875,-0.127702385187149,0.107025407254696,0.095415100455284,10.7448015213013,0.00400251802057028,19.5790271759033,8.0,2.0,5.61352157592773,0.23784002661705,-0.118670113384724,0.155795708298683,0.0,8.4732894897461,7.36047554016113,5.88000011444092,0.0,5.0,0.0694444477558136,12.9008884429932,25.0875625610352,0.0640123710036278,3.0,0.169498860836029,0.0,2.0,145.755401611328,0.239813357591629,730.0,3.00793099403381,4.55041551589966,1.0,533.995178222656,5.61816167831421,-0.383999139070511,4.46199989318848,0.0,-1004.05621337891,0.0,0.194444447755814,-63.4840202331543,0.25,0.512657344341278,0.417794048786163,13.0863065719604,3.0,2.0,25.602897644043,80.6621551513672,0.0,0.302884161472321,0.0,0.363800853490829,0.0,0.15625,0.536735892295837,0.684044539928436,156.0,1.0,648.967988967896,0.0220383480191231,0.839789748191833,4.0,136.591,1.0,7.12438,2.45419096946716,0.343768149614334,3.05032849311829,0.0,16.0930500030518,0.648548364639282,0.0,1246.07995605469,8.81335258483887,126.905471801758,14.4332456588745,268.971740722656,0.0,697.0830078125,56.198055267334,7.25026226043701,73.120002746582,94.2851104736328,4.27510929107666,2601.0,21.3375396728516,115.252990722656,2.86817073822021,11.9961414337158,0.190818324685097,44.0,66.9191055297852,11.5674877166748,211.303253173828,1.0,0.142857149243355,0.0,4695.83251953125,9.79166793823242,13.9695768356323,1.0,4906.7021484375,14.0,6.53256034851074,0.126416519284248,256.302154541016,4270.23974609375,5.21079063415527,0.0,481.917755126953,0.636199116706848,0.0,1.74820065498352,0.0,-228.638122558594,192.495910644531,15.5262861251831,-1.1962274312973,16.0,3.13977861404419,1578.21057128906,2.92665958404541,-0.0756345391273499,1.79381608963013,5.00762319564819,81.9819564819336,305.357086181641,2.0954532623291,0.830501139163971,0.836691796779633,1.0,574.154357910156,3.0,1.78852033615112,18.4979381561279,0.0,0.466666668653488,0.25381126999855,142.269256591797,24.638671875,448.210083007812,3.6175000667572,0.0,-842.7568359375,10.7448015122873,3.54859089851379,4.0,5.0,73.12,5.88,-53.285457611084,1.29829812049866,0.0,4.0,0.0,0.875,0.390258997678757
+InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,19.7530860900879,-0.226131230592728,0.0842282399535179,0.963647723197937,8.79224395751953,-0.0373818501830101,31.7530689239502,9.0,1.0,4.35435676574707,0.157510012388229,0.0991633385419846,0.160742565989494,0.0559016987681389,5.71890115737915,13.929573059082,5.25848817825317,0.0,6.0,0.092127650976181,7.77762603759766,15.3481311798096,-0.0265794824808836,4.0,0.0536591485142708,1.0,0.0,106.650802612305,0.0730766803026199,518.0,2.03912138938904,2.18894863128662,0.0,419.633941650391,2.42294049263,-0.387912541627884,3.79299998283386,0.144337564706802,-885.466552734375,1.0,0.268728733062744,-30.6409072875977,0.0,0.273001730442047,0.383250206708908,4.73410558700562,8.0,4.0,33.4125900268555,200.138259887695,0.333333343267441,0.316271901130676,0.0,0.547370314598083,0.0,0.222222222222222,0.309905380010605,1.15500223636627,130.0,1.0,314.23899269104,0.032370038330555,0.932786881923676,0.0,97.0268,2.0,3.9297,2.37289905548096,0.352730691432953,5.10406970977783,0.288675129413605,3.19322633743286,0.719416081905365,1.47473645210266,2316.05004882812,6.71840381622314,15.9959278106689,23.9744930267334,27.6289024353027,1.0,877.354675292969,29.1871910095215,5.1323390007019,,41.5986442565918,3.39340925216675,1585.0,15.0677423477173,40.8707847595215,2.38040494918823,11.9942979812622,0.183797463774681,52.0,58.1074104309082,8.6607780456543,39.761058807373,0.0,0.0,0.0,2656.61499023438,7.42247200012207,10.5777378082275,4.0,2537.41455078125,10.0,4.37214756011963,0.0996808037161827,470.474914550781,2399.11328125,2.79187536239624,1.5,992.745727539062,0.452629655599594,1.0,4.16700744628906,3.0,87.8342819213867,559.163818359375,27.8226451873779,-0.955090582370758,13.0,1.80444812774658,1956.27160644531,3.229984998703,-0.0330501943826675,0.994552254676819,6.12138175964355,60.6512413024902,507.468231201172,2.67450523376465,0.94634085893631,0.577572762966156,2.0,1070.80505371094,3.10999989509583,1.82741415500641,30.0103321075439,0.288675129413605,0.5,0.286509424448013,49.7475128173828,19.7530864197531,389.043548583984,2.17580008506775,2.0,-820.918029785156,8.79224376731302,2.72709274291992,4.0,6.0,60.17,5.25848800362155,-28.4072532653809,1.04588627815247,0.5,5.0,0.0,1.0,0.39281564950943
+InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,33.3657836914062,-0.25816535949707,0.0386074259877205,0.0162585284560919,13.7786178588867,-0.0866265818476677,39.7448577880859,13.0,5.0,8.66532325744629,0.296714156866074,-0.072742260992527,0.184275522828102,0.0,14.0799560546875,14.1607027053833,7.37240076065063,0.0,7.0,0.115264415740967,20.1104774475098,33.4767951965332,0.0328629799187183,11.0,0.279145896434784,0.0,0.0,156.334106445312,0.203464180231094,1284.0,3.01424336433411,4.0197319984436,4.0,485.830413818359,4.76975393295288,-0.391152322292328,1.88900005817413,0.0,-1774.85986328125,1.0,0.32313871383667,-89.5002822875977,4.14433002471924,0.670654773712158,0.384553015232086,0.0553660914301872,3.0,0.0,37.4561386108398,284.843994140625,0.0,0.332837790250778,0.0,0.525128841400146,0.0,0.152173913043478,0.551167726516724,1.91842675209045,230.0,5.0,588.449990272522,0.0576530136168003,0.957039177417755,0.0,147.9572,0.0,7.6971,4.69973373413086,0.25489667057991,7.32400417327881,0.577350258827209,17.2200527191162,1.40011060237885,0.0,2634.14990234375,13.3328876495361,31.9730758666992,30.8864059448242,62.6656799316406,0.0,737.490234375,67.0589599609375,10.8570470809937,235.630004882812,85.9731903076172,7.96938610076904,6510.0,22.1047954559326,97.9801940917969,5.7568564414978,11.9961223602295,0.107018895447254,62.0,78.2738571166992,13.5235013961792,99.2177658081055,0.0,0.0,0.0,5774.7705078125,10.4279823303223,11.8557949066162,1.0,6160.71826171875,21.0,7.30266427993774,0.0808632895350456,549.646667480469,5528.416015625,5.10788440704346,0.0,2007.99670410156,0.474871188402176,0.0,0.0,0.0,51.4175071716309,671.699340820312,60.3447914123535,-1.73482298851013,40.0,3.46980285644531,3737.560546875,0.0,-0.0874813571572304,1.96815633773804,4.64214515686035,148.483825683594,537.247924804688,1.5344465970993,0.720854103565216,1.11830723285675,0.0,1962.70080566406,2.77999997138977,1.59280776977539,58.9835510253906,0.0646305605769157,0.5,0.346569418907166,285.588104248047,33.3657844990548,497.042572021484,-0.235300004482269,1.0,-1815.82067871094,13.7786179374081,2.78871560096741,11.0,7.0,241.29,7.37240075614367,-91.5657958984375,1.19061744213104,2.06597971916199,13.0,4.0,1.0,0.765377283096313
+InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,9.55102062225342,-0.202841833233833,0.207197263836861,0.0621063932776451,3.2925169467926,0.0747957304120064,5.81647634506226,0.0,2.0,2.59816718101501,0.285191625356674,-0.230471298098564,0.328196614980698,0.113402299582958,4.75414896011353,1.0,1.42687273025513,0.0,2.0,0.243633925914764,6.67388343811035,5.24148273468018,-0.0651848763227463,5.0,0.538431763648987,1.0,0.0,35.9198989868164,0.390577763319016,114.0,1.16286623477936,1.84171080589294,2.0,139.562057495117,1.98326551914215,-0.372590243816376,-0.790000021457672,0.196418553590775,-225.102584838867,0.0,0.393471270799637,-39.672607421875,1.62865054607391,0.792919993400574,0.539079904556274,2.55967998504639,3.0,0.0,14.7640695571899,10.7160511016846,1.0,0.0984545797109604,0.0,0.598845303058624,0.0,0.142857142857143,0.49973452091217,0.965890228748322,70.0,2.0,176.082995414734,0.0543238446116447,0.606069386005402,0.0,36.262,0.0,-2.7202,1.22222220897675,0.542445421218872,1.90894794464111,0.0,8.71337413787842,0.370370358228683,0.0,420.049987792969,4.35798358917236,15.9999904632568,2.70237040519714,16.8723449707031,0.0,160.579986572266,15.9925518035889,3.11465167999268,,25.2056732177734,1.64103031158447,219.0,6.84278678894043,20.3209190368652,0.913166761398315,11.9962921142578,0.230950638651848,23.0,24.7579307556152,4.22071313858032,25.0829792022705,2.0,0.0,0.0,1135.61486816406,3.51837849617004,9.0771369934082,0.0,792.574035644531,0.0,2.84357500076294,0.164570897817612,72.4812545776367,622.208129882812,2.30530047416687,0.0,116.906539916992,0.401154667139053,4.0,0.0,0.0,68.776741027832,22.7495574951172,6.57508754730225,-0.647030830383301,3.0,1.4118937253952,561.136657714844,0.0,-0.114034235477448,0.658945024013519,4.29459381103516,58.5719223022461,208.338806152344,1.205157995224,0.461568236351013,0.268353790044785,4.0,336.034057617188,1.78999996185303,0.490309447050095,18.8993129730225,0.0,0.400000005960464,0.118469752371311,187.320877075195,9.55102040816327,48.5537643432617,-1.59990000724792,2.0,-78.3133850097656,3.29251700680272,5.63009309768677,3.0,2.0,89.49,1.4268727705113,-13.8021354675293,1.58125984668732,0.0,5.0,0.0,0.666666686534882,0.562406480312347
+InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,16.84375,-0.121860705316067,0.0193632394075394,3.60862159729004,7.71349859237671,-0.151938214898109,27.9226131439209,7.0,2.0,2.86255145072937,0.168859362602234,0.0573077611625195,0.128033086657524,0.03125,4.70696258544922,9.50418376922607,4.11033010482788,0.0,6.0,0.121585629880428,7.01792287826538,18.2741298675537,0.123959191143513,3.0,0.0909356772899628,1.0,0.0,96.2557983398438,0.16661824285984,445.0,1.14926862716675,1.51838481426239,0.0,252.958999633789,1.85828101634979,-0.388898760080338,1.88100004196167,0.078567422926426,-442.519317626953,1.0,0.363402307033539,-29.6287364959717,0.0,0.63862419128418,0.435396075248718,0.126025006175041,9.0,3.0,27.2865543365479,99.9148406982422,0.333333343267441,0.389452755451202,0.0,0.728904843330383,0.0,0.25,0.218047246336937,1.27512550354004,114.0,1.0,276.209993362427,0.0339654386043549,0.969034433364868,0.0,91.3689,1.0,2.0326,1.44411730766296,0.40026330947876,3.57501840591431,0.0,6.93978643417358,0.224513411521912,0.0,1654.0400390625,6.40833139419556,15.9959259033203,23.8069229125977,24.268913269043,0.0,848.248229980469,25.6610164642334,5.58174180984497,,35.8237571716309,3.70253801345825,1127.0,12.9658279418945,35.4872283935547,2.8053081035614,11.8500003814697,0.22226095199585,44.0,50.1534461975098,7.685791015625,32.0997619628906,0.0,0.0,0.0,2346.80395507812,5.8770694732666,10.6851654052734,4.0,2239.77001953125,10.0,3.68491554260254,0.120208777487278,634.640075683594,1922.63122558594,2.60523915290833,0.5,1110.22143554688,0.271095186471939,2.0,2.21143198013306,0.0,427.182342529297,173.85417175293,29.5728988647461,-0.474246233701706,14.0,1.87910950183868,1632.33935546875,2.48244976997375,-0.0317530035972595,0.993622481822968,5.16162872314453,61.3218994140625,680.141296386719,0.540672242641449,0.909064292907715,0.623113214969635,2.0,1189.82006835938,3.0,0.755706489086151,31.6931610107422,0.0,0.5,0.0716491192579269,84.8521118164062,16.84375,236.036117553711,-0.354999989271164,2.0,-412.914916992188,7.71349862258953,7.1209568977356,2.0,6.0,61.86,4.11032990805841,-27.6465835571289,1.05370664596558,0.125,2.0,0.0,1.0,0.343532621860504
+InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,18.3402652740479,-0.386050939559937,0.0647844150662422,1.89808392524719,10.7142858505249,0.124246083199978,19.1718349456787,9.0,1.0,1.65431356430054,0.278426706790924,0.0232594627887011,0.154468387365341,0.0,2.30929589271545,14.6162824630737,7.421875,0.0,8.0,0.0598527938127518,2.65870952606201,12.4944868087769,-0.223575279116631,3.0,0.183031231164932,3.0,0.0,92.1886978149414,0.0357750318944454,555.0,0.409591197967529,0.508373141288757,0.0,242.34880065918,0.490375965833664,-0.344031006097794,2.7039999961853,0.0,-467.185729980469,1.0,0.185395404696465,-32.4731636047363,0.0,0.19001992046833,0.426293402910233,3.16519689559937,9.0,2.0,27.8389339447021,66.5973892211914,0.646330416202545,0.335560411214828,0.0,0.658719897270203,0.0,0.347826086956522,0.551648139953613,1.26984131336212,102.0,1.0,282.189992904663,0.0484006293118,0.873667359352112,0.0,85.0098,0.0,3.8082,0.901047587394714,0.375149130821228,2.96144247055054,0.0,1.25397157669067,0.0,0.0,1302.05004882812,5.21305704116821,15.9979333877563,14.9683570861816,25.4578647613525,0.0,580.143371582031,25.6570148468018,3.93696022033691,60.2799987792969,32.7043228149414,2.28642749786377,1386.0,12.4366445541382,29.7084789276123,1.69268429279327,11.8500003814697,0.178386002779007,41.0,46.8970680236816,7.09644603729248,24.6570148468018,0.0,0.0,0.476220309734344,1449.57104492188,4.33228826522827,8.5008602142334,4.0,1346.48217773438,12.0,2.68315649032593,0.144389986991882,332.170104980469,1118.65356445312,1.7080545425415,0.0,640.337951660156,0.34128013253212,0.0,1.3899552822113,0.0,225.419357299805,140.826110839844,24.4067974090576,-0.657899677753448,14.0,1.04990708827972,1368.92163085938,0.522604525089264,-0.0457293167710304,0.460962653160095,4.57864999771118,66.8432693481445,467.768157958984,1.24203610420227,0.81696879863739,0.270337343215942,0.0,901.73583984375,2.77999997138977,0.244948968291283,34.3701095581055,0.0,0.5,0.0,129.973571777344,18.3402646502836,172.095993041992,1.77909994125366,3.0,-331.756500244141,10.7142857142857,1.51898896694183,5.0,8.0,60.28,7.421875,-23.0597438812256,1.35309064388275,0.0,5.0,1.0,1.0,0.571014583110809
+InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,17.3553714752197,-0.347445696592331,0.0830743536353111,0.830639779567719,6.62993574142456,0.139837875962257,15.3236360549927,3.0,1.0,5.61083364486694,0.293758749961853,-0.0393577180802822,0.293348401784897,0.0279508493840694,7.51879787445068,1.65096366405487,3.34710741043091,0.0,4.0,0.0935308560729027,9.59394645690918,8.07365989685059,-0.150588676333427,5.0,0.135035410523415,1.0,0.0,80.5294036865234,0.157329797744751,304.0,2.62235641479492,2.48522448539734,2.0,155.999786376953,2.54020881652832,-0.31521537899971,2.56900000572205,0.0833333358168602,-268.828125,0.0,0.330933094024658,-26.2236385345459,0.142857149243355,0.608193516731262,0.325970530509949,0.904401004314423,4.0,0.0,27.676139831543,60.8398818969727,0.534522473812103,0.217682927846909,0.0,0.753703832626343,0.0,0.181818181818182,0.525934815406799,1.29882729053497,110.0,0.0,268.186993598938,0.0343875326216221,0.839555263519287,0.0,75.0786,1.0,1.8371,2.14877486228943,0.322803169488907,4.49516439437866,0.117851130664349,7.53310680389404,1.05398595333099,2.80685067176819,1344.05004882812,5.70330286026001,15.9969301223755,9.55547046661377,24.0433826446533,0.0,547.853759765625,23.9931087493896,4.36689805984497,,36.6813087463379,3.1152229309082,869.0,12.9813594818115,40.5396842956543,2.08949446678162,11.8900003433228,0.182858094573021,41.0,46.1018600463867,6.89924383163452,35.3183097839355,3.0,0.0,0.0,2435.11645507812,5.78823328018188,10.9608898162842,4.0,2433.14965820312,3.0,4.02589321136475,0.170403689146042,302.366241455078,2037.5263671875,2.20586681365967,1.75257921218872,521.055541992188,0.24629619717598,0.0,3.01406526565552,2.0,321.383270263672,130.84326171875,13.7953786849976,-0.424432277679443,14.0,1.43291473388672,1091.48303222656,8.76936721801758,-0.0414025075733662,0.846795797348022,4.81402349472046,48.0041122436523,477.383056640625,1.27300119400024,0.864964604377747,0.478606551885605,1.0,822.654907226562,2.67000007629395,1.22873520851135,21.7804737091064,0.0721687823534012,0.444444447755814,0.47219306230545,85.5291137695312,17.3553719008264,98.8075866699219,0.950999975204468,0.0,-170.271118164062,6.62993572084481,2.46319031715393,5.0,4.0,67.76,3.34710743801653,-16.6096019744873,1.17470848560333,0.5,5.0,1.0,0.800000011920929,0.53595107793808
+InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,24.2711067199707,-0.751040160655975,0.174802467226982,2.28009009361267,10.3469390869141,0.643270552158356,16.2067489624023,4.0,2.0,4.5286340713501,0.389090448617935,-0.619710266590118,0.239872723817825,0.0,7.57611083984375,6.63197565078735,7.98676729202271,0.0,7.0,0.0486111119389534,9.38411235809326,7.6848201751709,0.596190690994263,9.0,0.152375683188438,1.0,0.0,64.5898971557617,0.0823836997151375,625.0,1.56826853752136,2.12781453132629,2.0,315.736328125,2.28614616394043,-0.352513015270233,4.20699977874756,0.0,-923.961242675781,1.0,0.151374712586403,-59.7234649658203,0.94494080543518,0.264858663082123,0.369551509618759,0.0250588897615671,7.0,3.0,38.4851417541504,74.7658157348633,0.412740916013718,0.188993617892265,0.0,0.618985950946808,0.0,0.241379310344828,0.509501457214355,1.81138169765472,142.0,1.0,403.256992340088,0.0502589195966721,0.721851170063019,3.0,91.3465,3.0,2.901,3.88125324249268,0.338858187198639,3.88755702972412,0.557677507400513,4.09288930892944,0.343443363904953,0.893854260444641,1645.13000488281,7.32618808746338,31.9720726013184,9.4862127304077,43.5317001342773,0.0,702.403991699219,42.1333465576172,5.22646951675415,,60.6787757873535,3.52724003791809,2205.0,15.445704460144,56.4076271057129,2.29579472541809,11.9943437576294,0.120415985584259,48.0,53.0148582458496,8.90116310119629,58.3582572937012,0.0,0.0,0.0,2864.96875,6.72618103027344,12.2839469909668,3.0,2855.40844726562,0.0,4.36311006546021,0.133031189441681,425.057739257812,2720.92529296875,3.00996017456055,0.200000002980232,1243.87609863281,0.381014049053192,7.0,1.12862730026245,0.0,197.201049804688,195.447738647461,34.5128059387207,-1.1149879693985,16.0,1.8994026184082,2425.00561523438,2.71335864067078,-0.0720711424946785,1.02089488506317,3.341064453125,101.371711730957,512.937377929688,2.83297967910767,0.8476243019104,0.545308649539948,2.0,1501.04443359375,1.67999994754791,1.00482678413391,41.6482467651367,0.0514053702354431,0.5,0.117655076086521,126.269721984863,24.2711058263971,261.642395019531,-0.158299997448921,2.0,-765.662414550781,10.3469387755102,1.98900020122528,8.0,7.0,138.27,7.98676748582231,-49.4912643432617,1.21791124343872,3.63872194290161,8.0,2.0,1.0,0.929478108882904
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,10.0833330154419,-0.174161747097969,0.0707081332802773,0.479527235031128,4.296875,-0.0576232820749283,8.57147884368896,2.0,0.0,2.03365111351013,0.107541978359222,0.0239135846495628,0.195763722062111,0.0,2.78993105888367,0.333333343267441,2.25,0.0,2.0,0.020833333954215,3.54953527450562,5.65685415267944,-0.00718636950477958,0.0,0.0913918539881706,2.0,2.0,53.6752014160156,0.0642559081315994,118.0,0.86472499370575,1.02980756759644,0.0,181.539672851562,1.18151795864105,-0.37551736831665,2.45000004768372,0.0,-172.981140136719,0.0,0.0555555559694767,-28.554801940918,0.0,0.189678534865379,0.32587993144989,1.30782091617584,2.0,0.0,13.4176559448242,15.3778162002563,0.0,0.300146102905273,0.0,0.534679651260376,0.0,0.166666666666667,0.540866792201996,0.509472608566284,56.0,0.0,198.991994857788,0.0312256291508675,0.646095514297485,2.0,49.566,0.0,3.0106,0.804737865924835,0.61015397310257,1.67798471450806,0.0,3.30192732810974,0.235702261328697,0.0,268.040008544922,2.94267082214355,34.9698524475098,6.28742122650146,28.9744453430176,0.0,354.483612060547,17.2318420410156,2.0565938949585,18.4599990844727,25.1353168487549,1.00982761383057,192.0,8.23898410797119,31.99928855896,0.482896149158478,11.9962921142578,0.363700062036514,20.0,25.3783435821533,4.01333904266357,26.3351039886475,0.0,0.0,0.200000002980232,1028.76110839844,2.93570041656494,9.26933479309082,0.0,965.876586914062,6.0,2.0169792175293,0.110492341220379,81.3828125,568.75390625,1.28480136394501,0.142857149243355,77.5460891723633,0.465320348739624,0.0,1.15470051765442,0.0,27.0597801208496,30.3434886932373,4.7528076171875,-0.443383187055588,8.0,0.825921177864075,371.746337890625,2.41710042953491,-0.0731913298368454,0.273515462875366,5.05401706695557,40.7371444702148,208.599456787109,0.606073260307312,0.908608138561249,0.110772527754307,0.0,198.765213012695,1.89999997615814,0.445177972316742,12.1823396682739,0.0,0.428571432828903,0.0771516785025597,35.6555366516113,10.0833333333333,70.8257369995117,1.14359998703003,0.0,-67.4867095947266,4.296875,6.51503372192383,2.0,2.0,18.46,2.25,-11.1403465270996,1.47690069675446,0.0,2.0,0.0,0.75,0.366532981395721
+InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,14.0625,-0.332251310348511,0.0120716588571668,3.39120268821716,8.14404392242432,0.213571786880493,14.3378782272339,4.0,1.0,1.12162148952484,0.285036414861679,-0.0671512931585312,0.258160471916199,0.0,1.73492097854614,7.45430564880371,6.36999988555908,0.0,3.0,0.0277777779847383,1.96626496315002,7.37723922729492,-0.0469579882919788,3.0,0.182626768946648,1.0,2.0,68.4308013916016,0.043919637799263,273.0,0.370448738336563,0.448966205120087,0.0,273.026000976562,0.410016417503357,-0.325354844331741,2.33800005912781,0.0,-383.8642578125,1.0,0.0833333358168602,-36.9504776000977,0.0,0.142258897423744,0.478009849786758,9.93762588500977,9.0,4.0,13.9148626327515,41.1813850402832,0.5,0.297325909137726,0.0,0.500417351722717,0.0,0.1875,0.531155943870544,0.703567922115326,70.0,1.0,249.031993865967,0.0522124916315079,0.780148267745972,2.0,65.6238,0.0,3.1443,0.78147441148758,0.167520388960838,3.70147347450256,0.0,1.19055080413818,0.0,0.0,385.049987792969,3.38026475906372,34.970157623291,10.4633235931396,33.3344345092773,0.0,446.701141357422,21.232120513916,2.29065799713135,41.8199996948242,27.4010753631592,1.44686317443848,537.0,9.79407691955566,24.6821365356445,0.779138445854187,11.9985275268555,0.231354102492332,25.0,32.4251365661621,5.31082391738892,23.6706695556641,0.0,0.0,0.0,996.670837402344,3.35380482673645,8.84902477264404,2.0,879.089599609375,6.0,1.86692380905151,0.202693626284599,149.460220336914,713.855102539062,1.16631376743317,0.0,210.135452270508,0.499582648277283,0.0,0.0,0.0,0.45616090297699,62.2226791381836,15.5943651199341,-0.702394425868988,10.0,0.624105930328369,768.369873046875,0.0,-0.0676119402050972,0.297938764095306,4.94142436981201,65.4850311279297,273.482147216797,0.17308197915554,0.817373216152191,0.116120301187038,0.0,384.505615234375,2.11999988555908,0.304342657327652,28.5345516204834,0.0,0.454545468091965,0.0,99.807014465332,14.0625,149.210922241211,3.15240001678467,2.0,-209.784942626953,8.14404432132964,4.84269618988037,3.0,3.0,41.82,6.37,-20.1937370300293,1.17668616771698,0.0,3.0,1.0,0.833333313465118,0.396930009126663
+InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,15.3900003433228,-0.076519750058651,0.118364118039608,1.14072048664093,7.69526624679565,-0.0471463613212109,12.6124486923218,7.0,0.0,2.16528463363647,0.130420804023743,-0.0450176931917667,0.342002630233765,0.0,3.54835987091064,8.05471801757812,4.5,0.0,4.0,0.0489014610648155,4.65950155258179,13.6343536376953,0.000437161012087017,1.0,0.0680839866399765,1.0,2.0,83.8023986816406,0.0841508135199547,300.0,1.04687249660492,1.46475899219513,0.0,222.413436889648,1.57182514667511,-0.263880491256714,2.0239999294281,0.0,-252.555480957031,0.0,0.170103460550308,-28.7284812927246,0.0,0.24753525853157,0.372373729944229,1.81063938140869,5.0,2.0,17.1944847106934,45.9580345153809,0.0,0.154724925756454,0.0,0.589306831359863,0.0,0.2,0.483408153057098,0.669171214103699,92.0,0.0,283.072993278503,0.0351613461971283,0.705294609069824,2.0,77.949,0.0,3.9816,1.03125095367432,0.385249048471451,4.31349039077759,0.0,4.13085174560547,0.164266422390938,0.0,682.049987792969,5.11762857437134,34.970157623291,6.80609607696533,35.9199523925781,0.0,504.684875488281,25.2875881195068,3.84182238578796,,34.9699668884277,2.49677777290344,720.0,11.8190212249756,37.2537956237793,1.37137305736542,11.9985179901123,0.232245922088623,31.0,40.0035171508789,6.4038782119751,41.8374404907227,2.0,0.0,0.0,1912.169921875,4.72640943527222,10.9679012298584,0.0,1894.71276855469,8.0,3.08568215370178,0.0737694799900055,172.833724975586,1612.59521484375,2.22398972511292,0.0,196.256607055664,0.410693198442459,1.0,1.35788226127625,0.0,96.7293090820312,102.397956848145,10.3122282028198,-0.466351389884949,9.0,1.3208122253418,614.949279785156,1.08274495601654,-0.0530480183660984,0.793059766292572,4.69641160964966,47.7703247070312,319.142761230469,1.49286139011383,0.931915998458862,0.329867243766785,0.0,362.393798828125,2.45000004768372,0.621722519397736,19.0418434143066,0.0,0.5,0.0700673311948776,36.8713035583496,15.39,120.449371337891,1.34560000896454,1.0,-136.772979736328,7.69526627218935,6.34087181091309,3.0,4.0,34.48,4.5,-15.558087348938,1.24103093147278,0.200000002980232,3.0,1.0,1.0,0.26328906416893
+InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,17.3553714752197,-0.0473481863737106,0.138019859790802,3.73293685913086,6.62993574142456,-0.0542925596237183,11.7071418762207,2.0,2.0,5.35011386871338,0.149009257555008,-0.0322443544864655,0.173449024558067,0.0,7.32470655441284,0.595275402069092,3.34710741043091,0.0,2.0,0.0360843911767006,11.3090038299561,10.9242362976074,-0.0217030700296164,0.0,0.142103508114815,0.0,6.0,95.5805969238281,0.164400517940521,286.0,2.87041640281677,3.54094767570496,0.0,398.106079101562,4.78059816360474,-0.358533978462219,4.57499980926514,0.0,-595.493835449219,0.0,0.090721845626831,-56.7585144042969,0.16666667163372,0.427037388086319,0.467266976833344,15.6641807556152,0.0,0.0,9.07924175262451,32.6738014221191,0.0,0.266398340463638,0.0,0.275714904069901,0.0,0.0909090909090909,0.539785921573639,0.412419021129608,110.0,2.0,400.858989715576,0.0297889113426208,0.886071979999542,6.0,89.0796,0.0,6.609,1.98477494716644,0.506209433078766,2.03059244155884,0.0,16.1332454681396,0.858600735664368,0.0,364.079986572266,5.84993171691895,34.9739608764648,8.06073188781738,68.8254623413086,0.0,471.546081542969,34.3746070861816,4.48265647888184,40.4599990844727,57.7492179870605,2.89143300056458,860.0,14.5595951080322,88.6063537597656,1.63741481304169,11.9985208511353,0.239022552967072,27.0,41.5647583007812,7.71070098876953,76.0386962890625,0.0,0.0,0.0,3092.42138671875,6.5242166519165,11.8190536499023,0.0,3270.96704101562,10.0,5.06316947937012,0.145342662930489,83.2987976074219,2545.82104492188,3.19599485397339,0.0,124.599761962891,0.724285125732422,1.0,0.0,0.0,-246.558334350586,70.8287506103516,8.99980640411377,-1.0833979845047,7.0,2.09383940696716,822.181518554688,0.0,-0.103262290358543,1.20944762229919,6.29478883743286,73.1321029663086,151.547744750977,1.61581802368164,0.857896506786346,0.629848182201385,0.0,226.687698364258,2.00999999046326,1.22670710086823,16.3735904693604,0.0,0.5,0.398520827293396,78.1077423095703,17.3553719008264,218.820526123047,3.95779991149902,1.0,-327.315460205078,6.62993572084481,4.51310110092163,2.0,2.0,40.46,3.34710743801653,-31.1975345611572,1.5132622718811,0.0,2.0,0.0,1.0,0.291775077581406
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,2.0,-0.0594613291323185,-1.90332058648022e-17,53.2121543884277,0.0,0.0,0.828677475452423,0.0,0.0,0.0,0.276520878076553,0.0,1.18722431885487e-09,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.354749709367752,0.0,0.0,7.0145001411438,0.0,2.0,0.0,0.0,0.0,113.09733581543,0.0,-0.443253338336945,-0.35699999332428,0.0,-30.103588104248,0.0,0.0,-30.103588104248,0.0,0.0,0.666666686534882,0.322056263685226,1.0,0.0,1.7532069683075,8.15274459053938e-10,0.0,0.5,0.0,0.64525032043457,0.0,0.0,0.666666686534882,0.171748951077461,2.0,0.0,26.0179996490479,0.0820948407053947,0.921348690986633,0.0,6.67,0.0,0.13978,0.0,6.91491613704192e+15,9.83826020650724e-10,0.0,0.0,0.0,0.0,2.00999999046326,0.0,14.0499534606934,0.828677475452423,2.35998797416687,0.0,205.711486816406,1.16618525981903,0.0,23.7900009155273,0.0,0.0,1.0,1.02456390857697,0.0,0.0,11.9531211853027,1.0,3.0,3.52679300308228,0.258198887109756,0.0,0.0,0.0,0.0,0.0,0.0,2.98399686813354,0.0,0.0,0.0,0.0,0.62640368938446,65.582633972168,0.0,0.0,0.0,17.4564018249512,0.354749709367752,0.0,0.0,0.0,92.6141510009766,0.828677475452423,8.34404277801514,-0.0944252014160156,1.0,0.0,84.8586654663086,0.0,-0.0944252014160156,0.0,2.33450317382812,56.2761459350586,205.711486816406,-1.57723887525855e-17,0.64525032043457,0.0,0.0,54.7550811767578,1.46000003814697,0.0,26.1725597381592,0.0,0.0,0.0,113.09733581543,2.0,36.0564270019531,0.567499995231628,0.0,-9.59728908538818,0.0,113.09733581543,1.0,0.0,23.79,0.0,-9.59728908538818,6.91491613704192e+15,0.0,1.0,0.0,0.0,0.118922658264637
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,13.0,-0.25776344537735,0.110816031694412,0.0,7.40816307067871,0.207857683300972,11.830904006958,0.0,0.0,1.43566012382507,0.219300553202629,-0.19646829366684,0.387876242399216,0.0,2.31066012382507,1.47084140777588,6.12244892120361,1.0,8.0,0.0,1.73299515247345,0.0,0.125257968902588,2.0,0.0145768187940121,2.0,0.0,67.4418029785156,0.0,146.0,3.29203581809998,5.67750644683838,0.0,90.2978668212891,4.92355966567993,-0.322603613138199,3.80900001525879,0.0,-90.606185913086,0.0,0.0,-10.2174215316772,0.0,0.0,0.472169935703278,9.07696342468262,13.0,2.0,31.0365180969238,41.0086631774902,0.0,0.125980779528618,2.0,0.81211918592453,1.0,0.666666666666667,0.527606248855591,0.814892113208771,52.0,0.0,243.250001907349,0.0249024610966444,0.519962728023529,0.0,68.353,0.0,4.3783,0.926776707172394,0.471871435642242,4.58892679214478,0.176776692271233,0.0,0.0,0.0,685.059997558594,2.38388347625732,31.9740753173828,5.93092346191406,38.5826110839844,0.0,473.606658935547,34.3139381408691,1.10355341434479,110.959999084473,44.3260612487793,0.728553414344788,280.0,11.6607990264893,34.389705657959,0.25,11.8900003433228,0.320509254932404,30.0,37.5894813537598,9.67852687835693,35.8325004577637,0.0,0.0,0.5,1078.37683105469,9.97224903106689,12.1209096908569,6.0,1023.54962158203,0.0,8.14529705047607,0.218497395515442,187.590042114258,869.674133300781,7.65718603134155,0.412740916013718,188.230560302734,0.187880828976631,0.0,3.34758639335632,0.0,300.016723632812,88.5219650268555,5.75217771530151,-0.188522338867188,4.0,4.77620124816895,482.253479003906,0.0,-0.0212591700255871,3.56829428672791,5.29703521728516,22.1858539581299,390.314575195312,1.31105387210846,0.98542320728302,1.16189503669739,0.0,391.647308349609,1.57000005245209,2.19089031219482,11.9684324264526,0.335410207509995,0.5,0.0,7.00580072402954,13.0,43.3982772827148,3.01279997825623,4.0,-43.546459197998,7.40816326530612,1.97159171104431,5.0,8.0,110.96,6.12244897959184,-4.91061973571777,1.47164762020111,0.0,5.0,0.0,1.0,0.324194967746735
+InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,21.043478012085,-0.213988929986954,0.169549584388733,0.0,8.39273357391357,0.039333138614893,12.9377536773682,2.0,0.0,4.830078125,,0.091245673596859,0.212159618735313,0.0,6.51092433929443,1.88988161087036,5.5,0.0,7.0,0.020833333954215,10.3406858444214,8.5908784866333,-0.0441547483205795,1.0,0.0,0.0,0.0,44.2360992431641,0.0383675172924995,309.0,1.25900554656982,1.68115901947021,4.0,396.180450439453,2.1241626739502,,4.17199993133545,0.0,-620.518676757812,0.0,0.0555555559694767,-44.0141067504883,1.44224953651428,0.124002821743488,0.448094666004181,6.43281745910645,7.0,3.0,23.4058971405029,45.5253105163574,0.0,0.213718101382256,0.0,0.429938465356827,0.0,0.304347826086957,0.39583432674408,0.673392295837402,114.0,0.0,319.153991699219,0.0129744121804833,0.857085466384888,3.0,81.789,0.0,4.9706,3.13522124290466,0.432008922100067,2.74486899375916,0.288675129413605,4.13085174560547,0.851455628871918,1.65458810329437,863.099975585938,5.42603302001953,,7.99929428100586,31.6839733123779,1.0,694.978393554688,27.7901458740234,4.89762687683105,71.5199966430664,44.4582748413086,3.61649513244629,1078.0,12.3845481872559,45.1969032287598,1.94220995903015,,0.170457869768143,37.0,40.394100189209,6.41943359375,52.2169647216797,1.0,0.0,0.0,1943.64770507812,4.84636640548706,,5.0,2152.31225585938,5.0,2.94912719726562,0.266108602285385,207.658126831055,2137.96752929688,2.04498720169067,0.814325273036957,325.2451171875,0.570061504840851,0.0,3.25857257843018,0.0,-97.3824920654297,106.627769470215,6.26657629013062,-0.892860412597656,13.0,1.43785881996155,1088.51184082031,3.91424512863159,-0.0633316189050674,0.70361715555191,,53.0310440063477,298.797943115234,2.19359087944031,1.0,0.347575187683105,0.0,467.993103027344,1.78999996185303,0.838813781738281,9.01693630218506,0.0134987309575081,0.444444447755814,0.114049226045609,0.0,21.0434782608696,275.336853027344,2.53629994392395,2.0,-431.247100830078,8.39273356401384,0.0,5.0,7.0,94.88,5.5,-30.5888538360596,1.27593791484833,0.0,1.0,0.0,0.800000011920929,0.468742489814758
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,7.0,-0.270283311605453,0.0838717743754387,0.776118040084839,2.34375,0.206535488367081,6.63504981994629,0.0,0.0,1.70710682868958,0.310005456209183,-0.106848865747452,0.345690727233887,0.0,1.0,0.0,2.66666674613953,1.0,2.0,0.0,0.0,0.0,0.0149754844605923,3.0,0.176961913704872,1.0,0.0,29.9951992034912,0.0,34.0,0.91981852054596,0.488938212394714,1.0,124.332916259766,0.0,-0.310396999120712,-0.545000016689301,0.0,-109.426429748535,0.0,0.0,-17.6997222900391,0.0,0.0,0.481113314628601,0.0144961597397923,7.0,0.0,18.4396553039551,12.0639657974243,0.5,0.17782811820507,1.0,0.635270833969116,0.0,0.333333333333333,0.531442523002625,0.55910712480545,28.0,0.0,133.068000793457,0.0432414896786213,0.504384994506836,0.0,32.3179,0.0,1.0626,1.20710682868958,0.335584342479706,2.29367518424988,0.25,0.0,0.0,0.0,154.050003051758,0.25,31.972677230835,3.7848813533783,20.6870937347412,0.0,280.566314697266,20.7647323608398,0.0,87.4300003051758,20.2653427124023,0.0,44.0,5.28974771499634,8.99843120574951,0.0,11.9986572265625,0.352631628513336,15.0,18.0883445739746,3.39047694206238,1.0,0.0,0.0,0.0,237.654052734375,2.66997361183167,7.44550371170044,0.0,155.851867675781,0.0,1.75136542320251,0.352215349674225,73.8227233886719,27.5131607055664,0.33557802438736,0.25,64.9719924926758,0.364729195833206,0.0,0.0,0.0,92.225212097168,23.5300960540771,5.02495098114014,-0.321001172065735,4.0,0.0,300.021026611328,0.0,-0.0519219301640987,0.0,3.95274472236633,32.440357208252,216.558135986328,0.55649346113205,0.823038101196289,0.0,0.0,190.594604492188,1.12999999523163,0.589073300361633,14.7406358718872,0.0790964961051941,0.5,0.0,60.3247299194336,7.0,42.383975982666,0.120399996638298,0.0,-37.302490234375,2.34375,3.90655112266541,4.0,2.0,87.43,2.66666666666667,-6.0336766242981,1.34814023971558,0.0,4.0,0.0,1.0,0.311242431402206
+InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,8.59171581268311,-0.257948398590088,0.0422971360385418,5.16541385650635,3.3950617313385,0.281851977109909,8.77586650848389,0.0,5.0,1.13807117938995,0.161636397242546,-0.290753066539764,0.247252136468887,0.0,2.17271661758423,1.0,2.49307489395142,0.0,1.0,0.0801747217774391,2.31975698471069,2.71847081184387,0.160171255469322,6.0,0.277690559625626,0.0,0.0,35.2267990112305,0.0710250064730644,126.0,0.277726292610168,0.365296095609665,0.0,134.96809387207,0.330557614564896,-0.279203981161118,2.08200001716614,0.0,-201.778396606445,0.0,0.234708055853844,-29.6424217224121,0.0,0.339345902204514,0.402217000722885,0.375891596078873,0.0,0.0,14.2320699691772,16.6483993530273,0.0,0.282838046550751,0.0,0.662456512451172,0.0,0.0769230769230769,0.612436830997467,0.990377902984619,62.0,0.0,156.107997894287,0.069802038371563,0.825787007808685,0.0,39.7885,3.0,-1.307,0.98559856414795,0.25718167424202,2.16985177993774,0.0,2.38110160827637,0.0,0.0,397.059997558594,3.01319003105164,14.0080919265747,6.23482084274292,14.1599283218384,0.0,288.818298339844,14.6618528366089,1.86326289176941,,18.5722637176514,1.33633148670197,201.0,6.43877744674683,14.8280382156372,0.573766946792603,11.8999996185303,0.186088606715202,22.0,23.8279304504395,3.7983021736145,14.8246688842773,0.0,2.82842707633972,0.0,809.763977050781,2.83387994766235,8.73788356781006,0.0,699.65869140625,0.0,1.30667591094971,0.126693531870842,105.915664672852,553.267578125,0.831776738166809,0.0,158.344787597656,0.337543457746506,3.0,0.0,0.0,129.917785644531,30.4460163116455,11.1601734161377,-0.504630208015442,9.0,0.469137102365494,597.784912109375,0.0,-0.0741331204771996,0.238987594842911,5.45890617370605,57.5530433654785,264.885864257812,0.371194005012512,0.722309470176697,0.103508926928043,1.0,396.006530761719,1.46000003814697,0.310001134872437,27.910623550415,0.0,0.5,0.0,111.035667419434,8.59171597633136,53.9675254821777,-0.613099992275238,1.0,-80.6818923950195,3.39506172839506,6.71941423416138,3.0,1.0,107.43,2.04081632653061,-11.8526401519775,1.27183544635773,2.67269611358643,3.0,1.0,1.0,0.274559199810028
+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%2C1-2H3,16.0555553436279,-0.258440911769867,0.0365116707980633,0.0403227843344212,8.22684288024902,0.201358571648598,20.1487941741943,4.0,0.0,2.27692127227783,0.219341933727264,-0.194342568516731,0.183730959892273,0.0,3.26561498641968,5.32517290115356,6.14400005340576,,8.0,0.0277777779847383,2.90467572212219,5.51069116592407,0.0954204350709915,2.0,0.0279205981642008,,,92.4509963989258,0.0655177310109138,307.0,3.89029359817505,6.37894535064697,,224.378204345703,5.63368225097656,-0.322603493928909,4.23000001907349,0.0,-268.843048095703,0.0,0.0833333358168602,-23.3292427062988,0.0,0.142258897423744,0.474894970655441,15.8834133148193,11.0,2.0,30.3633117675781,72.4436645507812,0.0,0.334818035364151,,0.653977036476135,,0.444444444444444,0.591330528259277,0.783575057983398,82.0,,326.746999740601,0.0253615416586399,0.810071170330048,1.0,87.53,0.0,6.0709,1.41957592964172,0.27984955906868,3.70195722579956,0.176776692271233,0.333333343267441,0.0,0.0,850.070007324219,4.01741123199463,34.9688529968262,15.7111711502075,51.2953643798828,,630.34375,42.2656745910645,2.57637596130371,110.959999084473,58.8993225097656,1.54124927520752,708.0,14.3969869613647,49.6327514648438,0.836242616176605,11.8500003814697,0.268412441015244,34.0,46.1426887512207,11.1060810089111,46.1238098144531,0.0,0.0,0.5,1910.88977050781,11.2886247634888,12.2949371337891,4.0,1798.82666015625,6.0,9.15103435516357,0.182991549372673,274.988128662109,1452.2431640625,8.21018314361572,0.16666667163372,329.482269287109,0.346022993326187,0.0,2.60468912124634,0.0,199.692443847656,135.380340576172,10.6641712188721,-0.414594054222107,6.0,5.11293649673462,776.951354980469,0.478091448545456,-0.0359769985079765,4.05038070678711,5.31878805160522,39.7749061584473,424.070648193359,0.735666155815125,0.972079396247864,2.44117069244385,0.0,508.108337402344,1.89999997615814,2.58399653434753,16.4456634521484,0.335410207509995,0.454545468091965,0.0,18.1050796508789,16.0555555555556,145.497787475586,3.98539996147156,3.0,-174.330963134766,8.22684310018904,2.28558039665222,5.0,8.0,110.96,6.144,-15.1278209686279,1.3460750579834,0.0,5.0,0.0,0.833333313465118,0.341792225837708
+InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,14.9173555374146,-0.114097781479359,0.0173223521560431,3.21600365638733,6.01171875,-0.0961565524339676,13.4928283691406,4.0,0.0,3.89331889152527,,0.0597569458186626,0.183608144521713,0.0,6.67327117919922,4.19578075408936,2.49343585968018,0.0,0.0,0.168402776122093,10.3786191940308,14.3636169433594,-0.08978271484375,4.0,0.415140569210052,0.0,0.0,54.2957992553711,0.346851021051407,306.0,2.72970271110535,3.99146032333374,2.0,318.903228759766,5.61305141448975,,1.3400000333786,0.0,-462.293365478516,0.0,0.175925925374031,-60.6452522277832,0.200000002980232,0.417773127555847,0.575416326522827,0.000288999988697469,2.0,0.0,12.1688280105591,29.8095436096191,0.0,0.349302142858505,0.0,0.417889654636383,0.0,0.0,0.539641439914703,0.605787515640259,108.0,0.0,292.299997329712,0.0470929481089115,0.782684326171875,0.0,76.972,0.0,2.15136,1.26256453990936,0.486987739801407,2.47739315032959,0.0,12.7624530792236,0.508714139461517,0.0,296.059997558594,6.77163600921631,,10.7817077636719,34.5244216918945,0.0,320.409301757812,29.6756954193115,5.76115036010742,,47.0190200805664,4.09578990936279,724.0,11.6245155334473,65.8111114501953,2.90776705741882,,0.197985962033272,24.0,36.9111709594727,7.48245429992676,53.3403434753418,0.0,0.0,0.0,3404.0927734375,6.50081920623779,,0.0,3657.9609375,10.0,5.86903953552246,0.138943001627922,125.420585632324,2892.39599609375,4.54733562469482,0.0,181.814086914062,0.582110345363617,0.0,0.0,0.0,-89.9666442871094,49.5453567504883,14.1339349746704,-0.843847632408142,20.0,3.71890878677368,794.167907714844,0.0,-0.110698878765106,2.40251278877258,,86.4446487426758,228.936599731445,0.233727514743805,0.584859430789948,1.52427458763123,0.0,331.874542236328,2.33999991416931,0.96083414554596,25.7993927001953,0.0,0.444444447755814,0.331546127796173,227.430541992188,14.9173553719008,174.707901000977,-0.017000000923872,0.0,-253.262710571289,6.01171875,7.01418876647949,4.0,0.0,138.2,2.493435943866,-33.2238845825195,1.60204541683197,0.0,6.0,0.0,0.800000011920929,0.486324965953827
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,5.0,-902.330749511719,,,1.0,338.374053955078,,0.0,3.0,0.0,30.0391426086426,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,4.0,,0.0,0.0,1.44289994239807,0.0,12.0,0.0,0.0,1.0,,0.0,-7.51094722747803,-0.152999997138977,0.0,,0.0,0.0,,3.0,0.0,,5.78691148757935,5.0,0.0,14.0319995880127,,0.0,,0.0,,0.0,0.0,,,20.0,0.0,138.917995452881,,,0.0,2.3652,0.0,-0.856,2.0,,,0.5,0.0,0.0,0.0,4.05000019073486,0.0,74.9217987060547,,46.0090942382812,0.0,,33.2377510070801,0.0,86.25,10.6468143463135,0.0,16.0,2.73203825950623,0.0,0.0,15.9937610626221,,5.0,7.51800012588501,0.948683321475983,0.0,0.0,0.0,0.0,14.0874357223511,0.0,2.46533966064453,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,,,0.0,0.0,0.0,,,,,5.0,0.0,,0.0,,0.0,1.45597112178802,,,,,0.0,0.0,,0.910000026226044,0.0,,0.0,0.5,0.0,,5.0,,-2.40560007095337,0.0,,1.0,,2.0,0.0,86.25,0.0,,,0.0,4.0,0.0,1.0,1127.91345214844
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,5.14285707473755,-0.0175801925361156,3.7834720956198e-07,15.5693912506104,2.34375,-0.00918847601860762,4.5677318572998,5.0,1.0,0.40824830532074,0.104978062212467,-0.000699272553902119,0.412838369607925,0.0,0.433012694120407,6.08364343643188,1.5,,0.0,0.0320750139653683,0.40824830532074,3.04182171821594,-2.80631793430075e-05,0.0,0.212230116128922,,,32.5612983703613,0.0143443830311298,45.0,0.086066298186779,0.0745356008410454,,188.319396972656,0.0573775321245193,-0.360415607690811,0.94599997997284,0.0,-113.984954833984,0.0,0.102062076330185,-20.9830856323242,0.0,0.102062076330185,0.490525662899017,0.706104099750519,0.0,0.0,6.559241771698,5.05753993988037,0.0,0.190370932221413,,0.515134632587433,,0.0,0.491915583610535,0.311797946691513,30.0,,88.0649976730347,0.0500940270721912,0.457172006368637,0.0,28.1068,,1.3922,0.288675129413605,0.182617917656898,1.88573503494263,0.0,0.0,0.0,0.0,127.01000213623,1.30671286582947,15.9949159622192,2.68199515342712,7.77446889877319,,305.966064453125,7.33209180831909,0.901047587394714,20.2299995422363,8.66418361663818,0.20412415266037,42.0,3.83396482467651,5.66418409347534,0.0,11.8500003814697,0.595431268215179,13.0,15.3627576828003,2.13429045677185,1.33209192752838,0.0,0.0,0.0,309.035888671875,1.33554911613464,6.71390008926392,0.0,183.180419921875,6.0,0.756193578243256,0.35981348156929,77.70849609375,28.9534301757812,0.427994102239609,0.0,47.034984588623,0.484865367412567,0.0,0.0,0.0,11.7564373016357,9.62528038024902,7.55672645568848,-0.293476730585098,7.0,0.242140486836433,235.085784912109,0.0,-0.054025087505579,0.0286887660622597,4.59418439865112,40.4393653869629,200.075836181641,1.7281886357523e-06,0.787769854068756,0.0,0.0,121.100830078125,2.00999999046326,0.0745356008410454,19.4562816619873,0.0,0.25,0.0,82.4291687011719,5.14285714285714,73.1423492431641,0.840300023555756,0.0,-44.2712135314941,2.34375,23.3161602020264,1.0,0.0,20.23,1.5,-8.14972972869873,1.16505920886993,0.0,1.0,,0.333333343267441,0.0549920089542866
+InChI%3D1S%2FCBrN%2Fc2-1-3,3.0,-0.0575265251100063,7.34920725146905e-17,70.6321716308594,2.0,-0.000206869022804312,1.44499921798706,0.0,0.0,0.0,0.282771736383438,0.0,2.40436559550972e-10,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.585617005825043,0.0,0.0,15.3908004760742,0.0,6.0,0.0,0.0,0.0,62.8809394836426,0.0,-0.240711137652397,0.602999985218048,0.0,-15.135838508606,0.0,0.0,-15.135838508606,0.0,0.0,0.666667401790619,0.532170236110687,3.0,0.0,1.95000004768372,5.0203718959807e-10,0.0,0.5,0.0,0.724712610244751,0.0,0.0,0.666666686534882,0.174442887306213,6.0,0.0,105.921998977661,0.0747877284884453,0.661064982414246,1.0,14.54,0.0,0.86238,0.0,2608234758144.0,3.4743063981324e-10,0.0,0.0,0.0,0.0,2.01999998092651,0.0,78.9185180664062,1.44499921798706,46.6180801391602,0.0,94.6530456542969,7.81886053085327,0.0,23.7900009155273,7.75825214385986,0.0,4.0,2.91117453575134,0.0,0.0,11.9998188018799,1.0,3.0,5.90999984741211,1.20558726787567,0.0,0.0,0.0,0.0,20.2006053924561,0.439155042171478,5.89036512374878,0.0,0.0,0.0,0.0,0.996429562568665,37.8121337890625,0.0,0.0,0.0,9.10161972045898,0.275287389755249,0.0,0.0,0.0,102.657363891602,1.44499921798706,3.90207600593567,-0.0662634149193764,2.0,0.0,54.9819526672363,0.0,-0.0662634149193764,0.0,4.11899852752686,32.2187957763672,165.538299560547,1.06195981520955e-16,0.414382964372635,0.0,0.0,39.8461151123047,1.35000002384186,0.0,17.0829563140869,0.0,0.5,0.0,133.766204833984,3.0,14.3632173538208,0.729499995708466,0.0,-3.45731687545776,2.0,62.8809394836426,1.0,0.0,23.79,0.0,-3.45731687545776,2608234758144.0,0.0,1.0,0.0,1.0,0.11546678841114
+InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,26.2539024353027,-0.558466255664825,0.0947996973991394,0.0,11.7438020706177,0.0591758377850056,21.4641952514648,6.0,0.0,5.52587032318115,,0.220341101288795,0.320754259824753,0.0,7.19236278533936,5.83003234863281,7.82840251922607,0.0,10.0,0.0481125228106976,9.98253154754639,17.3613338470459,-0.616881966590881,4.0,0.129695743322372,3.0,1.0,43.6910018920898,0.0817336365580559,737.0,1.33146333694458,1.50493860244751,4.0,453.820251464844,1.65050780773163,,5.46500015258789,0.0,-1151.57092285156,0.0,0.136082768440247,-64.7423400878906,1.19526600837708,0.276854544878006,0.471887707710266,2.59338808059692,9.0,2.0,27.1606903076172,125.901580810547,2.51648926734924,0.1883345246315,0.0,0.437211841344833,0.0,0.32258064516129,0.568728685379028,1.10942697525024,150.0,0.0,434.644988059998,0.0269597675651312,0.600620329380035,4.0,98.7075,0.0,5.3024,3.24673223495483,0.164070218801498,6.88473272323608,0.288675129413605,7.40534687042236,0.838727176189423,1.52960360050201,1066.11999511719,7.43822765350342,,12.5446643829346,48.0001564025879,0.0,701.794616699219,38.6269454956055,5.98611402511597,95.9700012207031,60.7958450317383,3.86503672599792,2719.0,15.9510536193848,63.0229530334473,2.7624499797821,,0.123779602348804,43.0,50.9133071899414,8.56147193908691,60.5966949462891,2.0,0.0,0.608220219612122,2355.9091796875,5.96944141387939,,4.0,2448.91479492188,10.0,3.79345273971558,0.164221227169037,284.295379638672,2200.4296875,2.41224527359009,0.0,721.400817871094,0.562788128852844,0.0,1.14099156856537,0.0,-101.262031555176,323.104614257812,17.5304889678955,-1.42807745933533,19.0,1.51451098918915,2046.18908691406,1.00009059906006,-0.0802877843379974,0.757214725017548,,86.4821166992188,352.558227539062,2.03479933738708,0.87030428647995,0.423099100589752,0.0,894.618103027344,2.11999988555908,0.782682538032532,21.7397766113281,0.0134987309575081,0.5,0.115710437297821,104.583854675293,26.2539021852237,365.950897216797,1.61039996147156,2.0,-928.60205078125,11.7438016528926,1.76960146427155,7.0,10.0,107.65,7.82840236686391,-52.2068328857422,1.20468664169312,0.0,5.0,0.0,1.0,1.05155885219574
+InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,18.7810649871826,-0.255950272083282,0.0488632842898369,0.515523016452789,10.222222328186,-0.0325442887842655,25.7792778015137,13.0,0.0,2.02338242530823,0.16755498945713,0.085862934589386,0.109964206814766,0.0,2.94320964813232,16.9528312683105,6.68244552612305,0.0,7.0,0.0846979916095734,3.75519585609436,15.897159576416,-0.147970616817474,1.0,0.0646281018853188,3.0,0.0,104.525802612305,0.0459180399775505,638.0,0.594517946243286,0.725646257400513,0.0,228.854766845703,0.755476355552673,-0.342916786670685,2.64100003242493,0.0,-392.569213867188,0.0,0.287457466125488,-20.9442310333252,0.0,0.262188702821732,0.388660073280334,0.981288373470306,5.0,3.0,27.8389339447021,92.3584671020508,0.0,0.380879372358322,0.0,0.681816637516022,0.0,0.269230769230769,0.567160427570343,1.1695636510849,118.0,0.0,302.223992347717,0.0402556248009205,0.917396247386932,0.0,92.78,0.0,4.7202,1.10517168045044,0.359270393848419,2.83479785919189,0.0,2.21892499923706,0.0,0.0,1473.0400390625,6.28005695343018,15.9969310760498,21.6848201751709,26.6833953857422,0.0,672.770324707031,28.3249225616455,5.14185523986816,40.5800018310547,37.2067565917969,2.82764840126038,1693.0,13.4619693756104,34.0956687927246,1.98469686508179,11.9882841110229,0.199832320213318,43.0,51.3750686645508,7.82900428771973,27.3249225616455,2.0,0.0,0.608220219612122,1817.96533203125,5.29396677017212,8.51905822753906,2.0,1673.28503417969,15.0,3.24703359603882,0.0975745990872383,352.722015380859,1398.55725097656,2.09905982017517,0.0,605.046630859375,0.318183362483978,1.0,2.22053337097168,0.0,261.544799804688,195.571685791016,20.8253135681152,-0.545800268650055,14.0,1.38088130950928,1233.78295898438,1.32820665836334,-0.0291193686425686,0.580627024173737,6.00899076461792,49.898265838623,490.399566650391,1.25966012477875,0.93537187576294,0.335092395544052,1.0,841.213745117188,3.22000002861023,0.423495441675186,28.9540328979492,0.0,0.5,0.0,46.4840431213379,18.7810650887574,164.604797363281,0.990599989891052,1.0,-282.357116699219,10.2222222222222,1.69591736793518,4.0,7.0,40.58,6.68244575936884,-15.06422996521,1.3150908946991,0.0,4.0,0.0,1.0,0.483245104551315
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,19.3263893127441,-0.373200178146362,0.0938967242836952,0.304242253303528,10.7799997329712,0.20719438791275,19.1711769104004,9.0,0.0,2.37849545478821,0.295319974422455,-0.0427294597029686,0.229921519756317,0.0,3.67015910148621,16.0009994506836,6.42804956436157,0.0,9.0,0.0598527938127518,5.07293701171875,16.7202339172363,-0.318189740180969,4.0,0.0736723318696022,2.0,0.0,91.9810028076172,0.050458237528801,492.0,0.689586639404297,0.850783288478851,2.0,260.956298828125,0.878518044948578,-0.312027782201767,3.38800001144409,0.0,-476.355041503906,0.0,0.185395404696465,-25.7265644073486,0.200000002980232,0.168393835425377,0.322123169898987,2.36021757125854,7.0,4.0,27.6121406555176,88.409896850586,1.26491105556488,0.257136315107346,0.0,0.649843394756317,0.0,0.375,0.490211397409439,1.18623745441437,108.0,0.0,292.204992294312,0.0325095765292645,0.756676197052002,0.0,87.194,0.0,4.0005,0.947694182395935,0.487215578556061,4.40786600112915,0.0,4.32963848114014,0.248005643486977,0.0,1430.0400390625,5.72011423110962,15.9979333877563,12.9632005691528,26.0978755950928,0.0,690.351257324219,25.9925518035889,4.47736597061157,52.5999984741211,33.5414886474609,2.55774283409119,1340.0,13.1575727462769,35.317195892334,1.6691118478775,11.8500003814697,0.170793071389198,43.0,49.9838600158691,7.69254112243652,34.645565032959,2.0,0.0,0.200000002980232,1746.57409667969,5.09678745269775,9.72765064239502,3.0,1744.67468261719,9.0,3.31069374084473,0.161237567663193,360.92724609375,1535.60217285156,2.02693772315979,0.0,658.843994140625,0.350156605243683,2.0,1.88038718700409,2.0,223.343368530273,210.439498901367,18.0560302734375,-0.639183104038239,12.0,1.26641654968262,1360.40563964844,0.70085734128952,-0.0345204398036003,0.595686554908752,4.92710399627686,49.9545211791992,484.299682617188,1.80011081695557,0.926327645778656,0.328884333372116,0.0,884.050598144531,3.10999989509583,0.34552201628685,24.2279586791992,0.0,0.5,0.0448895953595638,54.9047470092773,19.3263888888889,194.479248046875,1.53629994392395,4.0,-355.006439208984,10.78,0.870654702186584,4.0,9.0,52.6,6.42804967129291,-19.1728763580322,1.29955017566681,0.0,4.0,0.0,1.0,0.550307333469391
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,6.125,-0.000279268540907651,0.064270980656147,2.51236534118652,3.11111116409302,-0.000278649618849158,6.31432151794434,5.0,0.0,0.492799282073975,0.0900528952479362,-4.63812102680095e-05,0.247623115777969,0.0,0.594861328601837,7.73231601715088,1.79999995231628,,1.0,0.0320750139653683,0.492799282073975,3.96540641784668,-2.44767352342024e-06,0.0,0.0,,,40.0862007141113,0.0226804614067078,60.0,0.253933906555176,0.253933906555176,,94.094367980957,0.169289261102676,-0.210048526525497,2.93799996376038,0.0,-41.5250396728516,0.0,0.102062076330185,-5.61783361434937,0.0,0.0721687823534012,0.436353504657745,2.2943160533905,2.0,2.0,10.9320697784424,9.19142818450928,0.0,0.266079425811768,,0.717670023441315,,0.125,0.56652969121933,0.316716879606247,34.0,,96.0879974365234,0.0316581353545189,0.847206711769104,0.0,35.82,,2.249,0.20412415266037,0.26742884516716,1.56357192993164,0.0,0.0,0.0,0.0,268.0,1.59538793563843,12.1500825881958,4.34492206573486,8.0,,333.277954101562,8.0,1.10517168045044,0.0,9.0,0.348461717367172,64.0,5.09385824203491,7.0,0.144337564706802,11.8500003814697,0.139904662966728,18.0,20.7479305267334,2.97134375572205,3.0,0.0,0.0,0.0,444.308013916016,1.83915197849274,8.12963104248047,1.0,321.839263916016,5.0,1.25107300281525,0.140554934740067,79.7146148681641,118.681030273438,0.713712811470032,0.0,35.1790733337402,0.282330006361008,1.0,2.00414514541626,0.0,145.089218139648,18.2627792358398,3.51640176773071,-0.124595820903778,6.0,0.407100260257721,147.079788208008,0.5,-0.0168563015758991,0.123928338289261,5.44758939743042,16.1687927246094,239.183578491211,0.405827671289444,1.0,0.0453609228134155,0.0,105.554756164551,2.33999991416931,0.117851130664349,10.5509586334229,0.0,0.400000005960464,0.0,0.0,6.125,31.3595771789551,1.51470005512238,1.0,-13.8393802642822,3.11111111111111,1.89191961288452,0.0,1.0,0.0,1.8,-1.87230002880096,1.27031207084656,0.0,0.0,,0.666666686534882,0.00121357454918325
+InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,19.3263893127441,-0.217294499278069,0.116154409945011,0.107255972921848,9.474609375,0.0593535155057907,12.8543643951416,2.0,3.0,2.87188720703125,0.312511026859283,-0.117039069533348,0.372325539588928,0.0,5.10298681259155,12.6762380599976,6.09418296813965,0.0,0.0,0.020833333954215,6.22625827789307,19.0980911254883,0.107999637722969,3.0,0.340646117925644,1.0,0.0,78.5240020751953,0.0437819585204124,392.0,1.04144847393036,1.39559316635132,1.0,157.647720336914,1.48693943023682,-0.392585426568985,3.23600006103516,0.0,-328.735290527344,1.0,0.0555555559694767,-41.3561134338379,0.92028933763504,0.182469829916954,0.521893560886383,7.12089204788208,0.0,0.0,31.2973823547363,48.432689666748,0.970983564853668,0.133640050888062,0.0,0.714845359325409,0.0,0.0,0.516295373439789,1.49063313007355,112.0,3.0,296.192992210388,0.0462509281933308,0.6515052318573,0.0,86.6789,0.0,3.2908,1.61520767211914,0.35344073176384,4.78600788116455,0.0,6.89726161956787,0.212690398097038,0.0,1994.05004882812,6.30724716186523,15.9997510910034,6.57526540756226,26.8723449707031,0.0,364.523773193359,25.9925518035889,4.09960126876831,,36.0953903198242,3.33329963684082,1150.0,13.6243925094604,39.317195892334,1.81424129009247,11.9966630935669,0.1882134526968,49.0,53.0266189575195,8.40971183776855,45.3047866821289,1.0,0.0,0.0,2066.02978515625,6.39900779724121,10.170352935791,1.0,2217.919921875,4.0,4.32777738571167,0.142104625701904,218.487548828125,2230.19287109375,3.05996179580688,0.0,455.601715087891,0.285154610872269,10.0,1.95609426498413,3.0,237.55451965332,108.273544311523,14.1362762451172,-0.594619393348694,11.0,1.96998369693756,1152.83178710938,1.86484360694885,-0.0748053044080734,1.34899568557739,5.11224126815796,66.9259338378906,395.202239990234,1.49309110641479,0.659353911876678,0.786048769950867,2.0,824.096435546875,2.89000010490417,0.64108020067215,25.56982421875,0.0,0.300000011920929,0.052069615572691,188.326187133789,19.3263888888889,87.1555404663086,-2.66849994659424,8.0,-181.741302490234,9.474609375,5.00633859634399,5.0,0.0,86.99,6.09418282548476,-22.8637256622314,1.39162969589233,0.0,5.0,0.0,0.428571432828903,0.460017919540405
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,18.3402652740479,-0.186606049537659,0.097527652978897,0.69428414106369,8.74089527130127,0.165028631687164,23.7614669799805,6.0,0.0,3.12910223007202,0.111675068736076,-0.158543229103088,0.132383808493614,0.0,4.07780075073242,6.14065170288086,5.86419773101807,0.0,4.0,0.0481125228106976,5.09798383712769,12.7102041244507,0.112170286476612,3.0,0.019788783043623,0.0,0.0,100.993698120117,0.117741622030735,493.0,1.28525996208191,1.47128522396088,0.0,329.717926025391,1.49078774452209,-0.244727745652199,3.0550000667572,0.0,-434.239685058594,0.0,0.136082768440247,-17.3359279632568,0.0,0.368390560150146,0.358248263597488,10.3774175643921,6.0,0.0,29.7637615203857,107.254653930664,0.0,0.327566415071487,0.0,0.605811297893524,0.0,0.173913043478261,0.530425608158112,0.797855615615845,108.0,0.0,270.22999382019,0.0257783997803926,0.826307475566864,0.0,95.899,0.0,4.8718,1.67076325416565,0.366918504238129,3.14563345909119,0.0,3.27389073371887,0.235702261328697,0.0,1654.03002929688,5.45541572570801,14.0051031112671,18.298433303833,23.079963684082,1.0,819.894653320312,24.1632976531982,4.05596828460693,27.9599990844727,32.3847160339355,2.72839641571045,1261.0,13.9604425430298,31.9942226409912,1.20028328895569,11.8500003814697,0.18506233394146,45.0,52.0762405395508,7.40329027175903,24.3570995330811,0.0,0.0,0.0,2000.84338378906,5.73448991775513,9.37973117828369,4.0,1882.27136230469,8.0,3.46250462532043,0.0738453194499016,423.851898193359,1428.86767578125,2.23682713508606,1.29685282707214,558.214416503906,0.394188731908798,0.0,7.77146196365356,0.0,177.011047363281,264.406066894531,18.0356884002686,-0.519147932529449,17.0,1.2901850938797,1101.603515625,6.40648508071899,-0.0207256767898798,0.725323855876923,6.07121133804321,38.8981895446777,506.728973388672,2.31740021705627,0.980211198329926,0.209164381027222,0.0,667.363830566406,3.22000002861023,0.900179088115692,21.5622634887695,0.0,0.5,0.0745356008410454,16.552267074585,18.3402646502836,275.791564941406,3.22140002250671,0.0,-363.218444824219,8.74089490114464,1.36808443069458,3.0,4.0,27.96,5.8641975308642,-14.5005836486816,1.25559234619141,0.25,3.0,2.0,1.0,0.221172869205475
+InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,22.2908096313477,-0.559253811836243,0.133090153336525,0.09733497351408,9.46745586395264,0.29700893163681,13.3261766433716,2.0,0.0,5.29610776901245,0.371390044689178,-0.28104293346405,0.339477449655533,0.0288675129413605,8.33028793334961,1.57780849933624,5.09342575073242,0.0,7.0,0.0925863832235336,11.1513414382935,11.0652961730957,0.130621001124382,6.0,0.153301581740379,1.0,2.0,91.394302368164,0.147609978914261,526.0,1.94238328933716,2.34762477874756,2.0,320.814300537109,2.77377724647522,-0.329440176486969,3.07100009918213,0.078567422926426,-754.233276367188,0.0,0.303412228822708,-54.9488983154297,0.111111111938953,0.617656052112579,0.43807715177536,5.29046010971069,8.0,3.0,29.0723114013672,52.2866859436035,0.471404522657394,0.145574301481247,0.0,0.490995943546295,0.0,0.259259259259259,0.492901653051376,1.15432977676392,132.0,0.0,398.082989692688,0.0296596921980381,0.738881707191467,5.0,88.76,1.0,3.243,2.25423812866211,0.480865001678467,4.52393674850464,0.0,10.0921936035156,0.768694400787354,0.0,1199.10998535156,7.57652282714844,34.969856262207,7.02865743637085,49.3350105285645,2.0,533.655822753906,35.3342971801758,5.15545129776001,,55.9228210449219,3.44541645050049,1687.0,15.3218173980713,64.8817825317383,2.49416971206665,11.9884796142578,0.133786827325821,42.0,48.8056869506836,8.43720054626465,67.1819458007812,1.0,0.0,0.0,2650.70825195312,6.36074876785278,10.9009342193604,4.0,2735.28344726562,5.0,4.33819580078125,0.128960177302361,195.048614501953,2494.30322265625,2.88491129875183,0.0833333358168602,458.558624267578,0.509004056453705,2.0,1.50225532054901,0.0,-11.3501081466675,122.007835388184,11.782341003418,-1.1966667175293,11.0,1.86367797851562,1481.78247070312,3.23540425300598,-0.0871819332242012,0.98779582977295,3.71550059318542,73.6427612304688,309.464202880859,1.77358293533325,0.84669840335846,0.587563931941986,3.0,727.549194335938,1.89999997615814,1.00164437294006,18.6938667297363,0.0,0.461538463830948,0.207344710826874,96.622688293457,22.2908093278464,202.202346801758,2.30010008811951,2.0,-475.377014160156,9.46745562130178,1.29924297332764,4.0,7.0,66.12,5.09342560553633,-34.6331062316895,1.41184377670288,0.0,6.0,0.0,0.857142865657806,0.886712074279785
+InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,25.6198348999023,-0.283996939659119,0.0442621931433678,0.532447218894958,11.9234399795532,-0.0151806613430381,38.852466583252,9.0,0.0,4.28997325897217,0.293820798397064,-0.102268852293491,0.127866804599762,0.0430331490933895,6.93486785888672,11.0891923904419,8.06584358215332,0.0,9.0,0.188332498073578,8.57505989074707,16.3088397979736,0.0556135140359402,4.0,0.0596351139247417,3.0,0.0,128.083099365234,0.204523503780365,924.0,1.81360375881195,2.34572005271912,1.0,244.772064208984,2.44044899940491,-0.324989348649979,3.57399988174438,0.078567422926426,-581.738159179688,0.0,0.453641355037689,-23.2595825195312,0.0,0.590638935565948,0.376809626817703,5.12569618225098,7.0,0.0,41.9154167175293,223.650024414062,0.543690204620361,0.370903253555298,0.0,0.722430348396301,0.0,0.272727272727273,0.636800706386566,1.71696591377258,158.0,0.0,394.280990600586,0.0356637351214886,0.841915369033813,0.0,118.4545,1.0,5.02680000000001,3.11484742164612,0.320376634597778,4.96794080734253,0.353553384542465,4.62200021743774,0.365856766700745,1.00445079803467,3166.07006835938,8.48501682281494,15.9979448318481,32.1648292541504,35.1778411865234,1.0,829.25146484375,36.5707473754883,6.22382640838623,,51.9783363342285,3.89522290229797,3340.0,18.7400798797607,49.0339584350586,2.68826079368591,11.8900003433228,0.136676371097565,62.0,69.418586730957,10.412296295166,46.5877494812012,2.0,0.0,0.400594353675842,2886.197265625,8.65423011779785,10.2907934188843,6.0,2660.28442382812,10.0,4.82290697097778,0.123581647872925,561.792114257812,2360.06176757812,3.28390169143677,1.42173683643341,1335.18469238281,0.277569681406021,1.0,6.40968894958496,0.0,392.295959472656,537.297668457031,27.7336177825928,-0.659686684608459,9.0,2.03958749771118,2095.82763671875,5.37931966781616,-0.0263761915266514,0.955175757408142,4.8949818611145,54.7092971801758,637.068054199219,1.71969521045685,0.94036489725113,0.522760212421417,3.0,1514.08935546875,3.32999992370605,1.89100027084351,31.4497127532959,0.20412415266037,0.5,0.12015949934721,52.5886344909668,25.6198347107438,215.849822998047,2.26399993896484,1.0,-513.000061035156,11.9234404536862,0.25689759850502,6.0,9.0,74.94,8.06584362139918,-20.5112323760986,1.33398687839508,0.25,7.0,1.0,1.0,0.625993251800537
+InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,18.0499992370605,-0.306460589170456,0.081346407532692,0.0,6.40582704544067,-0.213711097836494,12.5181579589844,2.0,2.0,6.36481714248657,0.511812686920166,0.20729586482048,0.329771190881729,0.0,5.76384973526001,0.333333343267441,4.76470565795898,0.0,4.0,0.020833333954215,7.62014389038086,5.9111213684082,0.0475256852805614,5.0,0.270255208015442,0.0,0.0,70.0252990722656,0.0614002831280231,280.0,1.5284651517868,1.51105725765228,2.0,250.638473510742,1.87703907489777,-0.348256319761276,1.62600004673004,0.0,-457.608856201172,1.0,0.0555555559694767,-45.7734222412109,0.595275402069092,0.189678534865379,0.578658223152161,6.93268918991089,8.0,2.0,26.2766914367676,42.1417922973633,0.0,0.191661790013313,0.0,0.520515561103821,0.0,0.2,0.601629495620728,0.950343072414398,102.0,1.0,297.192994117737,0.0306737665086985,0.691987335681915,3.0,69.9555,1.0,4.2536,3.42009282112122,0.366749376058578,4.12812757492065,0.426776707172394,4.32963848114014,2.04636240005493,1.04397451877594,709.090026855469,4.00502729415894,31.9720726013184,7.37172269821167,33.6772689819336,0.0,381.455810546875,31.4720516204834,3.41095876693726,87.1399993896484,51.273250579834,2.04468035697937,804.0,11.3666276931763,45.5094223022461,1.35135185718536,11.8900003433228,0.190706938505173,33.0,37.2053108215332,6.21756982803345,34.4396209716797,1.0,0.0,0.0,1991.07641601562,5.10458946228027,10.7926979064941,3.0,1965.10925292969,4.0,2.9913158416748,0.280305474996567,142.226379394531,1605.30102539062,1.79952001571655,0.577757060527802,259.673034667969,0.479484438896179,0.0,2.00414514541626,0.0,21.4479885101318,85.6484756469727,8.3813419342041,-0.875429570674896,13.0,1.24403214454651,954.376892089844,5.36573028564453,-0.0875669419765472,0.64859277009964,4.48444938659668,61.8073654174805,272.086456298828,1.01830720901489,0.729744791984558,0.346795320510864,0.0,496.768005371094,1.67999994754791,1.05971682071686,16.0339431762695,0.0595393516123295,0.444444447755814,0.185758993029594,141.269134521484,18.05,131.014984130859,2.63299989700317,0.0,-239.203567504883,6.40582726326743,6.8812255859375,5.0,4.0,87.14,4.76470588235294,-23.9269104003906,1.54703712463379,0.25,5.0,1.0,0.800000011920929,0.669961452484131
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,7.0,-0.0301410686224699,0.145017832517624,3.98427081108093,2.34375,-0.0126671520993114,5.06592655181885,0.0,1.0,1.70710682868958,0.216669589281082,0.000635935924947262,0.26367175579071,0.0,1.0,0.5,2.66666674613953,0.0,1.0,0.0,0.0,0.0,-4.53322791145183e-05,1.0,0.13343945145607,0.0,0.0,27.1746006011963,0.0,34.0,0.626202881336212,0.272406101226807,0.0,89.2259368896484,0.0,-0.405012279748917,0.763000011444092,0.0,-59.593074798584,1.0,0.0,-16.3424282073975,0.0,0.0,0.482820510864258,0.0495062507688999,7.0,5.0,10.9320697784424,7.1832332611084,0.0,0.193482801318169,0.0,0.699706375598907,0.0,0.166666666666667,0.348495304584503,0.467326581478119,28.0,1.0,88.0649976730347,0.0357209667563438,0.770095646381378,0.0,29.7478,0.0,0.7806,1.20710682868958,0.31585818529129,1.33574187755585,0.25,0.0,0.0,0.0,214.009994506836,0.25,15.9949159622192,2.99553513526917,7.77446889877319,0.0,257.480224609375,6.33209180831909,0.0,20.2299995422363,8.99627590179443,0.0,44.0,4.73167085647583,6.66418409347534,0.0,11.6899995803833,0.565056145191193,17.0,18.0299301147461,2.32294201850891,1.0,0.0,0.0,0.0,292.965393066406,1.77174508571625,7.85450315475464,2.0,174.417388916016,0.0,0.999393343925476,0.317084610462189,61.7740020751953,24.9295864105225,0.102062076330185,0.908560276031494,41.2582130432129,0.300293654203415,1.0,3.30192732810974,1.0,118.677070617676,15.1886863708496,3.15364742279053,-0.200562998652458,2.0,0.0,198.449325561523,0.0,-0.0550011284649372,0.0,4.61046981811523,26.9561614990234,207.903015136719,0.73464971780777,0.866560518741608,0.0,0.0,138.856262207031,2.00999999046326,0.525750935077667,10.613733291626,0.079056940972805,0.5,0.0,39.6487236022949,7.0,26.5116081237793,0.222499996423721,1.0,-17.7068271636963,2.34375,15.3036422729492,1.0,1.0,20.23,2.66666666666667,-4.85580825805664,1.14717400074005,0.0,1.0,0.0,1.0,0.0844352319836617
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,12.0714282989502,-0.130628883838654,0.111490361392498,0.389653652906418,4.24489784240723,-0.0144954202696681,9.8283166885376,0.0,0.0,3.39415693283081,0.237080544233322,-0.0335677973926067,0.256449729204178,0.0,5.17769384384155,0.0,2.53439998626709,0.0,2.0,0.0186339002102613,6.40128183364868,0.0,0.0521466694772243,5.0,0.107526652514935,0.0,0.0,58.6533012390137,0.0505042672157288,144.0,1.90344846248627,2.20140957832336,1.0,122.274108886719,2.22962236404419,-0.277196317911148,1.3860000371933,0.0,-182.450958251953,0.0,0.0555555559694767,-17.3815612792969,0.0,0.17817260324955,0.40386238694191,0.546564519405365,4.0,3.0,22.9157257080078,25.2261753082275,0.0,0.224044933915138,1.0,0.725955009460449,0.0,0.142857142857143,0.544147551059723,1.08323168754578,70.0,0.0,200.181998252869,0.0414283610880375,0.78235524892807,0.0,56.9234,2.0,0.3715,2.03544330596924,0.40537902712822,2.52046918869019,0.288675129413605,1.65096366405487,0.628930926322937,1.5,842.059997558594,3.51274609565735,31.972677230835,6.21208524703979,22.3421745300293,1.0,398.2060546875,19.0563793182373,2.06527900695801,,27.6357707977295,1.25112187862396,284.0,9.81225776672363,31.883472442627,0.874857902526855,11.9984741210938,0.185682743787766,32.0,34.1842727661133,5.78068113327026,25.6315822601318,1.0,0.577350258827209,0.0,1578.50500488281,5.33920860290527,10.7887268066406,3.0,1519.49462890625,0.0,2.98600840568542,0.158848136663437,144.522323608398,1103.51623535156,1.82686865329742,1.60356748104095,215.648559570312,0.274044990539551,1.0,0.0,0.0,201.634368896484,52.2112503051758,8.24751281738281,-0.408915460109711,4.0,1.01926302909851,665.770080566406,3.77047395706177,-0.0389561615884304,0.72777646780014,5.5661506652832,35.8661766052246,323.908477783203,1.09576261043549,0.892473340034485,0.466049015522003,2.0,483.319091796875,1.67999994754791,1.72354829311371,18.4846134185791,0.288675129413605,0.428571432828903,0.292894273996353,47.9765205383301,12.0714285714286,54.5565757751465,0.739300012588501,0.0,-81.4064407348633,4.24489795918367,3.7333517074585,5.0,2.0,99.1,2.5344,-7.75535011291504,1.3533890247345,1.0,6.0,0.0,0.75,0.268598765134811
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,16.84375,-0.126953318715096,,,6.48148155212402,-0.251307457685471,,5.0,5.0,4.74640226364136,0.256984502077103,-0.146527543663979,,0.0,7.5570855140686,2.60102272033691,3.16534781455994,0.0,1.0,0.0618999414145947,11.1309700012207,15.9185342788696,0.230812728404999,2.0,,1.0,0.0,26.5088005065918,0.11434417963028,368.0,1.31305491924286,1.70420050621033,1.0,,2.05662989616394,-0.386504948139191,0.0280000008642673,0.0,,0.0,0.168957859277725,,2.4663667678833,0.533011436462402,,8.56674385070801,0.0,0.0,15.9924840927124,,1.41714465618134,,0.0,,0.0,0.0416666666666667,,,120.0,5.0,292.157992362976,,,0.0,76.244,0.0,1.988,1.96120929718018,,,0.0,15.1241436004639,0.62265956401825,0.0,834.070007324219,7.13195848464966,16.0068874359131,,27.4212837219238,0.0,,26.6567363739014,5.547278881073,127.449996948242,41.3134727478027,4.11344289779663,986.0,11.0940160751343,48.6331558227539,2.80223941802979,11.9884796142578,,34.0,40.0155143737793,6.34999465942383,44.1858177185059,0.0,0.0,0.0,2329.41552734375,4.93372344970703,10.0207033157349,0.0,2463.5390625,1.0,3.44985365867615,,,2039.6943359375,2.38159418106079,0.0,,,12.0,0.0,0.0,,,,,11.0,1.62139940261841,,0.0,,0.926616668701172,4.92051410675049,,,,,0.529114484786987,2.0,,2.33999991416931,0.687337934970856,,0.0,0.5,0.115376368165016,,16.84375,,-2.92689990997314,0.0,,6.48148148148148,,6.0,1.0,131.36,3.16534777176177,,,0.0,7.0,0.0,1.0,0.730861186981201
+InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,14.0625,-0.0482692793011665,0.0383270978927612,6.21672821044922,5.55765581130981,0.0228537023067474,8.89065551757812,2.0,2.0,3.47864675521851,,0.0647455826401711,0.433555692434311,0.0,4.55761384963989,0.5,3.25,0.0,3.0,0.020833333954215,6.33161878585815,5.67623996734619,-0.147315219044685,2.0,0.251141786575317,0.0,0.0,19.7500991821289,0.0498838983476162,158.0,0.9360431432724,1.07178688049316,4.0,304.716339111328,1.15734958648682,,2.32500004768372,0.0,-364.084991455078,1.0,0.0555555559694767,-54.3934364318848,2.07621812820435,0.151780605316162,0.536078453063965,0.218275845050812,2.0,0.0,10.1644487380981,21.0119132995605,0.0,0.146087914705276,0.0,0.449962556362152,0.0,0.1875,0.520560145378113,0.537629902362823,78.0,1.0,218.103995323181,0.0524988994002342,0.655240595340729,0.0,58.2805,0.0,2.7412,1.63128232955933,0.282209247350693,3.85459446907043,0.0,5.45069169998169,0.595967054367065,0.0,289.079986572266,3.84511208534241,,4.69530820846558,20.9523086547852,0.0,414.861450195312,19.0445117950439,2.87405204772949,112.360000610352,27.5937900543213,2.1725332736969,408.0,8.12933444976807,29.4842166900635,0.786863386631012,,0.288455873727798,23.0,26.0575504302979,4.05581760406494,28.8404808044434,1.0,0.0,0.0,1187.60485839844,3.00028252601624,,1.0,1204.37585449219,4.0,2.02767515182495,0.183672919869423,138.096725463867,920.047607421875,1.22511601448059,0.0,165.00244140625,0.550037443637848,0.0,0.666666686534882,0.0,-55.440673828125,36.0696907043457,16.1122856140137,-0.6572026014328,15.0,0.715298771858215,661.927612304688,2.30526971817017,-0.0981845185160637,0.334464758634567,,83.477409362793,249.275665283203,0.340753018856049,0.748858213424683,0.112344652414322,0.0,297.842651367188,1.46000003814697,0.46669140458107,29.0839691162109,0.0,0.333333343267441,0.107677571475506,139.13053894043,14.0625,168.810409545898,0.467200011014938,0.0,-201.700164794922,5.55765595463138,14.9839706420898,6.0,3.0,135.72,3.25,-30.1335296630859,1.33884787559509,0.0,2.0,0.0,0.5,0.214048847556114
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,15.0,-0.241308927536011,0.0612790994346142,0.509331524372101,7.30246925354004,0.20266580581665,15.3280305862427,0.0,0.0,2.12605309486389,0.301960587501526,-0.098823457956314,0.258407801389694,0.0,3.61805701255798,0.56462162733078,6.22222232818604,1.0,8.0,0.0,3.96677088737488,2.21041893959045,-0.0204157624393702,2.0,0.085219219326973,1.0,0.0,70.0996017456055,0.0,164.0,3.26287221908569,5.44970560073853,1.0,117.197547912598,6.20048666000366,-0.310667276382446,3.22099995613098,0.0,-122.465721130371,0.0,0.0,-16.1341342926025,0.0,0.0,0.417290925979614,0.807841420173645,15.0,4.0,35.4977607727051,54.8187026977539,0.5,0.260234802961349,2.0,0.779004216194153,0.0,0.571428571428571,0.520673215389252,0.814021408557892,64.0,0.0,247.215999603271,0.0230994652956724,0.897683024406433,0.0,73.9205,0.0,5.1944,1.50412690639496,0.40131402015686,3.96088290214539,0.176776692271233,0.25,0.0,0.0,1159.05004882812,2.86220788955688,31.9730739593506,10.4278602600098,34.4548568725586,0.0,485.122680664062,34.3120613098145,1.53402709960938,86.7099990844727,46.8755722045898,0.853501558303833,386.0,12.2131633758545,37.5733680725098,0.34552201628685,11.8900003433228,0.297245770692825,38.0,43.9702377319336,7.98739242553711,36.1652183532715,0.0,0.0,0.0,1335.33129882812,7.9396915435791,11.8770046234131,6.0,1297.45678710938,0.0,6.1216926574707,0.288928955793381,219.083114624023,1253.4677734375,5.14186000823975,1.74896919727325,228.93115234375,0.220995783805847,4.0,4.15736055374146,2.0,295.920684814453,108.942642211914,6.49637413024902,-0.230929806828499,3.0,3.25746941566467,554.154113769531,3.19577169418335,-0.0304236356168985,2.11401557922363,5.26753902435303,28.3841457366943,413.118225097656,0.939287900924683,0.914780795574188,1.00390303134918,2.0,431.688385009766,2.00999999046326,2.09599328041077,12.2500114440918,0.16778901219368,0.5,0.0,45.1930961608887,15.0,62.1517066955566,0.898800015449524,3.0,-64.9455032348633,7.30246913580247,3.74162793159485,4.0,8.0,86.71,6.22222222222222,-8.55618572235107,1.33927810192108,0.0,4.0,0.0,1.0,0.284359306097031
+InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,17.8111991882324,-0.121894910931587,0.00877128355205059,0.330479174852371,7.48611116409302,-0.0595823004841805,19.8177585601807,10.0,2.0,4.14052724838257,0.315196573734283,-0.00379008566960692,0.205900952219963,0.0,5.68380975723267,10.8801965713501,4.34567880630493,0.0,3.0,0.0769646093249321,7.66769027709961,17.2312812805176,0.0678284093737602,5.0,0.178917229175568,0.0,0.0,90.6166000366211,0.103810988366604,453.0,1.33779466152191,1.52228581905365,2.0,307.882843017578,1.74407553672791,-0.358193814754486,1.35500001907349,0.0,-552.257690429688,0.0,0.225659012794495,-43.101131439209,1.5,0.366992384195328,0.476507186889648,0.821198463439941,3.0,0.0,20.9144840240479,66.9211730957031,0.0,0.338995814323425,0.0,0.49911043047905,0.0,0.12,0.546369850635529,0.895267844200134,122.0,2.0,316.252994537354,0.0461003147065639,0.789630770683289,0.0,84.2382,0.0,4.9457,2.38902163505554,0.0946294367313385,4.08049488067627,0.288675129413605,5.63006162643433,0.652834713459015,0.0,863.070007324219,6.48517751693726,31.9728298187256,15.5634355545044,32.9456062316895,0.0,504.696655273438,35.3634338378906,5.40375137329102,107.699996948242,44.3205490112305,3.66796112060547,1236.0,12.245964050293,44.0454406738281,2.82216215133667,11.9989995956421,0.199650287628174,35.0,44.4695167541504,7.45955228805542,38.0454406738281,0.0,0.0,0.0,2662.93310546875,5.62574052810669,11.0587959289551,0.0,2637.3544921875,14.0,3.73855066299438,0.164366856217384,188.574783325195,2147.30981445312,2.43786215782166,0.0,338.251678466797,0.500889539718628,0.0,0.0,0.0,-1.09357690811157,97.7780838012695,17.41770362854,-0.898459076881409,23.0,1.69425964355469,1102.55383300781,0.0,-0.0701205283403397,0.939475119113922,5.51810741424561,71.4377059936523,306.789245605469,0.173827171325684,0.821082770824432,0.576150417327881,0.0,550.296142578125,2.45000004768372,0.790209114551544,28.336576461792,0.0323152802884579,0.5,0.131484463810921,109.975425720215,17.8112,189.246978759766,0.906199991703033,0.0,-339.457397460938,7.48611111111111,6.48182725906372,5.0,3.0,110.53,4.34567901234568,-26.4930610656738,1.11750650405884,1.0,6.0,2.0,1.0,0.330427646636963
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,12.0,-0.358653157949448,0.094532437622547,2.07460522651672,5.61224508285522,0.239044800400734,9.0454568862915,0.0,1.0,2.32490611076355,0.218441024422646,-0.154271006584167,0.266041189432144,0.0,2.09136271476746,0.0,4.59183692932129,1.0,5.0,0.0,1.24075376987457,1.0,-0.135061085224152,4.0,0.150582671165466,2.0,0.0,55.2911987304688,0.0,120.0,4.25147008895874,3.88547134399414,0.0,84.2646179199219,1.85276019573212,-0.355053573846817,1.48300004005432,0.0,-112.173027038574,1.0,0.0,-17.9314746856689,0.0,0.0,0.521823644638062,1.09369766712189,12.0,2.0,24.6104831695557,20.9222507476807,0.400000005960464,0.229569777846336,1.0,0.798107445240021,1.0,0.454545454545455,0.505164802074432,1.06244039535522,50.0,1.0,217.167000770569,0.0391830913722515,0.811727643013,0.0,56.9748,0.0,2.4738,1.215451836586,0.434788346290588,2.40646409988403,0.176776692271233,0.0,0.0,0.0,397.070007324219,1.40253889560699,31.9730739593506,5.7839035987854,32.5893135070801,0.0,354.524353027344,30.6388301849365,0.901047587394714,118.25,38.5858688354492,0.594861328601837,218.0,9.70916080474854,30.2580890655518,0.144337564706802,11.9964008331299,0.261304616928101,24.0,29.7375164031982,7.31228303909302,17.4464111328125,1.0,0.0,0.5,833.663330078125,8.24953651428223,11.0997219085693,1.0,724.608337402344,0.0,6.72856330871582,0.164815425872803,139.030883789062,475.894866943359,3.07140851020813,0.516459047794342,185.077850341797,0.201892554759979,0.0,0.825481832027435,0.0,248.844345092773,41.8694877624512,6.82572174072266,-0.268759280443192,4.0,1.79480946063995,555.607543945312,0.814325273036957,-0.0429626516997814,0.954594135284424,5.1856746673584,34.2854614257812,333.108947753906,0.855089068412781,0.849417328834534,0.212132036685944,0.0,443.434509277344,1.24000000953674,2.26160097122192,16.3539867401123,0.335410207509995,0.428571432828903,0.0,62.8492317199707,12.0,35.1698226928711,1.04579997062683,1.0,-46.818058013916,5.61224489795918,4.41290378570557,6.0,5.0,118.25,4.59183673469388,-7.48412370681763,1.46177673339844,0.0,6.0,1.0,0.75,0.478371769189835
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,4.16666650772095,-0.111370421946049,0.0723444819450378,1.47742390632629,1.63265311717987,0.0383092723786831,4.11860704421997,0.0,2.0,0.40824830532074,0.174878552556038,-0.00447946460917592,0.288649350404739,0.0559016987681389,0.433012694120407,1.0,0.979591846466064,0.0,0.0,0.0750000029802322,0.0,1.0,0.0,2.0,0.178078204393387,0.0,0.0,26.6289005279541,0.0,29.0,0.212132036685944,0.224999994039536,0.0,130.718795776367,0.0,-0.266930758953094,0.122000001370907,0.144337564706802,-84.1597290039062,0.0,0.144337564706802,-22.8801040649414,0.0,0.0,0.576086223125458,0.123763240873814,0.0,0.0,10.8192415237427,4.26718473434448,0.0,0.229254633188248,0.0,0.56525582075119,0.0,0.0,0.417688697576523,0.363924562931061,26.0,0.0,96.1140003204346,0.0402262583374977,0.733077883720398,0.0,23.9281,1.0,-0.3602,0.288675129413605,0.355588674545288,1.18883323669434,0.0,0.0,0.0,0.0,114.029998779297,1.12993609905243,31.972677230835,2.6318154335022,12.847728729248,0.0,247.135284423828,8.33452606201172,0.288675129413605,63.189998626709,11.9192867279053,0.0,26.0,4.20306777954102,5.33957052230835,0.0,11.9985771179199,0.413182497024536,12.0,14.3807582855225,2.31420826911926,0.0,0.0,0.0,0.0,352.726928710938,1.55571103096008,8.60701370239258,2.0,90.0037307739258,0.0,0.956023514270782,0.206047922372818,51.1038436889648,0.0,0.597213566303253,0.0,32.9018173217773,0.43474417924881,0.0,0.0,0.0,39.2422218322754,9.31804084777832,3.63678932189941,-0.279898196458817,3.0,0.150000005960464,193.584503173828,0.0,-0.0760945826768875,0.0,6.56010770797729,34.9753265380859,169.961013793945,0.297958493232727,0.821921765804291,0.0,0.0,109.424766540527,1.46000003814697,0.150000005960464,12.0952234268188,0.0,0.333333343267441,0.0,53.5445213317871,4.16666666666667,39.304500579834,0.351799994707108,2.0,-25.3051319122314,1.63265306122449,11.1348447799683,3.0,0.0,63.19,0.979591836734694,-6.87958478927612,1.34936356544495,0.5,3.0,1.0,0.5,0.155081227421761
+InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,13.0666666030884,-0.162602126598358,0.107411190867424,2.23487615585327,7.30246925354004,0.137566208839417,13.3774147033691,5.0,4.0,1.03950572013855,0.15174189209938,-0.115240670740604,0.151717513799667,0.0,1.61026334762573,9.56307411193848,6.22222232818604,0.0,6.0,0.0320750139653683,1.32316255569458,5.81609010696411,0.06144829839468,5.0,0.178437083959579,0.0,0.0,58.7990989685059,0.0226804614067078,235.0,0.330944657325745,0.378841519355774,0.0,160.375198364258,0.292058408260345,-0.279642194509506,1.66700005531311,0.0,-267.891082763672,0.0,0.102062076330185,-28.0645446777344,0.0,0.0721687823534012,0.497604221105576,1.09683728218079,9.0,2.0,17.05810546875,37.2722854614258,0.0,0.305653482675552,0.0,0.674386560916901,0.0,0.4,0.640630185604095,1.1264967918396,66.0,0.0,190.144996643066,0.0663448944687843,0.683828115463257,0.0,60.9252,2.0,0.2366,0.901047587394714,0.448335140943527,2.02958798408508,0.0,0.825481832027435,0.0,0.0,690.049987792969,3.15339183807373,14.0070991516113,9.91094207763672,16.7999401092529,0.0,404.646392822266,16.1632976531982,1.91163158416748,97.7799987792969,20.3261127471924,1.05016076564789,450.0,8.37831497192383,16.1632976531982,0.652908384799957,11.8500003814697,0.166862040758133,30.0,33.1018943786621,4.65646553039551,15.1046934127808,0.0,2.38110160827637,0.0,956.5380859375,3.07605028152466,8.77326965332031,1.0,815.356872558594,5.0,1.8179452419281,0.113383643329144,163.598220825195,658.674743652344,1.15537774562836,0.0,273.274841308594,0.325613468885422,1.0,0.0,0.0,171.78205871582,79.5528106689453,16.0944900512695,-0.543905436992645,7.0,0.664107263088226,822.727294921875,0.0,-0.0569800920784473,0.312156647443771,5.097008228302,60.7415580749512,332.157257080078,1.43688404560089,0.821562886238098,0.160451516509056,0.0,554.836242675781,2.00999999046326,0.252519905567169,32.6770133972168,0.0,0.5,0.0,87.8860549926758,13.0666666666667,78.989990234375,1.04729998111725,2.0,-131.945053100586,7.30246913580247,3.40574359893799,5.0,6.0,97.78,6.22222222222222,-13.822699546814,1.5865695476532,0.5,5.0,0.0,1.0,0.183363944292068
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,26.0,-0.334569275379181,0.125281572341919,2.12971949577332,18.3673477172852,0.124197535216808,20.8916988372803,0.0,0.0,1.80209517478943,0.262632638216019,-0.0349373295903206,0.296670079231262,0.0,1.96531772613525,16.182544708252,15.7526750564575,0.0,19.0,0.0,2.02986979484558,12.4563493728638,0.0354279801249504,4.0,0.125623375177383,2.0,0.0,92.5029983520508,0.0,720.0,1.03025674819946,1.02661406993866,2.0,104.683036804199,0.912182211875916,-0.316324681043625,7.35599994659424,0.0,-205.316055297852,0.0,0.0,-22.6771049499512,0.142857149243355,0.0,0.440097987651825,5.24043655395508,26.0,7.0,51.6626930236816,122.679191589355,1.06904494762421,0.183536276221275,0.0,0.861200034618378,0.0,0.76,0.473899781703949,1.68908166885376,106.0,0.0,328.237991333008,0.0318081974983215,0.90479439496994,0.0,106.998,0.0,6.06600000000001,0.98559856414795,0.457136660814285,6.19794178009033,0.0,1.06664621829987,0.0,0.0,3839.0400390625,4.40548419952393,15.9979372024536,12.0764122009277,29.0978755950928,0.0,659.455627441406,26.9925518035889,3.22417974472046,52.5999984741211,31.5414905548096,2.0799458026886,2351.0,17.6871891021729,32.3209190368652,1.09640455245972,11.8900003433228,0.160772353410721,68.0,69.9333038330078,10.8788709640503,31.3209190368652,2.0,0.0,0.142857149243355,1472.62731933594,7.40613651275635,9.01786708831787,6.0,1475.82543945312,0.0,5.05840015411377,0.13330814242363,489.866973876953,1392.97229003906,2.90082335472107,0.500584125518799,960.78173828125,0.1387999355793,12.0,8.03979301452637,14.0,544.834838867188,339.476287841797,18.0931053161621,-0.272229909896851,3.0,1.89997231960297,1479.22290039062,2.24943399429321,-0.0300677232444286,1.04085147380829,4.45367765426636,46.6668739318848,649.517883300781,2.61734485626221,0.874376595020294,0.427991777658463,2.0,1273.90686035156,3.44000005722046,0.526099443435669,23.9897708892822,0.0,0.473684221506119,0.0,94.745262145996,26.0,78.9520416259766,-2.28920006752014,14.0,-154.849548339844,18.3673469387755,1.89096760749817,4.0,19.0,52.6,15.7526753864447,-17.1030921936035,1.37113440036774,0.0,4.0,0.0,0.899999976158142,0.536209285259247
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,12.0714282989502,0.0272514652460814,0.0246397983282804,1.02451014518738,4.24489784240723,-0.0752719342708588,6.52200698852539,0.0,0.0,3.83057880401611,0.213407382369041,-0.122439339756966,0.37701079249382,0.0,6.0276346206665,0.0,2.02040815353394,0.0,1.0,0.015625,8.44773578643799,0.0,-0.0322349928319454,0.0,0.0,0.0,5.0,30.9638004302979,0.0955731347203255,128.0,2.38675689697266,3.18857359886169,2.0,387.017517089844,4.06783056259155,-0.192789793014526,3.16300010681152,0.0,-341.504699707031,0.0,0.0370370373129845,-48.7721290588379,0.5,0.206568524241447,0.40123638510704,13.5048904418945,3.0,0.0,3.35599994659424,10.6178464889526,0.0,0.198762059211731,0.0,0.159671932458878,0.0,0.0714285714285714,0.514521479606628,0.140894696116447,70.0,0.0,295.33599281311,0.0183189734816551,0.47870260477066,5.0,60.314,0.0,5.385,1.4066948890686,0.142858073115349,2.45886707305908,0.0,9.1254653930664,0.683855593204498,0.0,14.0799999237061,3.83057880401611,34.9729766845703,3.90243911743164,54.4726943969727,0.0,460.555267333984,25.0318050384521,2.21158576011658,34.1399993896484,42.2883987426758,1.1485595703125,268.0,9.93317699432373,81.9136734008789,0.42459636926651,11.9985628128052,0.143447697162628,14.0,24.1639995574951,4.92348861694336,78.7167434692383,0.0,0.0,0.0,1798.45141601562,4.0654501914978,11.2744207382202,0.0,1833.33618164062,6.0,3.62600493431091,0.203607723116875,33.8681945800781,1116.6455078125,2.02002215385437,0.0,29.8853359222412,0.840328097343445,0.0,0.0,0.0,-313.479766845703,18.6818733215332,3.88565850257874,-0.741506457328796,9.0,1.01001107692719,406.394500732422,0.0,-0.105898536741734,0.458130538463593,4.28521871566772,57.2090263366699,73.5377426147461,0.16070094704628,1.0,0.13349212706089,0.0,64.8897933959961,1.24000000953674,0.801852881908417,8.43689918518066,0.0,0.333333343267441,0.394132077693939,0.0,12.0714285714286,178.242950439453,3.67490005493164,0.0,-157.281799316406,4.24489795918367,5.96034669876099,2.0,1.0,45.82,2.02040816326531,-22.4622611999512,1.05861592292786,0.0,0.0,0.0,0.5,0.229722589254379
+InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,12.0714282989502,-0.254723221063614,0.149888396263123,0.0,4.67999982833862,0.146929457783699,8.28169345855713,0.0,2.0,3.13647961616516,0.303265899419785,-0.106204174458981,0.21761628985405,0.0,4.97374963760376,0.0,2.34319519996643,0.0,2.0,0.0215165745466948,6.69922828674316,1.76976454257965,0.000318187871016562,4.0,0.154958799481392,0.0,0.0,56.019401550293,0.0946034938097,142.0,2.21879625320435,2.41852307319641,1.0,133.487579345703,3.20628142356873,-0.364678919315338,1.00399994850159,0.0,-193.17658996582,1.0,0.0453609228134155,-23.5951995849609,0.25,0.207632824778557,0.461329400539398,0.0901800915598869,4.0,4.0,23.4725189208984,18.1797389984131,0.0,0.22437147796154,0.0,0.67891788482666,0.0,0.173913043478261,0.581069827079773,0.982496201992035,108.0,1.0,286.250995635986,0.0312745161354542,0.789432644844055,0.0,83.3915,1.0,3.906,1.20311808586121,0.492692291736603,1.8022313117981,0.0,4.94145393371582,0.468478739261627,0.0,779.049987792969,3.69638276100159,78.9183349609375,5.23813199996948,59.5270042419434,1.0,351.319793701172,21.1477851867676,2.23277378082275,,34.4887542724609,1.25990116596222,280.0,10.2831439971924,52.6884498596191,0.475017875432968,11.9886016845703,0.251945078372955,31.0,34.0294799804688,5.80563545227051,34.456485748291,1.0,0.0,0.0,1504.51257324219,4.720055103302,11.0551624298096,3.0,1525.52685546875,0.0,3.85517859458923,0.157146871089935,117.345573425293,1074.53637695312,1.92071497440338,0.598408460617065,169.816680908203,0.32108211517334,4.0,1.31037068367004,0.0,148.767639160156,38.179988861084,5.40555191040039,-0.464654088020325,3.0,1.31177186965942,601.642333984375,4.97323322296143,-0.0567543208599091,0.671682357788086,5.59820222854614,36.597354888916,282.255218505859,1.24132978916168,0.845041215419769,0.289488881826401,4.0,408.465728759766,1.89999997615814,0.86154294013977,13.0021543502808,0.0,0.428571432828903,0.310364365577698,64.4230041503906,15.8790170132325,55.4964981079102,-0.300300002098083,1.0,-80.3117752075195,7.51300728407908,1.80095255374908,5.0,4.0,95.8,4.2603550295858,-9.80953407287598,1.53509151935577,0.0,5.0,0.0,0.75,0.38096958398819
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,12.4567470550537,-0.152213901281357,0.16767206788063,0.0,4.03292179107666,0.0288239698857069,8.46012783050537,3.0,0.0,2.71907210350037,0.270444065332413,-0.0950807183980942,0.219804257154465,0.0,5.12033081054688,3.5395290851593,3.02972650527954,0.0,3.0,0.239314198493958,7.11767816543579,7.58543252944946,0.0345759019255638,1.0,0.0603498630225658,1.0,5.0,71.6529998779297,0.358774691820145,187.0,1.85770428180695,3.40512537956238,0.0,338.21728515625,4.19068765640259,-0.363728672266006,3.40700006484985,0.0,-357.857269287109,0.0,0.451057553291321,-46.6893005371094,0.0,0.719786286354065,0.497592866420746,8.514723777771,5.0,2.0,11.6684494018555,19.625057220459,0.0,0.209392756223679,0.0,0.323210775852203,0.0,0.176470588235294,0.538811922073364,0.34197935461998,88.0,0.0,313.373991966248,0.020098090171814,0.635616838932037,5.0,68.999,0.0,4.9792,2.89213728904724,0.420085608959198,1.85957205295563,0.45561546087265,1.5,0.216506347060204,2.02581882476807,336.059997558594,4.23251533508301,34.9729766845703,5.18202829360962,55.3382377624512,0.0,469.578857421875,27.4228706359863,3.02530527114868,,61.4646072387695,1.53140902519226,422.0,11.7239799499512,35.6584358215332,0.905484139919281,11.9985313415527,0.343726724386215,23.0,33.9695510864258,6.37024402618408,59.6902694702148,0.0,0.0,0.0,1943.4736328125,7.12198448181152,11.6128044128418,2.0,1755.93395996094,5.0,3.06044721603394,0.255542010068893,80.7180252075195,1671.271484375,2.68509030342102,0.0,85.4052581787109,0.676789224147797,1.0,0.0,0.0,-176.696578979492,41.7546157836914,5.01925754547119,-0.716089844703674,6.0,1.65385806560516,528.757385253906,0.0,-0.0934275612235069,0.713439524173737,6.57702541351318,56.7330780029297,161.520706176758,1.41852700710297,0.939650118350983,0.465789467096329,0.0,170.90007019043,1.89999997615814,2.92533493041992,10.0437784194946,0.56646341085434,0.428571432828903,0.0897791907191277,30.1591167449951,12.4567474048443,169.02001953125,2.91799998283386,2.0,-178.834869384766,4.03292181069959,10.3664951324463,1.0,3.0,12.53,2.65140478668054,-23.3324165344238,1.45649039745331,0.0,1.0,0.0,0.75,0.352139979600906
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,17.0526313781738,-0.440693289041519,0.0602307319641113,0.711933672428131,7.69526624679565,0.405420958995819,17.8013935089111,3.0,1.0,2.866854429245,0.393017053604126,-0.176020309329033,0.236793518066406,0.0,5.26436519622803,1.93097877502441,5.47919130325317,1.0,7.0,0.0240562614053488,5.40619039535522,6.11400985717773,-0.0648840069770813,3.0,0.0650890097022057,2.0,0.0,84.7276992797852,0.0633399710059166,289.0,1.48969662189484,2.05764985084534,1.0,140.889038085938,1.73209011554718,-0.293629437685013,2.33400011062622,0.0,-205.637145996094,0.0,0.0680413842201233,-15.6873817443848,0.0,0.164266422390938,0.481878876686096,1.99261450767517,10.0,2.0,39.260555267334,70.6863861083984,1.0,0.277231812477112,1.0,0.763138592243195,0.0,0.368421052631579,0.537608563899994,1.11385273933411,90.0,0.0,281.187996864319,0.0307962652295828,0.945673823356628,0.0,81.0922,1.0,4.2383,1.9415180683136,0.427774012088776,4.21525478363037,0.176776692271233,1.89484846591949,0.117851130664349,0.0,1339.06005859375,4.93580198287964,31.9726791381836,12.5139484405518,33.4615631103516,0.0,556.100341796875,32.4831008911133,2.7502920627594,82.6699981689453,39.388542175293,2.05519866943359,738.0,13.1371536254883,42.2247505187988,1.06612694263458,11.9984483718872,0.201108053326607,41.0,47.5854454040527,7.87600564956665,36.9753074645996,0.0,0.0,0.5,1488.306640625,5.69394445419312,10.6981039047241,5.0,1451.59204101562,5.0,3.67634153366089,0.269239515066147,270.003356933594,1271.87658691406,2.59409713745117,1.52452218532562,394.088287353516,0.236861422657967,1.0,4.24505424499512,0.0,313.038238525391,145.045303344727,10.8959178924561,-0.345715373754501,11.0,1.21840238571167,868.174926757812,4.96909332275391,-0.0263734888285398,0.812628924846649,4.04144954681396,34.0055046081543,453.927276611328,1.07219099998474,0.934911012649536,0.385160058736801,1.0,662.537780761719,2.23000001907349,0.891286194324493,18.3181209564209,0.0228331927210093,0.5,0.102062076330185,38.716007232666,17.0526315789474,83.8031005859375,1.41159999370575,1.0,-122.316329956055,7.69526627218935,0.378003716468811,5.0,7.0,82.67,5.47919143876338,-9.33111095428467,1.44726145267487,0.0,5.0,0.0,1.0,0.444013297557831
+InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,29.5544185638428,-0.442383587360382,0.1356081366539,2.24200987815857,13.6930475234985,-0.0672165527939796,23.4267272949219,12.0,1.0,5.99612665176392,0.416802883148193,0.291839957237244,0.293299823999405,0.0,8.18830871582031,14.5121641159058,8.77198314666748,0.0,10.0,0.0839090570807457,10.7099618911743,24.5746726989746,-0.322464466094971,4.0,0.114380098879337,2.0,1.0,137.883895874023,0.0918058082461357,1011.0,1.99712836742401,2.18428802490234,1.0,416.657318115234,2.40214872360229,-0.31006520986557,4.08099985122681,0.0,-1122.74084472656,0.0,0.253436774015427,-58.2549171447754,0.0,0.329381465911865,0.494448304176331,12.7677583694458,11.0,4.0,34.1895523071289,156.25749206543,0.534522473812103,0.178319022059441,0.0,0.539657890796661,0.0,0.27027027027027,0.669860661029816,1.45418286323547,178.0,0.0,480.743987083435,0.0364402867853642,0.710191130638123,4.0,126.1067,1.0,7.39568000000001,3.35943198204041,0.456186592578888,6.87105512619019,0.288675129413605,10.8246412277222,0.866504967212677,1.68768727779388,2291.09008789062,9.32054233551025,34.9688529968262,13.3788175582886,50.2622680664062,0.0,801.577697753906,42.8561096191406,7.36962747573853,71.3499984741211,66.4170913696289,4.78556680679321,4160.0,19.5999984741211,69.3166122436523,3.23324394226074,11.8500003814697,0.114997953176498,57.0,68.8864440917969,11.022518157959,66.4940414428711,1.0,0.16666667163372,0.200000002980232,3305.8134765625,8.39924049377441,10.64892578125,3.0,3428.24951171875,16.0,5.33173513412476,0.154644533991814,442.094451904297,3203.98608398438,3.43300366401672,0.5,1191.28466796875,0.460342139005661,2.0,3.13917946815491,2.0,71.7889404296875,471.721649169922,29.8523368835449,-1.24045562744141,13.0,2.23324537277222,2438.9267578125,4.68361234664917,-0.0643627122044563,1.20035684108734,3.64231467247009,91.2371520996094,488.446258544922,3.17685484886169,0.885619878768921,0.622400879859924,3.0,1316.18603515625,3.32999992370605,1.20931839942932,32.982234954834,0.0134987309575081,0.5,0.199823915958405,103.525833129883,29.554419284149,377.118011474609,3.5731999874115,0.0,-1016.19671630859,13.6930473372781,1.64733064174652,5.0,10.0,71.35,8.77198286722096,-52.726734161377,1.62049555778503,0.0,5.0,0.0,1.0,0.858286559581757
+InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,19.7530860900879,-0.235689505934715,0.0469447076320648,3.5979335308075,8.34714031219482,0.0590870305895805,55.7653541564941,5.0,0.0,3.77821469306946,0.265828967094421,-0.121481396257877,0.0788125321269035,0.475270658731461,5.55375480651855,11.5209045410156,5.04166650772095,,7.0,0.640454173088074,6.86221694946289,15.2958040237427,0.134320378303528,3.0,0.0827601104974747,,,103.717498779297,0.656903982162476,622.0,2.52641367912292,2.84829187393188,,400.121917724609,3.06349778175354,-0.376771479845047,4.75299978256226,0.614044845104218,-684.9560546875,0.0,1.20906007289886,-34.8751945495605,0.0,1.42517483234406,0.485512375831604,9.87279224395752,4.0,3.0,37.5862083435059,353.401611328125,0.577350258827209,0.405682057142258,,0.58381450176239,,0.259259259259259,0.179934233427048,0.9994136095047,132.0,,312.238991737366,0.0284079592674971,0.799579441547394,0.0,97.944,0.0,5.152,2.38108277320862,0.289774268865585,4.39500904083252,0.16666667163372,5.31624794006348,0.282117545604706,2.38249540328979,2649.03002929688,6.8114652633667,15.9969310760498,48.7524566650391,27.3234062194824,0.0,881.837097167969,28.6604595184326,5.10267877578735,39.439998626709,38.7670211791992,2.94622039794922,1786.0,15.8266744613647,33.988826751709,1.96376800537109,11.8900003433228,0.220047265291214,55.0,61.1297912597656,9.34814643859863,35.0953903198242,1.0,0.0,0.25,2282.83447265625,8.44567012786865,9.87163734436035,6.0,1956.80554199219,6.0,5.44218969345093,0.155232846736908,539.617126464844,1857.62939453125,3.73289752006531,1.62865054607391,923.753540039062,0.416185468435287,3.0,4.50471115112305,3.0,161.159057617188,970.095336914062,26.2573490142822,-0.712454736232758,6.0,2.50396299362183,1645.79516601562,6.24484920501709,-0.0362753197550774,1.29267776012421,4.99054670333862,62.1866912841797,561.280944824219,2.61788821220398,0.917239904403687,0.730247676372528,4.0,960.839111328125,3.54999995231628,1.86685609817505,27.3114948272705,0.16666667163372,0.466666668653488,0.193447262048721,79.5658111572266,19.7530864197531,384.678344726562,3.1421000957489,4.0,-658.518737792969,8.34714003944773,2.06174302101135,2.0,7.0,39.44,4.6464,-33.5291137695312,0.955220878124237,0.0,3.0,0.0,0.875,0.443552732467651
+InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,15.3900003433228,-0.464217036962509,0.134932950139046,0.5236696600914,6.18549346923828,0.44041919708252,13.386137008667,4.0,2.0,4.3177433013916,0.316567331552505,-0.508147478103638,0.195206850767136,0.0279508493840694,6.15716695785522,4.28426074981689,3.02958583831787,1.0,5.0,0.102638646960258,6.82261848449707,8.50282955169678,0.384630620479584,5.0,0.163278758525848,2.0,0.0,81.9688034057617,0.149904772639275,283.0,4.90544033050537,4.91610479354858,2.0,158.876052856445,3.25735235214233,-0.349231123924255,1.54499995708466,0.0641500279307365,-260.737335205078,1.0,0.347716152667999,-24.9323081970215,0.25,0.624990701675415,0.451446413993835,3.32187080383301,8.0,0.0,27.1864833831787,44.3469276428223,0.666666686534882,0.252395153045654,1.0,0.746281385421753,1.0,0.166666666666667,0.496162950992584,1.22474980354309,114.0,0.0,302.249995231628,0.0440828613936901,0.875724494457245,0.0,84.078,0.0,3.7872,1.71992516517639,0.149470925331116,2.61306571960449,0.176776692271233,4.24264049530029,0.36982524394989,0.0,682.080017089844,5.25214529037476,31.9730739593506,8.96684074401855,40.3637847900391,1.0,523.946411132812,40.1371078491211,3.74999094009399,,55.0812911987305,2.60920023918152,701.0,12.8878450393677,49.0133743286133,1.76668429374695,11.9885530471802,0.197826385498047,31.0,41.0995178222656,9.56334209442139,40.2656517028809,2.0,0.0,0.5,2135.51782226562,10.1479082107544,11.3707103729248,0.0,2038.60131835938,4.0,8.28730201721191,0.14735908806324,292.627227783203,1513.23364257812,4.34345674514771,0.25,480.241302490234,0.253718644380569,0.0,1.369793176651,0.0,308.437805175781,100.054756164551,17.2854995727539,-0.416386961936951,11.0,2.91153860092163,1027.66333007812,1.23442685604095,-0.0398158878087997,2.15002489089966,5.35911321640015,52.5365524291992,467.313873291016,1.80623090267181,0.836721241474152,1.42089140415192,0.0,766.925964355469,1.78999996185303,2.5055718421936,27.6042442321777,0.335410207509995,0.444444447755814,0.079460509121418,102.243507385254,16.84375,99.4865798950195,1.82260000705719,1.0,-163.271087646484,7.71349862258953,1.51551127433777,5.0,4.0,106.78,4.11032990805841,-15.6123609542847,1.09708023071289,0.0,5.0,0.0,0.800000011920929,0.626493692398071
+InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,12.0714282989502,-0.115065261721611,0.081775538623333,4.29215335845947,5.77777767181396,-0.0744911357760429,10.7025003433228,4.0,1.0,1.73148417472839,0.183287546038628,0.0461551249027252,0.133962094783783,0.0,2.31310272216797,4.25141477584839,3.96000003814697,0.0,3.0,0.0277777779847383,2.45899152755737,9.17985534667969,0.00142530095763505,3.0,0.241785615682602,0.0,1.0,58.4878005981445,0.0263114888221025,186.0,0.527670443058014,0.615215361118317,1.0,192.878341674805,0.546553790569305,-0.348469316959381,0.728999972343445,0.0,-232.258010864258,1.0,0.0833333358168602,-39.5557174682617,0.125,0.107038088142872,0.406864196062088,0.937023997306824,4.0,2.0,13.630069732666,20.6349811553955,0.0,0.338196784257889,0.0,0.58661299943924,0.0,0.214285714285714,0.55136114358902,0.706380784511566,64.0,1.0,201.567995071411,0.0458296984434128,0.798085451126099,1.0,56.8903,0.0,2.716,1.01474142074585,0.42382937669754,1.43372929096222,0.0,2.00414514541626,0.117851130664349,0.0,394.040008544922,2.99296975135803,34.9693794250488,8.39356803894043,23.6216793060303,0.0,353.76806640625,16.9482917785645,2.11055469512939,49.6599998474121,22.0000343322754,1.26173257827759,336.0,8.45307636260986,23.2123699188232,0.908465802669525,11.9985313415527,0.289340764284134,24.0,29.1519298553467,4.60164880752563,19.3980274200439,1.0,0.0,0.0,1004.70336914062,3.02995920181274,9.03207206726074,2.0,920.323181152344,6.0,1.84429216384888,0.182179838418961,127.704116821289,690.297912597656,1.14014768600464,0.0,153.777267456055,0.413387030363083,0.0,0.995267927646637,0.0,80.8238525390625,41.8697624206543,9.97700595855713,-0.497787594795227,11.0,0.666793763637543,561.841552734375,1.19389832019806,-0.0847778990864754,0.308752596378326,4.72566652297974,60.9389610290527,273.702209472656,0.875202655792236,0.758214354515076,0.190750971436501,0.0,329.583526611328,2.11999988555908,0.330037713050842,21.3832454681396,0.0,0.444444447755814,0.0240562614053488,112.812461853027,12.0714285714286,89.993278503418,0.967999994754791,1.0,-108.367065429688,5.77777777777778,9.85515594482422,3.0,3.0,49.66,3.96,-18.4559288024902,1.38205468654633,0.0,3.0,1.0,0.800000011920929,0.319087892770767
+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%29,12.0714282989502,-0.211180791258812,0.0936211124062538,2.20377969741821,5.18559551239014,0.164931923151016,11.0108156204224,3.0,1.0,2.66405010223389,0.217925652861595,-0.107838593423367,0.11588691174984,0.0,2.31010174751282,1.65096366405487,3.59183669090271,,2.0,0.0240562614053488,3.23732423782349,6.4474196434021,0.0185884088277817,3.0,0.103686109185219,,,62.086799621582,0.0653127580881119,170.0,1.16583096981049,0.832568526268005,,226.571701049805,0.961604595184326,-0.33541065454483,2.31599998474121,0.0,-257.767425537109,1.0,0.0680413842201233,-27.8426952362061,0.0,0.184195280075073,0.304827839136124,3.32734084129333,6.0,0.0,15.0720701217651,21.394136428833,0.0,0.342868983745575,,0.52811598777771,,0.142857142857143,0.577357709407806,0.600830137729645,66.0,,223.017994880676,0.0317124202847481,0.80290538072586,2.0,59.8728,0.0,3.1005,1.24456429481506,0.401503413915634,1.27600944042206,0.0,2.40685200691223,0.402368932962418,0.0,394.049987792969,2.67107915878296,34.970157623291,8.70396137237549,30.9199523925781,1.0,430.358673095703,19.0664920806885,2.12895488739014,35.8300018310547,28.6062393188477,1.23252642154694,321.0,9.34147834777832,35.3469047546387,0.735593199729919,11.9985370635986,0.294774770736694,24.0,29.869930267334,4.66078186035156,19.508487701416,0.0,0.0,0.0,1199.36389160156,3.71904253959656,9.75429916381836,0.0,1064.66394042969,6.0,2.27131295204163,0.19381158053875,121.750335693359,714.386352539062,1.06239056587219,0.5,138.513641357422,0.471883982419968,0.0,1.12924325466156,0.0,26.9993953704834,43.8538627624512,7.31088924407959,-0.536855757236481,10.0,0.713097870349884,546.251708984375,1.8685519695282,-0.0579883642494678,0.335849225521088,5.32272577285767,43.0691833496094,253.571105957031,1.03084480762482,0.896313905715942,0.168016538023949,0.0,288.484252929688,1.89999997615814,0.670190572738647,15.2264890670776,0.0,0.5,0.151864215731621,49.7841415405273,12.0714285714286,108.786773681641,1.82410001754761,0.0,-123.765174865723,5.18559556786704,6.4220609664917,3.0,2.0,35.83,3.59183673469388,-13.3684692382812,1.28368902206421,0.0,3.0,1.0,1.0,0.263285994529724
+InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,12.055401802063,-0.151614397764206,0.0445856526494026,1.34021866321564,5.32544374465942,0.118533045053482,13.662971496582,6.0,1.0,1.75726759433746,0.20568610727787,-0.0335477255284786,0.321849852800369,0.0,2.83969283103943,7.41127014160156,3.26326751708984,0.0,3.0,0.120450302958488,3.72367429733276,11.4511032104492,-0.0346460863947868,3.0,0.0663019269704819,0.0,0.0,72.0883026123047,0.174161031842232,271.0,0.669819056987762,0.824690282344818,0.0,152.525436401367,0.910865664482117,-0.226934418082237,1.06400001049042,0.0,-163.367416381836,0.0,0.306186228990555,-11.828727722168,0.0,0.536210417747498,0.517765998840332,0.141300812363625,0.0,0.0,19.6981048583984,46.0177726745605,0.0,0.225173369050026,0.0,0.701699256896973,0.0,0.157894736842105,0.520093142986298,0.751578211784363,90.0,0.0,210.174995422363,0.0350926071405411,0.744486331939697,0.0,68.4687,1.0,3.406,1.03025674819946,0.40455886721611,4.39742517471313,0.0,3.92513632774353,0.0833333358168602,0.0,884.030029296875,4.745689868927,14.0050954818726,8.65637397766113,18.079963684082,0.0,477.413177490234,19.9971122741699,3.59728169441223,,25.077075958252,2.31022477149963,539.0,9.85009288787842,23.6618518829346,1.42558884620667,11.8999996185303,0.211505696177483,32.0,37.94189453125,5.98763275146484,20.6618518829346,0.0,0.0,0.0,1441.07727050781,4.52309703826904,9.13933944702148,1.0,1378.85009765625,9.0,2.61090803146362,0.191964387893677,183.453872680664,1154.00244140625,1.80428862571716,0.0,196.494354248047,0.298300743103027,2.0,1.48600459098816,0.0,206.263427734375,82.8693542480469,9.17469310760498,-0.319504886865616,13.0,1.12569379806519,547.660095214844,1.76976454257965,-0.0231339652091265,0.595653831958771,6.18343353271484,29.7720794677734,358.788848876953,0.609172523021698,0.933698058128357,0.28460219502449,1.0,384.292694091797,2.67000007629395,0.481305956840515,17.9433517456055,0.0,0.444444447755814,0.0372678004205227,33.901123046875,12.0554016620499,77.9884338378906,0.375900000333786,1.0,-83.532096862793,5.32544378698225,1.78782546520233,3.0,3.0,37.81,2.87970615243343,-6.04819774627686,1.44241797924042,1.5,2.0,0.0,0.800000011920929,0.181324198842049
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,16.0555553436279,-0.25822725892067,0.181846737861633,1.85032975673676,8.22684288024902,0.0738404244184494,10.8186893463135,3.0,0.0,2.42945027351379,0.229808181524277,-0.0806569904088974,0.379527658224106,0.0,4.09444189071655,5.81049728393555,4.26666688919067,0.0,7.0,0.0240562614053488,6.00496006011963,10.6467142105103,0.0490607656538486,3.0,0.0864067301154137,1.0,1.0,77.1585006713867,0.0518248938024044,220.0,1.05579257011414,1.60421061515808,1.0,173.221038818359,1.97361660003662,-0.364863455295563,2.18099999427795,0.0,-242.807601928711,0.0,0.0680413842201233,-24.4181461334229,0.0,0.155437618494034,0.485992461442947,2.64420127868652,9.0,2.0,27.1381397247314,36.898021697998,0.25,0.0789692103862762,0.0,0.675063669681549,0.0,0.388888888888889,0.451124429702759,0.946251034736633,82.0,0.0,249.611993789673,0.0321400463581085,0.587208867073059,1.0,75.256,0.0,3.1232,0.885265052318573,0.434916347265244,4.10599184036255,0.0,3.30192732810974,0.275708943605423,0.0,1138.0400390625,4.39829254150391,34.9688529968262,4.74535417556763,27.6216793060303,1.0,487.029510498047,21.446569442749,3.44876575469971,29.5400009155273,27.2214088439941,2.08665728569031,585.0,11.9580812454224,34.5335540771484,1.09568989276886,11.8900003433228,0.260256469249725,38.0,42.8598594665527,6.71203660964966,34.8369598388672,1.0,0.0,0.0,1707.10131835938,4.28075504302979,11.15553855896,5.0,1881.43640136719,4.0,3.04065036773682,0.163890078663826,191.844573974609,1727.98400878906,2.05148530006409,0.458566069602966,268.91259765625,0.324936330318451,1.0,5.12924671173096,0.0,186.650192260742,86.0491943359375,9.13379573822021,-0.455470114946365,9.0,1.33353197574615,747.246765136719,3.5051908493042,-0.0458047278225422,0.709822356700897,4.96026372909546,41.5517578125,359.871246337891,1.96734344959259,0.913593292236328,0.34363466501236,0.0,504.439147949219,2.55999994277954,0.445908010005951,17.1336097717285,0.0,0.5,0.0976826399564743,46.0627593994141,16.0555555555556,92.3428039550781,1.62609994411469,4.0,-129.438858032227,8.22684310018904,1.60095071792603,3.0,7.0,29.54,4.26666666666667,-13.0171251296997,1.37203323841095,0.0,3.0,0.0,1.0,0.426489025354385
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,12.0714282989502,-0.144952550530434,0.0318080894649029,2.12296748161316,5.77777767181396,-0.0213297419250011,13.8871669769287,3.0,1.0,1.60537827014923,0.161145329475403,0.0125794867053628,0.133697882294655,0.0,2.43320798873901,2.33481526374817,3.96000003814697,0.0,3.0,0.0240562614053488,2.93088245391846,7.18844223022461,-0.0158577356487513,3.0,0.1840440928936,1.0,0.0,58.6713981628418,0.0344681032001972,182.0,0.435097366571426,0.557734251022339,0.0,107.11767578125,0.544049918651581,-0.371994137763977,0.867999970912933,0.0,-143.565811157227,1.0,0.0680413842201233,-23.0606956481934,0.0,0.164266422390938,0.368049144744873,0.31360000371933,4.0,2.0,17.8808975219727,27.455846786499,0.142857149243355,0.375870525836945,0.0,0.764689147472382,0.0,0.214285714285714,0.508993744850159,1.02488422393799,64.0,1.0,180.121995925903,0.0445361398160458,0.802279353141785,0.0,57.4212,0.0,2.2754,1.01474142074585,0.410611420869827,1.85668468475342,0.0,2.40685200691223,0.117851130664349,0.0,602.039978027344,3.25076985359192,15.9982624053955,11.5887575149536,16.268913269043,0.0,371.437561035156,15.4948320388794,2.28936100006104,67.8399963378906,20.712760925293,1.36763274669647,328.0,8.31918334960938,19.2144832611084,0.818795144557953,11.9962491989136,0.259790599346161,28.0,30.7391014099121,4.39743566513062,16.8548202514648,1.0,0.25,0.0,978.442321777344,2.81415867805481,8.71209526062012,3.0,908.439636230469,6.0,1.58411419391632,0.163485750555992,158.461288452148,700.105895996094,1.07918167114258,0.111111111938953,212.379745483398,0.235310882329941,0.0,2.00593781471252,0.0,240.982345581055,50.8474502563477,9.22891902923584,-0.315378367900848,11.0,0.628866016864777,610.111267089844,2.05947661399841,-0.0506586097180843,0.280694365501404,4.73648548126221,43.3343353271484,348.100006103516,0.441724270582199,0.815955936908722,0.139237225055695,0.0,466.545440673828,2.11999988555908,0.316794484853745,20.2736377716064,0.0,0.444444447755814,0.0196418557316065,83.7801208496094,12.0714285714286,48.7618598937988,-0.560000002384186,1.0,-65.3536987304688,5.77777777777778,7.43553400039673,4.0,3.0,67.84,3.96,-10.4976367950439,1.28765428066254,0.0,4.0,1.0,0.800000011920929,0.29498416185379
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,7.0,-0.100523799657822,0.140455916523933,1.07740831375122,1.85185182094574,-0.135374665260315,3.76560258865356,0.0,1.0,2.5980761051178,0.376577198505402,0.0808032751083374,0.304839938879013,0.0,0.577350258827209,0.0,2.66666674613953,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.325760573148727,0.0,2.0,27.6229991912842,0.0,29.0,0.909124553203583,0.274969905614853,1.0,184.519973754883,0.0,-0.330672234296799,0.772000014781952,0.0,-158.952850341797,0.0,0.0,-33.1096115112305,0.5,0.0,0.644939243793488,0.808021187782288,7.0,3.0,6.17082786560059,4.10963582992554,0.0,0.16602811217308,0.0,0.339769870042801,0.0,0.166666666666667,0.538406789302826,0.292691290378571,30.0,1.0,138.936996459961,0.0301593169569969,0.454777300357819,2.0,25.8045,0.0,-0.0699000000000001,1.65470051765442,0.30557769536972,1.14790606498718,0.288675129413605,0.0,0.866025388240814,1.0,58.0400009155273,0.0,34.9698524475098,2.08879542350769,23.9744453430176,0.0,188.435287475586,10.5676584243774,0.0,37.2999992370605,25.9583568572998,0.0,42.0,5.12324857711792,18.392126083374,0.0,11.9888439178467,0.381202846765518,11.0,13.911171913147,2.31162428855896,0.0,1.0,0.0,0.0,369.142578125,2.89884972572327,9.43525218963623,1.0,178.629241943359,0.0,0.698866784572601,0.356867551803589,26.5387840270996,0.0,0.0,0.0,22.8615627288818,0.660230100154877,1.0,0.0,0.0,-89.5616760253906,9.14340591430664,2.35568737983704,-0.568748474121094,3.0,0.0,240.753707885742,0.5,-0.118469350039959,0.0,4.3681492805481,41.5384826660156,94.9583053588867,0.528901100158691,0.674239456653595,0.0,0.0,81.8008575439453,1.35000002384186,1.57687592506409,8.42887401580811,0.321428567171097,0.333333343267441,0.162194401025772,91.0430068969727,7.0,51.5693283081055,0.898899972438812,0.0,-44.4238700866699,1.85185185185185,8.44614219665527,1.0,1.0,40.13,2.66666666666667,-9.25341701507568,1.48892366886139,0.0,2.0,0.0,0.5,0.310190379619598
+InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,18.0499992370605,-0.570042788982391,0.093506671488285,2.26712775230408,8.44444465637207,0.51184868812561,13.5423717498779,3.0,0.0,3.14252614974976,0.458938151597977,-0.223836541175842,0.255238026380539,0.0,5.32646226882935,3.54556488990784,5.37890625,1.0,7.0,0.0240562614053488,6.23861980438232,8.86721420288086,-0.117841273546219,4.0,0.0816706493496895,3.0,3.0,84.4343032836914,0.0665826052427292,300.0,1.1301417350769,1.66108536720276,1.0,269.147216796875,1.78663325309753,-0.28439337015152,3.48799991607666,0.0,-432.165985107422,0.0,0.0680413842201233,-36.017391204834,0.0,0.175366476178169,0.354531705379486,8.22198295593262,12.0,2.0,30.7508983612061,46.0302047729492,1.5,0.238441467285156,0.0,0.551392436027527,0.0,0.35,0.448822885751724,0.885363280773163,94.0,0.0,345.46099281311,0.0310125071555376,0.859306693077087,3.0,82.2355,0.0,5.7283,1.75390350818634,0.344200015068054,3.4565281867981,0.176776692271233,3.14734530448914,0.164266422390938,0.0,776.080017089844,5.15679597854614,34.9710578918457,8.81954097747803,51.8865509033203,0.0,550.962219238281,36.5924949645996,3.31582164764404,54.5699996948242,47.470386505127,2.15991997718811,818.0,13.4294443130493,53.6107788085938,1.08687102794647,11.9985237121582,0.176493629813194,34.0,43.8331031799316,7.35693740844727,64.8224487304688,1.0,0.0,1.5,1640.80187988281,4.93237924575806,10.6680402755737,4.0,1699.55114746094,6.0,3.21914744377136,0.285794585943222,198.475784301758,1523.41186523438,2.32110929489136,0.16666667163372,318.689819335938,0.448607534170151,0.0,2.46101760864258,0.0,61.6669921875,98.1757888793945,11.163067817688,-0.720322906970978,13.0,1.30274033546448,963.349853515625,1.21331775188446,-0.060032844543457,0.725354433059692,3.79929685592651,54.6236991882324,330.814208984375,1.26630210876465,0.918329358100891,0.328407287597656,0.0,531.183837890625,1.89999997615814,0.666405558586121,18.6063098907471,0.0186432246118784,0.5,0.0642559081315994,48.9992408752441,18.05,161.477966308594,2.86739993095398,2.0,-259.282928466797,8.44444444444444,1.8949294090271,4.0,7.0,54.57,5.37890625,-21.6090469360352,1.14755463600159,0.0,4.0,0.0,1.0,0.617927670478821
+InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,21.3017749786377,-0.759518623352051,0.095809780061245,0.427931755781174,9.27392292022705,0.681259274482727,18.8980693817139,0.0,2.0,4.35770654678345,0.278339505195618,-0.659790098667145,0.155457511544228,0.20412415266037,7.58908128738403,1.0,5.7362961769104,0.0,6.0,0.299893498420715,9.63293838500977,3.46139478683472,0.261423617601395,11.0,0.260972261428833,2.0,0.0,84.5046997070312,0.434162110090256,518.0,2.41969585418701,3.93861365318298,3.0,208.561599731445,4.16813993453979,-0.381221443414688,0.615000009536743,0.117851130664349,-608.677124023438,1.0,0.19500832259655,-45.6567840576172,1.42381393909454,0.473958820104599,0.498888045549393,0.833386421203613,7.0,0.0,41.123348236084,72.5082473754883,1.35477125644684,0.311549544334412,1.0,0.685125052928925,0.0,0.230769230769231,0.516274929046631,1.99950504302979,126.0,1.0,374.294996261597,0.0446029081940651,0.933146357536316,0.0,86.187,3.0,1.2542,2.52571153640747,0.387820303440094,2.93784689903259,0.20412415266037,5.50270652770996,0.428855359554291,0.0,1609.13000488281,7.06861877441406,31.9730739593506,14.1496028900146,43.7022590637207,0.0,489.504852294922,41.7238388061523,4.60740518569946,,55.8752975463867,3.05520129203796,1591.0,15.1983518600464,62.2293128967285,1.57993817329407,11.9962186813354,0.120742648839951,46.0,51.2346534729004,9.28671550750732,65.7801742553711,1.0,0.0,0.090909093618393,3032.296875,7.57227277755737,13.0068836212158,3.0,2828.87841796875,0.0,5.91994714736938,0.0951560586690903,300.581573486328,2781.0859375,4.81633806228638,0.325904011726379,877.233093261719,0.314874947071075,3.0,0.757219970226288,0.0,245.240081787109,166.672637939453,19.5684146881104,-0.918947577476501,10.0,2.80532360076904,1933.07580566406,4.031494140625,-0.0689301192760468,1.55746257305145,4.8535943031311,75.2001113891602,453.801696777344,1.81061995029449,0.739027738571167,0.721895456314087,4.0,1324.39868164062,1.35000002384186,1.09137368202209,29.543327331543,0.0373144708573818,0.461538463830948,0.267869472503662,172.858444213867,21.301775147929,138.143539428711,-0.912899971008301,2.0,-403.165405273438,9.27392257121987,1.60239386558533,10.0,6.0,192.81,5.7362962962963,-30.2413768768311,1.40298330783844,3.63872194290161,11.0,2.0,0.857142865657806,0.996331989765167
+InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,19.0476188659668,-0.33358496427536,0.0990923643112183,0.0,9.90397834777832,-0.0141092110425234,14.1882238388062,5.0,2.0,2.76513528823853,0.286765187978745,0.10906533151865,0.164294436573982,0.0,3.41562271118164,7.43776512145996,7.19999980926514,0.0,8.0,0.0320750139653683,4.54822540283203,10.9513111114502,-0.299483686685562,7.0,0.384890168905258,1.0,0.0,77.7021026611328,0.0226804614067078,352.0,0.78269076347351,0.855425953865051,2.0,225.645919799805,0.858027040958405,-0.351432591676712,-0.0930000022053719,0.0,-551.4443359375,1.0,0.102062076330185,-55.1068878173828,1.19526600837708,0.0721687823534012,0.400724560022354,0.004802490118891,15.0,4.0,24.1697254180908,42.3334846496582,0.79527074098587,0.302459895610809,0.0,0.610551834106445,0.0,0.380952380952381,0.487242966890335,1.49209582805634,96.0,2.0,276.162993431091,0.0535255596041679,0.96186500787735,0.0,75.1344,0.0,-1.5223,1.48614585399628,0.407848864793777,2.33104634284973,0.0,5.09290552139282,0.284517794847488,0.0,1101.06994628906,4.43089580535889,16.0000019073486,10.4512329101562,25.592321395874,0.0,356.394073486328,23.4911079406738,3.27975034713745,122.209999084473,31.5937900543213,1.8135826587677,1000.0,11.599401473999,31.8435859680176,1.16413712501526,11.9961957931519,0.142010137438774,39.0,42.8522758483887,6.29461050033569,30.926685333252,3.0,0.333333343267441,0.0,1499.11328125,4.42033433914185,9.83202648162842,0.0,1488.15100097656,5.0,2.75942301750183,0.117212854325771,204.964279174805,1375.42578125,1.68989014625549,0.0,500.901519775391,0.389448165893555,4.0,1.11061310768127,0.0,128.10725402832,90.7737655639648,17.9687080383301,-0.951752066612244,6.0,1.01620769500732,1415.96325683594,1.36540818214417,-0.0951104089617729,0.507524609565735,3.91615748405457,86.1195449829102,353.753173828125,1.40594458580017,0.615109801292419,0.283667802810669,2.0,864.518981933594,2.23000001907349,0.497386634349823,31.0126628875732,0.0,0.454545468091965,0.0387847423553467,223.005020141602,19.047619047619,130.739044189453,-0.069300003349781,2.0,-319.50634765625,9.9039780521262,4.90976476669312,5.0,8.0,126.66,7.2,-31.9288806915283,1.29581642150879,0.0,6.0,1.0,0.833333313465118,0.692877769470215
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,13.0,-0.189228624105453,0.0752672776579857,2.73570585250854,8.59171581268311,-0.18301248550415,12.8131198883057,0.0,1.0,0.696923434734344,0.100090160965919,0.262769639492035,0.243965744972229,0.0,0.573192954063416,3.56403374671936,9.91735553741455,0.0,8.0,0.0,0.807677507400513,3.01468515396118,-0.0901397466659546,3.0,0.113158650696278,2.0,0.0,50.2545013427734,0.0,182.0,0.260428100824356,0.207299575209618,0.0,58.7868957519531,0.267751753330231,-0.415140688419342,1.39100003242493,0.0,-80.1444931030273,1.0,0.0,-14.9262390136719,0.0,0.0,0.455311685800552,1.57904350757599,13.0,4.0,27.8825531005859,38.6939811706543,0.471404522657394,0.260575234889984,0.0,0.875751435756683,0.0,0.666666666666667,0.534049034118652,1.19391667842865,50.0,1.0,168.106995582581,0.0377215407788754,0.743377089500427,0.0,52.8218,0.0,1.589,0.696923434734344,0.424184381961823,3.12596225738525,0.0,0.333333343267441,0.0,0.0,1000.03002929688,1.68176472187042,15.9987049102783,8.72274875640869,15.3234071731567,0.0,419.599578857422,13.6604595184326,1.27966940402985,38.689998626709,15.3246440887451,0.574053943157196,324.0,8.95394420623779,13.5452136993408,0.384779691696167,11.9962491989136,0.286376029253006,35.0,34.6754455566406,5.03823041915894,11.3283681869507,0.0,0.0,0.333333343267441,517.834533691406,3.4214403629303,7.58133840560913,6.0,447.406524658203,0.0,1.61673283576965,0.154194787144661,196.046493530273,406.681976318359,0.847333788871765,0.425695031881332,267.271240234375,0.124248571693897,4.0,3.80270791053772,2.0,355.565612792969,77.8036193847656,8.44437789916992,-0.169388756155968,0.0,0.577868759632111,645.033508300781,1.94416129589081,-0.0315472334623337,0.225805878639221,4.43086671829224,32.7737846374512,414.352508544922,0.964408695697784,0.886841356754303,0.142307013273239,2.0,564.889038085938,2.23000001907349,0.349240839481354,17.8475475311279,0.0,0.5,0.0,53.5398139953613,13.0,27.8143978118896,-1.25660002231598,5.0,-37.9195175170898,8.59171597633136,8.29431056976318,3.0,8.0,38.69,9.91735537190083,-7.0621919631958,1.41354513168335,0.0,3.0,0.0,1.0,0.433716803789139
+InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,42.7376289367676,-0.595368981361389,0.165762931108475,0.273979932069778,17.6399993896484,-0.0931890979409218,23.9914169311523,0.0,6.0,10.4166202545166,0.286246597766876,-0.405393540859222,0.330051124095917,0.116153903305531,19.2524585723877,20.6013145446777,11.2753019332886,0.0,3.0,0.216755107045174,24.3240127563477,26.9369201660156,0.444290906190872,14.0,0.191275104880333,5.0,0.0,180.300003051758,0.337295293807983,1539.0,4.62308788299561,6.98407697677612,2.0,570.415283203125,7.70030403137207,-0.392889469861984,2.33299994468689,0.246399641036987,-3145.52734375,5.0,0.515291273593903,-83.6759262084961,3.47503423690796,0.922935426235199,0.455056846141815,2.79157257080078,2.0,0.0,68.7759704589844,175.377487182617,5.69205045700073,0.128139451146126,0.0,0.595199167728424,0.0,0.0566037735849057,0.505464255809784,3.28219699859619,266.0,6.0,654.389983177185,0.0381777808070183,0.797035396099091,0.0,177.9026,0.0,-0.761499999999991,6.00155115127563,0.375394016504288,7.91839408874512,0.609789371490479,10.5487842559814,1.11297833919525,9.7392635345459,8786.1396484375,15.0360908508301,16.0073261260986,12.0961351394653,60.4280853271484,0.0,1139.59521484375,59.1438407897949,9.16255855560303,,91.0571899414062,7.75274085998535,9479.0,29.2009086608887,99.3896560668945,4.48212814331055,11.9966087341309,0.0711168125271797,103.0,110.226028442383,17.0175914764404,117.581680297852,2.0,0.0,1.42467141151428,5601.2978515625,14.4987983703613,11.9412136077881,5.0,6115.05078125,10.0,9.67719078063965,0.0518570058047771,1181.84887695312,6469.96630859375,7.09108352661133,1.04443967342377,6517.248046875,0.404800802469254,16.0,10.0068845748901,0.0,268.295288085938,580.282958984375,75.8071746826172,-2.23225426673889,8.0,4.05721950531006,7770.55615234375,9.04870414733887,-0.059381440281868,2.88252711296082,4.65809154510498,137.473236083984,838.710571289062,3.97688746452332,0.808724880218506,1.51149070262909,10.0,4625.02880859375,3.88000011444092,2.96679353713989,53.7973022460938,0.260422736406326,0.368421047925949,0.368632912635803,269.530700683594,42.7376290494838,803.786987304688,-1.67079997062683,5.0,-4432.4443359375,17.64,1.03089094161987,12.0,3.0,235.44,10.8288,-117.90991973877,1.33591508865356,0.0,13.0,0.0,0.583333313465118,1.57714867591858
+InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,30.225305557251,-0.197958528995514,0.0578335858881474,0.204716354608536,14.0741357803345,0.0370870716869831,105.756416320801,0.0,0.0,5.73563528060913,0.26349288225174,-0.0235387235879898,0.165262326598167,0.0,8.45338439941406,13.1348848342896,9.43638515472412,0.0,14.0,0.0411405190825462,12.3072719573975,17.738374710083,-0.0683582946658134,1.0,0.0492572300136089,2.0,0.0,138.708999633789,0.1397545337677,1118.0,3.52833533287048,4.37460660934448,1.0,459.117370605469,5.23498916625977,-0.361250221729279,10.8859996795654,0.0,-891.601684570312,0.0,0.0959625989198685,-36.9500961303711,0.0,0.358312129974365,0.363070428371429,11.5600004196167,16.0,13.0,61.6367645263672,2045.42724609375,0.534522473812103,0.33267804980278,0.0,0.636072218418121,0.0,0.4,0.105178408324718,1.23524641990662,168.0,0.0,420.337988853455,0.0174955539405346,0.324910074472427,0.0,144.035,0.0,9.0599,3.30622220039368,0.486193120479584,17.4775524139404,0.176776692271233,9.34417724609375,0.480936348438263,2.19392013549805,6447.02978515625,8.41244316101074,15.9983177185059,82.1625900268555,36.3234062194824,0.0,1199.42077636719,36.6604614257812,6.65273094177246,,52.763298034668,5.04190731048584,4371.0,23.7349700927734,55.3209190368652,2.93324780464172,11.996618270874,0.174398750066757,86.0,91.6392364501953,13.931923866272,52.988826751709,1.0,0.0,0.200000002980232,3676.16918945312,12.0156393051147,10.6188373565674,9.0,3893.51318359375,2.0,8.08390712738037,0.135615482926369,1012.33319091797,3534.02685546875,5.55687665939331,3.91190552711487,1965.94165039062,0.363927781581879,11.0,14.1907005310059,15.0,343.327056884766,10934.15625,27.844841003418,-0.706744372844696,10.0,3.8485734462738,2449.94140625,14.5930967330933,-0.0292891692370176,2.95050573348999,4.16517019271851,59.0218200683594,802.444396972656,6.11627244949341,0.950742781162262,1.50791144371033,3.0,1558.33959960938,4.53999996185303,2.27511954307556,22.0717220306396,0.102062076330185,0.476190477609634,0.201282918453217,62.1410369873047,30.225306122449,579.204895019531,3.40000009536743,11.0,-1124.810546875,14.0741357767597,0.0,3.0,14.0,35.53,9.43638525564804,-46.6148300170898,0.954441964626312,0.0,3.0,0.0,0.90909093618393,0.380819082260132
+InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,16.0555553436279,-0.57784241437912,0.0700753629207611,0.0350395031273365,6.96320009231567,0.52204954624176,14.4658555984497,0.0,0.0,3.13563370704651,0.29558190703392,-0.417665988206863,0.330733448266983,0.0372678004205227,5.30066108703613,0.25,4.56599283218384,1.0,7.0,0.0789888054132462,5.20717239379883,1.08738040924072,0.249384582042694,6.0,0.0466971918940544,3.0,1.0,76.4418029785156,0.113878808915615,250.0,2.24634003639221,3.47556567192078,0.0,110.032279968262,2.82057118415833,-0.309645444154739,2.89400005340576,0.096225045621395,-204.485443115234,0.0,0.219821989536285,-14.3969964981079,0.0,0.308012455701828,0.41480815410614,6.08510208129883,9.0,2.0,37.4453468322754,55.1062355041504,0.0,0.199393391609192,0.0,0.800216913223267,1.0,0.388888888888889,0.607167065143585,1.48713374137878,86.0,0.0,296.610997200012,0.0323300883173943,0.767191469669342,1.0,73.808,2.0,3.8393,1.83601915836334,0.390930861234665,4.78434228897095,0.176776692271233,1.31037068367004,0.232307806611061,0.0,1215.08996582031,4.74306106567383,34.9688529968262,8.66781330108643,40.8942909240723,1.0,525.039794921875,35.3296318054199,2.50629878044128,,47.9356880187988,1.75903356075287,630.0,13.5185022354126,45.9042587280273,1.14079391956329,11.8900003433228,0.166080102324486,39.0,44.2586517333984,8.92898559570312,47.194896697998,0.0,0.0,1.5,1536.21667480469,7.27747678756714,9.6670265197754,6.0,1395.36010742188,0.0,5.00952100753784,0.159015119075775,242.733917236328,1302.24670410156,3.93330073356628,0.916486442089081,451.099914550781,0.199783101677895,1.0,1.89148318767548,0.0,330.694152832031,111.610008239746,9.80685234069824,-0.371279537677765,5.0,1.57692515850067,1023.53729248047,3.10068774223328,-0.026140296831727,1.187131524086,4.99029684066772,32.2030754089355,440.726409912109,1.01370000839233,0.953302800655365,0.712540686130524,3.0,819.051818847656,1.46000003814697,1.45091605186462,17.8060779571533,0.111803397536278,0.444444447755814,0.116793312132359,25.7188854217529,16.0555555555556,60.6012344360352,2.46679997444153,2.0,-112.622138977051,6.9632,0.908116340637207,6.0,7.0,100.3,4.56599286563615,-7.92927122116089,1.41290605068207,0.5,7.0,0.0,0.800000011920929,0.615638494491577
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,7.63888883590698,-0.252007007598877,2.29875474211383e-09,2.84440732002258,2.80276823043823,0.191299796104431,5.81364965438843,4.0,0.0,1.8843150138855,0.30262953042984,-0.194822862744331,0.394360810518265,0.0255155190825462,3.18820071220398,3.96540641784668,1.20982992649078,0.0,0.0,0.0780738964676857,3.99656224250793,6.87156677246094,0.0642627403140068,3.0,0.504678666591644,1.0,0.0,39.7487983703613,0.0816021412611008,96.0,0.488132447004318,0.624801576137543,2.0,182.026062011719,0.562811374664307,-0.260433107614517,0.574999988079071,0.078567422926426,-177.217056274414,0.0,0.351579278707504,-35.1472206115723,0.25,0.514865815639496,0.534609436988831,0.636165738105774,0.0,0.0,8.2048282623291,8.0724515914917,1.0,0.204229384660721,0.0,0.475945591926575,0.0,0.0,0.588916897773743,0.463371425867081,58.0,0.0,144.08499622345,0.0635478347539902,0.642441630363464,0.0,36.188,0.0,0.9972,0.743570029735565,0.431221723556519,2.29267573356628,0.0,4.24264049530029,0.248005643486977,0.0,146.029998779297,3.53726053237915,15.9969205856323,3.52097415924072,13.3234071731567,0.0,172.045852661133,13.3283681869507,2.50978708267212,,19.8773059844971,1.24911320209503,137.0,5.53414583206177,17.6567363739014,0.765811145305634,11.8500003814697,0.266473144292831,15.0,19.1531715393066,3.1438467502594,11.7670211791992,2.0,0.0,0.0,825.007080078125,2.22256088256836,8.4333028793335,0.0,642.815307617188,4.0,1.5522872209549,0.309746861457825,57.4211196899414,315.547729492188,1.03326463699341,0.0,55.9040908813477,0.524054408073425,0.0,0.0,0.0,-16.7102127075195,13.8861017227173,7.66681671142578,-0.510209262371063,11.0,0.586029410362244,338.165374755859,0.0,-0.101189121603966,0.228284925222397,4.29921865463257,57.220043182373,165.315841674805,1.33641551158803e-08,0.495321333408356,0.108071573078632,0.0,160.948303222656,2.00999999046326,0.227670907974243,22.0728244781494,0.0,0.400000005960464,0.0448895953595638,175.296035766602,7.63888888888889,63.2252731323242,0.797599971294403,0.0,-61.5549049377441,2.80276816608997,13.303258895874,3.0,0.0,43.37,1.20982986767486,-12.2081022262573,1.55474805831909,0.0,3.0,0.0,0.666666686534882,0.382737040519714
+InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,12.4567470550537,-0.323868244886398,0.0921963453292847,1.84364306926727,5.55765581130981,0.332010716199875,11.2266492843628,4.0,1.0,2.01881408691406,0.206909835338593,-0.30659219622612,0.142326518893242,0.0,3.29462933540344,3.96540641784668,3.49519896507263,0.0,1.0,0.0486111119389534,3.93014931678772,5.8085036277771,0.130845993757248,4.0,0.0651717185974121,0.0,3.0,68.2593994140625,0.100482150912285,217.0,0.887323915958405,1.20024490356445,0.0,281.181304931641,1.1396152973175,-0.249933585524559,1.7940000295639,0.0,-426.330383300781,0.0,0.151374712586403,-34.7026710510254,0.0,0.326454192399979,0.501456558704376,6.10781812667847,0.0,0.0,14.3988628387451,24.2803840637207,0.0,0.324107855558395,0.0,0.456125766038895,0.0,0.0588235294117647,0.601471602916718,0.691583216190338,80.0,0.0,270.485994338989,0.0417577102780342,0.799548923969269,3.0,63.0777,3.0,2.9973,1.18384337425232,0.338361829519272,1.59784996509552,0.0,3.72966551780701,0.117851130664349,0.0,436.070007324219,4.47745370864868,34.9710578918457,8.59374332427979,40.5782127380371,0.0,483.303375244141,24.1846942901611,3.09911632537842,,38.804874420166,1.99278771877289,449.0,10.3129959106445,36.648365020752,1.12504601478577,11.9985370635986,0.164733573794365,25.0,32.781135559082,5.80551862716675,39.5762329101562,0.0,0.0,0.0,1647.45532226562,4.37234592437744,9.94461345672607,0.0,1500.234375,6.0,2.69405269622803,0.112955518066883,121.915962219238,1157.67102050781,1.92209410667419,0.0,184.850402832031,0.543874204158783,0.0,0.0,0.0,-45.3656768798828,49.7199172973633,11.161244392395,-0.824628412723541,10.0,1.02991676330566,783.876770019531,0.0,-0.0671235546469688,0.569130718708038,6.38116931915283,56.2912788391113,235.815628051758,1.03505611419678,0.934828281402588,0.248787298798561,2.0,357.546417236328,1.67999994754791,0.611441671848297,21.5886077880859,0.0,0.5,0.0422577112913132,33.6935806274414,12.4567474048443,145.369873046875,2.47140002250671,0.0,-220.411499023438,5.55765595463138,1.68357610702515,3.0,1.0,53.93,3.49519890260631,-17.9411754608154,1.44129002094269,2.67269611358643,3.0,1.0,1.0,0.352271318435669
+InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,16.3718814849854,-0.143491640686989,0.107819698750973,2.90882968902588,6.84000015258789,-0.0145787950605154,12.4536981582642,4.0,1.0,3.81979632377625,0.0963601768016815,0.0407898910343647,0.347316890954971,0.0559016987681389,4.62952470779419,6.50133085250854,4.4963264465332,0.0,4.0,0.0557286292314529,6.47435474395752,10.6328945159912,-0.0060630259104073,4.0,0.0950890630483627,0.0,1.0,87.1532974243164,0.0798094049096107,305.0,1.84209561347961,1.96670854091644,0.0,169.140274047852,2.29895520210266,-0.386293739080429,2.36800003051758,0.144337564706802,-280.472442626953,1.0,0.16666667163372,-22.8116912841797,0.0,0.249296993017197,0.495353877544403,3.33573698997498,8.0,5.0,26.450553894043,44.2694091796875,0.0,0.158647552132607,0.0,0.720809042453766,0.0,0.19047619047619,0.396448612213135,1.19526278972626,102.0,1.0,273.637993812561,0.0470407903194427,0.801192045211792,1.0,81.1028,2.0,3.3366,2.32824087142944,0.468361556529999,4.32537984848022,0.288675129413605,2.10257887840271,0.636082768440247,1.4622209072113,1469.05004882812,4.782310962677,34.9688529968262,6.78556442260742,29.5671863555908,1.0,548.215759277344,24.4747428894043,3.61370658874512,,36.1185607910156,2.35476040840149,802.0,12.9066362380981,33.6162338256836,1.45804238319397,11.9943437576294,0.232919707894325,42.0,47.3514442443848,7.12531471252441,30.6650543212891,0.0,0.0,0.0,2243.39282226562,6.49678754806519,11.3707265853882,3.0,2070.63891601562,7.0,3.51350402832031,0.127043545246124,264.552337646484,1962.33654785156,2.16137981414795,1.5,438.68701171875,0.279190957546234,1.0,3.64256978034973,3.0,267.542327880859,96.1331253051758,17.2649765014648,-0.462961137294769,10.0,1.42522156238556,1004.59002685547,3.04879641532898,-0.0376540571451187,0.809523463249207,6.10589981079102,51.3100776672363,436.6826171875,1.3427540063858,0.904910922050476,0.42760244011879,1.0,724.117553710938,2.55999994277954,1.86937499046326,28.4983882904053,0.288675129413605,0.444444447755814,0.236668154597282,57.6071319580078,16.3718820861678,102.469055175781,1.8264000415802,2.0,-169.916641235352,6.84,2.50074982643127,3.0,4.0,50.94,4.49632653061224,-13.819845199585,1.36016404628754,0.5,4.0,0.0,0.800000011920929,0.260076344013214
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,12.0714282989502,-0.262195020914078,0.0652443692088127,1.16157484054565,5.18559551239014,0.203986078500748,10.3490791320801,2.0,1.0,2.35258316993713,0.283324867486954,-0.0866204723715782,0.392348140478134,0.0,3.14557766914368,0.5,3.27272725105286,0.0,2.0,0.020833333954215,4.39773416519165,5.33041000366211,-0.00804044865071774,2.0,0.236413553357124,1.0,0.0,58.3736991882324,0.0710051730275154,155.0,0.984261572360992,1.09240770339966,0.0,130.887344360352,1.30468988418579,-0.325478762388229,2.32599997520447,0.0,-150.577499389648,1.0,0.0555555559694767,-24.4342670440674,0.0,0.205950379371643,0.568640649318695,6.40596103668213,5.0,0.0,19.634105682373,29.3249340057373,0.5,0.156805619597435,0.0,0.71075975894928,0.0,0.142857142857143,0.575544416904449,0.817683517932892,66.0,1.0,178.125995635986,0.0390784703195095,0.906492054462433,0.0,57.2688,0.0,2.5344,1.1721693277359,0.341813892126083,4.0604419708252,0.0,4.61053943634033,0.232307806611061,0.0,659.030029296875,3.13601088523865,15.9959211349487,5.6134181022644,15.9089260101318,0.0,345.5390625,15.3286466598511,2.29663586616516,41.8199996948242,21.5455856323242,1.4146283864975,304.0,8.95737648010254,21.1587371826172,0.544369041919708,11.8900003433228,0.282865166664124,29.0,32.0658950805664,4.45737600326538,16.9928302764893,0.0,0.0,0.0,1108.66821289062,3.31319856643677,9.16135025024414,3.0,1050.65808105469,3.0,2.15657901763916,0.246237322688103,145.546142578125,751.185119628906,1.25079143047333,1.17598414421082,167.441497802734,0.28924024105072,0.0,2.52730369567871,0.0,190.746520996094,55.0642547607422,8.00231170654297,-0.332752346992493,10.0,0.765044212341309,520.596618652344,6.95548009872437,-0.0539958514273167,0.35068091750145,4.76409721374512,42.1181030273438,321.633880615234,0.675219118595123,0.763586461544037,0.106692261993885,0.0,370.019134521484,2.33999991416931,0.5357546210289,17.6838359832764,0.0,0.428571432828903,0.101631566882133,106.982154846191,12.0714285714286,59.2293014526367,2.53099989891052,0.0,-68.1395111083984,5.18559556786704,11.7129573822021,3.0,2.0,41.82,3.27272727272727,-11.0570249557495,1.48599898815155,0.0,3.0,1.0,0.75,0.281643688678741
+InChI%3D1S%2FC42H70O35%2Fc43-1-8-29-15%2850%2922%2857%2936%2864-8%2972-30-9%282-44%2966-38%2824%2859%2917%2830%2952%2974-32-11%284-46%2968-40%2826%2861%2919%2832%2954%2976-34-13%286-48%2970-42%2828%2863%2921%2834%2956%2977-35-14%287-49%2969-41%2827%2862%2920%2835%2955%2975-33-12%285-47%2967-39%2825%2860%2918%2833%2953%2973-31-10%283-45%2965-37%2871-29%2923%2858%2916%2831%2951%2Fh8-63H%2C1-7H2,63.0317459106445,-1.47924387454987,0.0889613702893257,0.301982194185257,26.9274368286133,-1.87640750408173,36.1667785644531,0.0,21.0,17.8112144470215,0.20001482963562,1.39015066623688,0.253028392791748,0.0,27.6503467559814,1.86484706401825,12.5641832351685,0.0,7.0,0.183323979377747,42.6675338745117,29.8725090026855,-0.684508621692657,35.0,0.543666303157806,14.0,0.0,226.893096923828,0.44328299164772,3031.0,6.01613283157349,7.96494054794312,0.0,419.066497802734,10.0727758407593,-0.407296150922775,-13.7620000839233,0.0,-5414.984375,21.0,0.317526459693909,-159.987548828125,0.0,1.30862820148468,0.510823428630829,149.531326293945,2.0,0.0,103.348487854004,323.794494628906,33.3705062866211,0.24350768327713,0.0,0.654671013355255,0.0,0.0833333333333333,0.571012794971466,8.45935726165771,420.0,21.0,1064.42697238922,0.072493813931942,0.890249311923981,0.0,228.4338,0.0,-15.2306,5.98021411895752,0.39305916428566,9.15122127532959,0.0,0.0,2.47761464118958,0.0,17864.349609375,24.9465999603271,16.0294342041016,23.7981109619141,104.106414794922,0.0,553.773803710938,100.272506713867,21.2211990356445,,156.992370605469,16.508861541748,28693.0,40.2639694213867,216.774139404297,11.7276172637939,11.9960908889771,0.0304126963019371,147.0,148.665512084961,24.6191139221191,210.580856323242,0.0,0.0,11.4561491012573,8632.244140625,19.6516780853271,9.69385242462158,14.0,10193.802734375,0.0,14.7833919525146,0.016289658844471,964.101623535156,10010.5234375,10.4157218933105,0.0,12457.677734375,0.345329016447067,28.0,0.0,0.0,375.395202636719,1060.66247558594,106.75806427002,-4.46218252182007,0.0,7.46919345855713,15680.65234375,0.0,-0.131836697459221,4.62167501449585,4.56893968582153,247.960830688477,794.461669921875,3.21744608879089,0.456333696842194,2.75379633903503,35.0,10265.66796875,2.23000001907349,2.81736421585083,87.9732894897461,0.0,0.105263158679008,0.556731581687927,659.75439453125,63.031746031746,508.549011230469,-12.2283000946045,7.0,-6571.23583984375,26.9274376417234,0.731004476547241,35.0,7.0,554.05,12.5641830696776,-194.149398803711,1.47489535808563,0.0,35.0,0.0,0.117647059261799,4.49943447113037
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,24.638671875,-0.245716109871864,0.123586609959602,0.300089925527573,12.2963762283325,-0.0447267293930054,18.3528728485107,13.0,0.0,3.93352317810059,0.270966678857803,0.105105876922607,0.276379466056824,0.0,6.58551979064941,17.0665702819824,7.25925922393799,0.0,8.0,0.087630569934845,8.28720951080322,26.4306735992432,-0.152193948626518,3.0,0.127148807048798,2.0,1.0,129.120407104492,0.088006854057312,768.0,1.71170926094055,2.17175650596619,1.0,327.630096435547,2.24169683456421,-0.310033977031708,3.33999991416931,0.0,-669.542175292969,0.0,0.268728733062744,-43.2860260009766,0.0,0.310652732849121,0.441386550664902,11.2540121078491,10.0,4.0,29.9205532073975,92.3413772583008,0.534522473812103,0.200025454163551,0.0,0.582730531692505,0.0,0.25,0.559962093830109,1.1908632516861,150.0,0.0,397.731989860535,0.0305965878069401,0.929226875305176,1.0,116.435,0.0,6.67998,1.87707018852234,0.329743087291718,5.07235670089722,0.0,9.47431087493896,0.328567415475845,0.0,2046.05004882812,8.53294658660889,34.9688529968262,11.0123462677002,40.3961486816406,0.0,685.342102050781,35.7783813476562,6.44185304641724,59.3199996948242,50.5008659362793,3.89177227020264,2659.0,17.54345703125,53.2761383056641,3.02065110206604,11.8500003814697,0.151633962988853,52.0,64.3554458618164,10.0389051437378,52.4316711425781,1.0,0.0,0.200000002980232,2973.07421875,7.64330530166626,10.9797325134277,2.0,3051.01879882812,16.0,4.89270734786987,0.132530823349953,359.254486083984,2863.61865234375,3.31338143348694,0.5,734.16943359375,0.417269468307495,1.0,3.71375250816345,2.0,129.916122436523,237.390899658203,18.8628540039062,-0.852728366851807,13.0,2.07508087158203,1604.57983398438,4.50565052032471,-0.0551290512084961,1.06729102134705,4.59888172149658,67.3097457885742,457.546234130859,2.26816916465759,0.872851192951202,0.698325932025909,3.0,935.037658691406,3.66000008583069,1.041219830513,24.0237159729004,0.0,0.5,0.144641861319542,99.8342361450195,24.638671875,257.247406005859,3.35470008850098,0.0,-525.708679199219,12.2963764196863,2.11599802970886,4.0,8.0,59.32,7.25925925925926,-33.9871635437012,1.33109176158905,0.0,4.0,0.0,1.0,0.534061372280121
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,7.0,-0.142596647143364,0.189785480499268,8.12043857574463,2.34375,0.0410176515579224,4.27906703948975,0.0,2.0,0.75,0.313268184661865,-0.136529713869095,0.215329885482788,0.0,1.0,1.0,6.0,1.0,2.0,0.0,0.25,0.0,0.0823785588145256,3.0,0.479367882013321,0.0,1.0,24.5312995910645,0.0,38.0,0.189651370048523,0.242444276809692,1.0,157.270950317383,0.0310684889554977,-0.322435289621353,-0.551999986171722,0.0,-168.219268798828,0.0,0.0,-37.0180778503418,1.5,0.0,0.474827200174332,0.254722088575363,7.0,2.0,15.4172420501709,5.16103601455688,0.0,0.196163475513458,0.0,0.55810135602951,0.0,0.333333333333333,0.507315218448639,0.596953213214874,28.0,2.0,138.445998191833,0.0758186206221581,0.6044961810112,1.0,24.5665,0.0,1.2793,1.56066012382507,0.583253979682922,0.921411037445068,0.353553384542465,0.0,0.0,0.0,102.050003051758,0.75,34.9693794250488,2.54555130004883,22.6865749359131,0.0,185.292053222656,16.836332321167,0.0,67.3399963378906,14.8502597808838,0.0,46.0,4.52193832397461,11.6083335876465,0.0,11.998706817627,0.300515115261078,13.0,15.7367582321167,2.65066123008728,11.7959566116333,0.0,0.0,0.0,132.577819824219,1.90004992485046,6.18443965911865,2.0,78.4991912841797,0.0,0.817658960819244,0.292862862348557,70.6911010742188,42.5492057800293,0.495680689811707,0.0,75.6122207641602,0.44189864397049,0.0,0.0,0.0,41.3563346862793,11.3448944091797,9.60345554351807,-0.472661167383194,4.0,0.0,380.673858642578,0.0,-0.104013092815876,0.0,2.69861841201782,64.0017929077148,198.627288818359,0.812104821205139,0.520632088184357,0.0,0.0,212.454605102539,1.12999999523163,0.323007196187973,26.9837131500244,0.0387492142617702,0.5,0.0,170.606185913086,7.0,55.9724540710449,-0.504700005054474,2.0,-59.8689422607422,2.34375,6.35883855819702,1.0,2.0,73.0,6.0,-13.1746683120728,1.56539642810822,0.0,3.0,0.0,1.0,0.31146028637886
+InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,16.0555553436279,-0.224306300282478,0.0783213898539543,0.262454867362976,8.22684288024902,0.170600742101669,17.1614875793457,4.0,0.0,2.23138046264648,0.223501697182655,-0.111669637262821,0.391375243663788,0.0,3.50030946731567,5.62605857849121,5.68047332763672,1.0,8.0,0.0277777779847383,3.84435725212097,5.48213529586792,-0.0166504085063934,1.0,0.025331124663353,2.0,0.0,92.0572967529297,0.0453609228134155,293.0,3.61812400817871,5.33788919448853,0.0,167.778091430664,5.1699104309082,-0.321443617343903,4.86399984359741,0.0,-188.835372924805,0.0,0.0833333358168602,-14.2252893447876,0.0,0.117851130664349,0.41559711098671,7.23018312454224,10.0,3.0,33.2229347229004,82.3865432739258,0.0,0.147727519273758,2.0,0.724876523017883,1.0,0.444444444444444,0.452731370925903,0.815853357315063,82.0,0.0,303.305000305176,0.0250161699950695,0.682746767997742,0.0,87.737,0.0,5.8421,1.33502495288849,0.390847831964493,6.71658134460449,0.176776692271233,0.333333343267441,0.0,0.0,1063.06005859375,4.07701110839844,31.9743137359619,9.10079383850098,43.5826110839844,0.0,594.380676269531,40.3139381408691,2.94942378997803,110.959999084473,50.8699684143066,1.71968936920166,666.0,14.2630929946899,44.6661911010742,1.14501130580902,11.9984521865845,0.285534173250198,37.0,47.7230682373047,11.3133029937744,42.0873527526855,0.0,0.0,0.5,1818.92041015625,10.6986331939697,12.3536376953125,4.0,1769.24841308594,6.0,8.20161628723145,0.198510691523552,269.57470703125,1576.5751953125,6.32731533050537,0.327308803796768,303.408142089844,0.275123506784439,1.0,4.34633207321167,1.0,274.272094726562,181.70849609375,9.30327796936035,-0.309653341770172,10.0,4.08583784103394,686.365844726562,1.13695240020752,-0.023326713591814,1.85509049892426,5.32711791992188,29.4808578491211,442.050201416016,1.34411156177521,0.974668860435486,1.38113188743591,0.0,497.530456542969,2.11999988555908,2.46305584907532,15.2555685043335,0.335410207509995,0.454545468091965,0.0,15.4476366043091,16.0555555555556,102.31583404541,2.68889999389648,3.0,-115.157150268555,8.22684310018904,3.93573760986328,5.0,8.0,110.96,5.68047337278106,-8.67498397827148,1.25917637348175,0.0,5.0,0.0,0.833333313465118,0.288092643022537
+InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,10.0,-0.267307162284851,0.112316459417343,0.200504556298256,4.0,-0.163007602095604,6.90395355224609,0.0,3.0,1.03867518901825,0.34332063794136,0.321017652750015,0.156796514987946,0.0,0.984454214572906,0.5,9.14285755157471,1.0,4.0,0.0,0.585025012493134,1.15470051765442,-0.0554516762495041,6.0,0.752460181713104,0.0,0.0,30.781099319458,0.0,87.0,0.166378632187843,0.137022063136101,2.0,166.292938232422,0.0764297321438789,-0.338923841714859,-2.67899990081787,0.0,-297.025085449219,0.0,0.0,-47.6929473876953,2.58640933036804,0.0,0.503045618534088,1.8722448348999,10.0,2.0,18.8016567230225,10.2146139144897,0.0,0.298165261745453,0.0,0.528777956962585,0.0,0.444444444444444,0.58323734998703,0.944479763507843,42.0,3.0,161.008997917175,0.0800851210951805,0.856267929077148,0.0,28.4664,1.0,-2.6887,1.96890842914581,0.409837633371353,1.08251583576202,0.353553384542465,0.0,0.0,0.0,199.070007324219,1.04064047336578,30.9745693206787,5.04601001739502,19.8827476501465,0.0,87.3561096191406,18.8811492919922,0.510310351848602,116.669998168945,18.9319267272949,0.61237245798111,139.0,5.24350690841675,11.3461694717407,0.0,11.9989995956421,0.185113176703453,18.0,19.3543434143066,2.83726859092712,9.23929977416992,1.0,0.0,0.0,228.426651000977,2.0553297996521,6.15963506698608,1.0,156.099716186523,0.0,0.753125965595245,0.181984648108482,65.8521270751953,121.159225463867,0.4094018638134,0.0,117.622146606445,0.471222043037415,0.0,0.0,0.0,20.3113288879395,21.3542518615723,9.9735164642334,-0.841675877571106,4.0,0.181055873632431,630.329345703125,0.0,-0.135146856307983,0.0934911370277405,2.67278838157654,75.9547653198242,186.604278564453,0.775427579879761,0.247539803385735,0.0,0.0,333.304260253906,1.01999998092651,0.387556940317154,28.2618179321289,0.0387492142617702,0.5,0.0,265.541107177734,10.0,58.6843147277832,-1.36829996109009,2.0,-104.819320678711,4.0,3.56374573707581,2.0,4.0,129.74,9.14285714285714,-16.8307075500488,1.49612057209015,0.0,5.0,0.0,1.0,0.56227970123291
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,10.0833330154419,-0.0361627265810966,0.0994628220796585,4.61384677886963,3.3950617313385,-0.00136778992600739,7.92674255371094,3.0,2.0,2.55712699890137,0.102106049656868,0.0017636037664488,0.295965671539307,0.0,3.83925700187683,1.65096366405487,2.49307489395142,0.0,1.0,0.0240562614053488,5.20578670501709,5.85380077362061,-0.0529336780309677,0.0,0.267551839351654,0.0,0.0,52.0735015869141,0.0335447043180466,98.0,1.32165634632111,1.55267477035522,0.0,100.096771240234,1.56887185573578,-0.386317282915115,2.21499991416931,0.0,-99.4073944091797,0.0,0.0680413842201233,-19.0413265228271,0.200000002980232,0.170103460550308,0.473106980323792,2.68238878250122,4.0,3.0,15.3048982620239,16.8708763122559,0.0,0.203428626060486,0.0,0.74894917011261,0.0,0.0833333333333333,0.516311287879944,0.743791103363037,60.0,2.0,152.107995986938,0.054969098418951,0.740953803062439,0.0,48.4716,0.0,2.3953,2.00825381278992,0.267934232950211,2.34604382514954,0.288675129413605,1.65096366405487,0.436886727809906,1.65096366405487,544.02001953125,2.73935198783875,15.9982604980469,4.79228258132935,13.5489377975464,0.0,292.035278320312,12.6641836166382,2.07811546325684,40.4599990844727,19.3283672332764,0.709433674812317,183.0,7.62647819519043,17.6604595184326,0.382482409477234,11.9962491989136,0.362886160612106,26.0,28.5391025543213,3.93524742126465,14.9925518035889,0.0,0.0,0.0,1050.95739746094,3.95145201683044,9.7400484085083,3.0,893.610046386719,5.0,1.78814971446991,0.219309434294701,119.060920715332,614.150024414062,1.12474882602692,1.5,118.240936279297,0.251050800085068,0.0,2.29892826080322,0.0,198.517669677734,33.6617088317871,8.73847198486328,-0.249321788549423,8.0,0.644570469856262,395.965240478516,3.12012577056885,-0.0477571859955788,0.211075142025948,5.01655626296997,40.958122253418,298.614440917969,0.788416147232056,0.732448160648346,0.105498775839806,0.0,296.557830810547,2.33999991416931,1.46125411987305,21.9167957305908,0.25,0.400000005960464,0.23514024913311,106.675918579102,10.0833333333333,39.9097023010254,1.63779997825623,0.0,-39.6348419189453,3.39506172839506,12.6805372238159,2.0,1.0,40.46,2.49307479224377,-7.59198999404907,1.25735247135162,0.0,2.0,0.0,0.666666686534882,0.108915656805038
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,9.09090900421143,0.00465727504342794,3.11184834345113e-07,0.980956435203552,3.59999990463257,-0.0179443098604679,6.96172761917114,3.0,0.0,1.85140001773834,0.178614720702171,-0.0474402830004692,0.363202631473541,0.0,2.5294976234436,1.65096366405487,2.21453285217285,0.0,1.0,0.0240562614053488,3.35758996009827,5.85380077362061,-0.0189049802720547,2.0,0.100175812840462,0.0,0.0,11.3299999237061,0.0385360643267632,89.0,0.43682649731636,0.44450169801712,2.0,158.224227905273,0.444592177867889,-0.323234558105469,1.48099994659424,0.0,-150.52751159668,0.0,0.0680413842201233,-22.139627456665,0.5,0.175366476178169,0.503364324569702,2.391352891922,2.0,0.0,7.58844900131226,11.2094602584839,0.0,0.227597802877426,0.0,0.543928742408752,0.0,0.0909090909090909,0.534078419208527,0.517469644546509,52.0,0.0,146.084997177124,0.0508713684976101,0.523704528808594,0.0,44.0888,0.0,1.2824,0.993793487548828,0.550111472606659,2.5285177230835,0.0,1.65096366405487,0.232307806611061,0.0,214.050003051758,2.50549149513245,16.0168724060059,4.43320798873901,13.6289024353027,0.0,312.174865722656,12.6054878234863,1.89818668365479,86.1800003051758,17.4357643127441,0.653482377529144,148.0,5.65046167373657,16.6854667663574,0.307529658079147,11.9989995956421,0.317841172218323,18.0,20.1315517425537,2.90413928031921,13.2938442230225,0.0,0.0,0.0,692.737670898438,2.07536292076111,8.16389083862305,0.0,587.988159179688,6.0,1.25118947029114,0.152903541922569,65.4670181274414,319.478485107422,0.718813240528107,0.0,62.282413482666,0.456071257591248,0.0,0.0,0.0,30.4802799224854,18.1712112426758,6.1228551864624,-0.433885961771011,11.0,0.427555739879608,330.052581787109,0.0,-0.06381606310606,0.120613142848015,3.67611265182495,39.7883682250977,188.704513549805,2.1663840925612e-06,0.8998242020607,0.0325636155903339,0.0,179.525085449219,1.57000005245209,0.281375914812088,17.6487407684326,0.0,0.400000005960464,0.0322748608887196,34.7538681030273,9.09090909090909,54.8925323486328,-1.54639995098114,0.0,-52.2223167419434,3.6,5.66352319717407,4.0,1.0,97.86,2.21453287197232,-7.68087291717529,1.58755421638489,0.0,2.0,0.0,0.666666686534882,0.0961242616176605
+InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,14.4099721908569,-0.182741895318031,0.142491519451141,5.62645769119263,5.96982145309448,0.0960194766521454,11.0703802108765,8.0,0.0,3.22751998901367,0.302104383707047,-0.0200872048735619,0.202175959944725,0.0,4.29651832580566,7.8177809715271,3.99583768844604,0.0,3.0,0.0555555559694767,5.41310501098633,11.1876850128174,-0.0446663424372673,2.0,0.070384718477726,1.0,2.0,79.9912033081055,0.0984206944704056,310.0,1.26994800567627,1.31172931194305,2.0,313.020111083984,1.46287882328033,-0.228324994444847,1.17200005054474,0.0,-360.384185791016,0.0,0.16666667163372,-38.5122261047363,0.5,0.267258912324905,0.433350503444672,5.09766101837158,4.0,0.0,17.9776554107666,31.2118988037109,1.0,0.241499394178391,0.0,0.406765043735504,0.0,0.157894736842105,0.57708603143692,0.468313962221146,92.0,0.0,295.101994514465,0.0363446176052094,0.431838810443878,2.0,70.762,0.0,4.8419,1.97628879547119,0.502399921417236,2.23816466331482,0.20412415266037,1.32180213928223,0.348461717367172,0.0,423.059997558594,4.48547697067261,34.969856262207,7.25478029251099,41.8766670227051,0.0,490.511016845703,32.5745506286621,3.60697960853577,51.75,43.8001708984375,2.21104073524475,638.0,10.9784440994263,42.8070106506348,1.22949576377869,11.8500003814697,0.198216676712036,26.0,36.1203422546387,6.47629547119141,32.5658416748047,0.0,0.0,0.0,2084.94384765625,5.18718290328979,11.3192415237427,0.0,1904.14294433594,12.0,3.33471846580505,0.262347221374512,113.249061584473,1502.93249511719,2.04089665412903,0.0,130.385147094727,0.593234956264496,0.0,0.0,0.0,-98.390754699707,67.8957138061523,10.1188488006592,-0.68299925327301,16.0,1.48363316059113,607.489807128906,0.0,-0.0729882791638374,0.844115853309631,6.08481884002686,57.6894454956055,214.629348754883,1.57743525505066,0.929615259170532,0.369522958993912,0.0,247.105606079102,2.11999988555908,0.8663010597229,19.1772174835205,0.0294996798038483,0.454545468091965,0.0722591653466225,37.1384620666504,14.409972299169,165.164901733398,2.25780010223389,0.0,-190.156524658203,5.96982167352538,3.11038708686829,3.0,3.0,51.75,3.99583766909469,-20.3209552764893,1.51283645629883,0.0,3.0,0.0,0.833333313465118,0.29605770111084
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,19.0,0.0,,,16.0555553436279,0.0,,18.0,0.0,0.0,12.2837724685669,0.0,,0.0,0.0,0.0,14.222222328186,0.0,0.0,0.111111111938953,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,1640261632.0,0.0,0.0,0.0,,0.0,-0.212268576025963,6.24599981307983,0.0,,0.0,0.375,,0.0,0.0,,,0.0,0.0,47.8105545043945,,0.0,,0.0,,0.0,0.0,,,24.0,0.0,72.0659980773926,,,0.0,26.442,0.0,1.6866,0.0,,,0.0,0.0,0.0,0.0,1258.01000976562,3.1819806098938,119.902191162109,,115.686866760254,0.0,,18.0,2.25,0.0,18.0,0.0,125999996928.0,10.3923044204712,9.0,0.0,11.8500003814697,,43.0,55.3830337524414,6.0,0.0,0.0,0.0,0.0,701.635192871094,3.46410155296326,6.39361190795898,0.0,350.817596435547,18.0,2.0,,,0.0,1.15470051765442,0.0,,,0.0,0.0,0.0,,,,,6.0,0.666666686534882,,0.0,,0.0,1.54799616336823,,,,,0.0,0.0,,3.32999992370605,0.0,,0.0,0.999000012874603,0.0,,4.16666666666667,,,0.0,,2.22222222222222,,0.0,0.0,0.0,1.33333333333333,,,0.0,0.0,0.0,999.0009765625,0.0
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,14.9173555374146,-0.140425428748131,0.150526836514473,0.0,5.32525968551636,-0.1067750826478,14.239275932312,4.0,0.0,5.3557710647583,0.0939314141869545,0.132175609469414,0.195019170641899,0.0926977023482323,7.63768339157104,7.78182458877563,2.60302448272705,0.0,4.0,0.366508632898331,10.0710296630859,10.0454368591309,-0.0631379187107086,2.0,0.015805060043931,2.0,0.0,83.3276977539062,0.747251510620117,345.0,3.44332981109619,4.40237998962402,0.0,108.311195373535,5.40420722961426,-0.369983077049255,3.56800007820129,0.160557135939598,-139.464294433594,0.0,0.654243350028992,-8.44279003143311,0.0,1.39050257205963,0.456429958343506,6.33327579498291,2.0,0.0,32.2553825378418,51.8043251037598,0.0,0.240840494632721,0.0,0.81037849187851,0.0,0.181818181818182,0.582409143447876,1.04346430301666,112.0,0.0,248.195993423462,0.0291327703744173,0.71450537443161,0.0,80.666,0.0,4.2478,2.24775695800781,0.479258865118027,2.77693176269531,0.246399641036987,1.77103018760681,0.827156782150269,2.87443280220032,1924.02001953125,6.19156312942505,15.9959239959717,9.31895065307617,21.5489387512207,0.0,562.169006347656,23.3283672332764,5.05755996704102,,36.988826751709,3.20818495750427,819.0,13.1090250015259,34.0991134643555,1.68083155155182,11.8900003433228,0.287156075239182,46.0,50.6206169128418,7.8144884109497,23.9925518035889,0.0,0.0,0.333333343267441,2461.25610351562,7.06445741653442,10.4178600311279,5.0,2071.79272460938,4.0,5.44647932052612,0.0722443535923958,264.398803710938,1477.51232910156,3.76619219779968,1.08657336235046,340.446716308594,0.189621493220329,4.0,6.39328908920288,2.0,354.574432373047,121.510520935059,9.50502681732178,-0.244161531329155,6.0,2.85960912704468,735.48779296875,4.39169979095459,-0.0147808771580458,1.70617842674255,6.38370943069458,25.0833358764648,462.885620117188,2.14339327812195,0.984194934368134,0.676883399486542,2.0,596.023498535156,3.22000002861023,1.58112061023712,16.6405448913574,0.142258897423744,0.5,0.486932307481766,9.02780055999756,14.9173553719008,61.8670082092285,2.51659989356995,4.0,-79.6615600585938,5.32525951557093,0.588807284832001,2.0,4.0,18.46,2.60302457466919,-4.8224949836731,1.51809799671173,0.0,2.0,0.0,1.0,0.332660377025604
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,12.0,-0.155359894037247,0.11760538816452,0.436947584152222,5.61224508285522,0.0841490626335144,9.03310298919678,0.0,0.0,2.41421365737915,0.108664907515049,0.00510031124576926,0.198439300060272,0.0,1.19245004653931,0.0,5.32544374465942,0.0,5.0,0.0,1.2142448425293,0.0,-0.070487879216671,2.0,0.00301169231534004,0.0,0.0,69.2407989501953,0.0,122.0,2.79835605621338,2.04103374481201,0.0,192.854583740234,1.99655795097351,-0.308454602956772,1.54799997806549,0.0,-132.793182373047,0.0,0.0,-5.61913681030273,0.0,0.0,0.481082111597061,9.95907402038574,12.0,0.0,21.6384830474854,19.5423030853271,0.0,0.262966483831406,2.0,0.530462682247162,2.0,0.454545454545455,0.616489231586456,0.365258783102036,50.0,0.0,228.348003387451,0.0218357797712088,0.59846043586731,0.0,67.752,0.0,2.0608,1.13807117938995,0.3399997651577,1.7925226688385,0.0,0.333333343267441,0.471404522657394,0.0,397.059997558594,1.19245004653931,31.9750728607178,6.17823839187622,37.2309875488281,2.0,409.496215820312,24.8040046691895,0.799572467803955,121.26000213623,38.0489349365234,0.607122421264648,226.0,10.4639129638672,42.8407173156738,0.222222223877907,11.9935512542725,0.389582335948944,24.0,32.361515045166,5.64440631866455,18.3510818481445,0.0,0.0,0.0,1562.30541992188,5.23244476318359,13.5535764694214,0.0,1346.36462402344,0.0,4.20304012298584,0.156112372875214,89.4899978637695,912.896911621094,1.94427692890167,1.30139529705048,61.6198081970215,0.469537317752838,0.0,0.0,0.0,25.0240612030029,40.3404502868652,3.68373489379883,-0.323307633399963,3.0,1.28772461414337,282.817108154297,2.52982211112976,-0.0136807449162006,0.840137720108032,7.18313646316528,14.5878171920776,217.878646850586,1.06234157085419,0.996988296508789,0.224719107151031,0.0,150.023910522461,1.46000003814697,1.02779829502106,8.9686803817749,0.0,0.428571432828903,0.580584764480591,1.23700213432312,12.0,79.211784362793,3.15580010414124,0.0,-54.5425758361816,5.61224489795918,0.206534653902054,6.0,5.0,121.26,5.32544378698225,-2.3079662322998,1.43757104873657,0.0,6.0,0.0,0.75,0.177577093243599
+InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,14.0625,-0.314765930175781,0.0770994573831558,0.925866842269897,6.07438039779663,0.221973538398743,13.4634637832642,2.0,1.0,2.61187124252319,0.28332108259201,-0.104654677212238,0.187645524740219,0.0,4.71788215637207,0.5,3.76923084259033,0.0,3.0,0.020833333954215,4.89630651473999,5.60977554321289,-0.0337714366614819,3.0,0.165907070040703,1.0,0.0,67.7108001708984,0.0594887882471085,214.0,1.09283721446991,1.8691246509552,0.0,102.035469055176,1.56872057914734,-0.325537025928497,2.0460000038147,0.0,-135.483367919922,1.0,0.0555555559694767,-15.5961933135986,0.0,0.182469829916954,0.394065380096436,3.44325137138367,5.0,0.0,24.893726348877,37.906551361084,0.5,0.30144128203392,0.0,0.789235651493073,0.0,0.1875,0.492285817861557,1.04795229434967,76.0,1.0,204.143995285034,0.0434426963329315,0.956204056739807,0.0,66.8588,0.0,2.292,1.40864825248718,0.37561896443367,2.52635860443115,0.0,4.38093566894531,0.268245965242386,0.0,916.039978027344,4.26518583297729,15.9959230422974,9.89907932281494,18.268913269043,1.0,403.802001953125,17.8272018432617,2.198317527771,45.060001373291,24.8779563903809,1.79931449890137,450.0,10.4045896530151,25.4913864135742,0.863933205604553,11.99338722229,0.24507962167263,34.0,36.9262733459473,5.07540988922119,24.1590156555176,0.0,0.0,0.0,1394.52294921875,3.90834641456604,10.0559377670288,2.0,1395.05151367188,4.0,2.31221318244934,0.213337615132332,184.975723266602,1136.58337402344,1.83155691623688,2.03703689575195,245.61198425293,0.210764348506927,0.0,2.74640130996704,0.0,280.050170898438,77.3296127319336,10.1818056106567,-0.279854297637939,11.0,0.696482062339783,642.819213867188,7.68199014663696,-0.0322154797613621,0.450664043426514,4.72218370437622,36.6277198791504,382.085632324219,1.03802573680878,0.834092915058136,0.169980317354202,0.0,507.335845947266,2.33999991416931,0.677049815654755,21.0315265655518,0.0,0.444444447755814,0.120451420545578,80.3191146850586,14.0625,49.3975219726562,1.8555999994278,0.0,-65.5903549194336,6.07438016528926,5.13697814941406,4.0,3.0,45.06,3.76923076923077,-7.55044651031494,1.26197016239166,0.0,4.0,1.0,0.800000011920929,0.361986547708511
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,11.0769233703613,-0.0995837524533272,0.00194009824190289,2.04468727111816,4.48148155212402,0.0233176965266466,7.86280632019043,3.0,1.0,2.486496925354,,-0.0592423751950264,0.301241219043732,0.0,3.18600940704346,1.65096366405487,2.72108840942383,0.0,2.0,0.0240562614053488,3.51411080360413,6.83080291748047,0.036413986235857,3.0,0.308783143758774,0.0,0.0,14.3271999359131,0.0366753078997135,135.0,0.551549732685089,0.561210513114929,3.0,202.949188232422,0.494060397148132,,1.31900000572205,0.0,-249.891448974609,0.0,0.0680413842201233,-34.6584548950195,1.30139529705048,0.146608799695969,0.498778790235519,1.07391774654388,2.0,0.0,8.11324214935303,13.0971603393555,0.0,0.272614002227783,0.0,0.440168678760529,0.0,0.153846153846154,0.489421278238297,0.541979908943176,62.0,1.0,176.086996078491,0.0526090562343597,0.736303150653839,0.0,44.6934,0.0,0.0637000000000001,1.20511829853058,0.201588898897171,2.36860132217407,0.0,3.14734530448914,0.398974478244781,0.0,205.059997558594,3.05712747573853,,5.47895002365112,16.8178520202637,0.0,250.578872680664,15.1034860610962,1.92928433418274,97.4599990844727,21.5420475006104,1.22185516357422,246.0,6.42857313156128,21.4876613616943,0.868330419063568,,0.266094893217087,19.0,21.7287578582764,3.29319500923157,18.4560260772705,1.0,0.0,0.0,830.966979980469,2.33381581306458,,0.0,761.833862304688,5.0,1.4763765335083,0.237287178635597,57.8468132019043,480.485900878906,0.858450591564178,0.0,71.226806640625,0.559831321239471,0.0,0.0,0.0,-43.3799133300781,21.1579322814941,6.91386365890503,-0.68932056427002,13.0,0.466823786497116,446.369171142578,0.0,-0.095604658126831,0.211075484752655,,53.7302093505859,159.569274902344,0.0152546158060431,0.691216886043549,0.0781631097197533,0.0,196.477737426758,1.57000005245209,0.312949061393738,19.0717544555664,0.0,0.428571432828903,0.0496550165116787,111.939590454102,11.0769230769231,73.5728302001953,-1.03629994392395,0.0,-90.5902633666992,4.48148148148148,5.35012483596802,4.0,2.0,111.97,2.72108843537415,-12.5643301010132,1.18978893756866,0.0,3.0,0.0,0.75,0.273471415042877
+InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,15.3900003433228,-0.240159466862679,0.115587621927261,1.8495329618454,7.69526624679565,0.0162620153278112,12.6747713088989,3.0,0.0,2.16528463363647,0.12763512134552,0.082661084830761,0.355424255132675,0.079056940972805,3.51384210586548,9.37767028808594,4.5,0.0,6.0,0.0799579620361328,4.36996507644653,11.8114175796509,-0.103683397173882,3.0,0.0322406627237797,1.0,2.0,83.6129989624023,0.100718222558498,280.0,1.22619640827179,1.72813856601715,0.0,240.225982666016,1.8248518705368,-0.367441564798355,1.74500000476837,0.144337564706802,-356.570648193359,0.0,0.170103460550308,-28.8217849731445,0.0,0.234292045235634,0.315550267696381,4.38023042678833,6.0,3.0,25.0737266540527,46.6273803710938,0.0,0.146741092205048,0.0,0.620758533477783,0.0,0.3,0.45292067527771,0.921400189399719,92.0,0.0,283.072993278503,0.0360217019915581,0.765146315097809,2.0,77.579,1.0,4.1338,1.03125095367432,0.432058811187744,4.50492095947266,0.0,3.14734530448914,0.164266422390938,0.0,1102.05004882812,5.03637409210205,34.970157623291,6.70480346679688,35.9199523925781,1.0,613.015625,25.3985843658447,3.3944194316864,,35.6617698669434,2.46581244468689,721.0,12.2526407241821,35.6408004760742,1.52085471153259,11.9985179901123,0.247503951191902,37.0,44.0042724609375,7.06551456451416,42.4930610656738,1.0,0.0,0.0,1940.74572753906,5.35523653030396,10.8680448532104,4.0,1833.34228515625,6.0,3.65130186080933,0.0831072181463242,249.075500488281,1696.07177734375,2.66158413887024,0.0,369.706085205078,0.379241466522217,1.0,1.90865612030029,0.0,152.986083984375,103.553314208984,14.4534845352173,-0.562913179397583,6.0,1.52466058731079,940.220581054688,0.718608200550079,-0.0455005578696728,1.00441408157349,5.20728969573975,51.6393051147461,393.212066650391,1.46504664421082,0.967759311199188,0.518423974514008,1.0,583.649963378906,2.45000004768372,0.677426218986511,22.8175182342529,0.0,0.444444447755814,0.0786107331514359,20.4224624633789,15.39,152.16828918457,2.0929000377655,5.0,-225.865432739258,7.69526627218935,0.126875370740891,2.0,6.0,27.05,4.5,-18.2568168640137,1.20052969455719,0.0,3.0,0.0,0.800000011920929,0.386661142110825
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,3.0,-0.0112892696633935,5.85858084267699e-10,10.0668544769287,2.0,-0.00265132472850382,2.11860728263855,0.0,0.0,0.0,0.0834903791546822,0.0,0.332260519266129,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,14.7774000167847,0.0,6.0,0.0,0.0,0.0,103.902519226074,0.0,-0.193793177604675,1.54900002479553,0.0,-22.9562339782715,0.0,0.0,-13.0008029937744,0.0,0.0,0.575194656848907,1.00400400161743,3.0,2.0,3.69962096214294,0.99583351612091,0.0,0.250804603099823,0.0,0.532384932041168,0.0,0.0,0.635294735431671,0.117625184357166,6.0,0.0,59.4749984741211,0.030269717797637,0.720241606235504,1.0,16.05,0.0,1.3687,0.0,0.595999598503113,0.703929603099823,0.0,0.0,0.0,0.0,19.0100002288818,0.0,34.9693794250488,1.41467773914337,10.7127532958984,0.0,222.196670532227,3.95173740386963,0.0,0.0,2.95173740386963,0.0,4.0,2.41835045814514,0.0,0.0,11.998706817627,0.631549954414368,6.0,7.70037889480591,1.06290197372437,0.0,2.0,0.0,0.0,23.3460159301758,0.462910056114197,5.86817216873169,0.0,0.0,0.0,0.0,0.369666755199432,26.2845668792725,0.0,0.0,0.0,5.8073148727417,0.467615097761154,0.0,1.0,0.0,14.3916358947754,3.11444067955017,1.49445712566376,-0.103314928710461,2.0,0.0,49.092155456543,0.0,-0.0585103444755077,0.0,4.77382135391235,19.7266330718994,118.294151306152,1.24120325128985e-09,1.0,0.0,0.0,26.1359233856201,1.57000005245209,0.0,6.72583055496216,0.0,0.5,0.0,0.0,3.0,23.0867919921875,1.00199997425079,0.0,-5.10079860687256,2.0,49.3531455993652,0.0,0.0,0.0,0.0,-2.88873505592346,1.80648899078369,0.0,0.0,0.0,1.0,0.0278811901807785
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,9.55102062225342,0.000557311635930091,0.00272063375450671,1.37331008911133,4.02216053009033,-0.0162229556590319,7.75790214538574,7.0,0.0,1.88458144664764,,-0.0115078771486878,0.403350114822388,0.0,3.02254009246826,8.73702907562256,1.91999995708466,0.0,1.0,0.0518340393900871,4.2090048789978,10.127366065979,-0.00129119679331779,0.0,0.0,0.0,0.0,2.88579988479614,0.068462461233139,130.0,0.584611296653748,0.79638934135437,2.0,189.110382080078,0.87075275182724,,4.55900001525879,0.0,-121.408760070801,0.0,0.151374712586403,-16.0576038360596,0.5,0.24254684150219,0.544562220573425,0.00217155995778739,3.0,0.0,8.90844917297363,14.5813121795654,0.0,0.195446938276291,0.0,0.511662721633911,0.0,0.0714285714285714,0.546936571598053,0.328487187623978,66.0,0.0,166.114995956421,0.0321836248040199,0.87869268655777,0.0,52.77,0.0,3.2712,0.772165536880493,0.103709943592548,3.12915086746216,0.0,2.38110160827637,0.259679704904556,0.0,285.029998779297,3.81595873832703,,4.60764503479004,14.9089260101318,0.0,387.253631591797,15.2731170654297,3.07484126091003,34.1399993896484,20.7710227966309,1.70910620689392,226.0,6.80516195297241,20.8269233703613,1.1527236700058,,0.197343394160271,20.0,24.9715518951416,3.91012239456177,17.4911079406738,0.0,0.0,0.0,1100.84362792969,2.75538396835327,,0.0,1024.65747070312,8.0,1.96331775188446,0.208939373493195,76.7316970825195,652.684997558594,1.3675183057785,0.0,49.2617073059082,0.488337278366089,0.0,0.0,0.0,9.03287220001221,22.6435260772705,4.82642984390259,-0.313512235879898,13.0,0.900191307067871,248.616622924805,0.0,-0.04146533831954,0.399133712053299,,28.5208301544189,198.143264770508,0.0211064107716084,1.0,0.210860431194305,0.0,127.207855224609,2.23000001907349,0.257319629192352,12.4632263183594,0.0,0.5,0.0534484498202801,0.0,9.55102040816327,73.2336883544922,-0.0465999990701675,0.0,-47.015983581543,4.02216066481994,7.28928995132446,2.0,1.0,45.82,1.92,-6.21836519241333,1.1952086687088,0.0,0.0,0.0,1.0,0.0570435300469398
+InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,11.484375,-0.151150017976761,0.0338988453149796,3.13755011558533,5.91499996185303,0.0412155240774155,12.5810947418213,5.0,2.0,1.14638590812683,,0.0456386096775532,0.118720017373562,0.0707106813788414,1.91570425033569,5.69588470458984,3.81096410751343,0.0,3.0,0.067430354654789,1.96180355548859,5.75657844543457,-0.164017975330353,5.0,0.120794430375099,0.0,0.0,18.7709999084473,0.032022051513195,228.0,0.419836312532425,0.503469109535217,0.0,221.764007568359,0.357917159795761,,3.0,0.144337564706802,-290.300354003906,1.0,0.20412415266037,-24.2458915710449,0.0,0.131094351410866,0.500202119350433,0.266359210014343,4.0,0.0,15.4188632965088,21.107292175293,0.0,0.38553586602211,0.0,0.585485637187958,0.0,0.1875,0.576836228370667,0.76643043756485,72.0,1.0,212.192997932434,0.0473596975207329,0.912320673465729,0.0,59.6975,1.0,2.1957,0.696923434734344,0.42964830994606,1.49362778663635,0.0,1.19055080413818,0.0,0.0,415.059997558594,3.90320348739624,,10.660982131958,23.3421745300293,0.0,470.372497558594,21.3062553405762,2.43085741996765,,28.3607444763184,1.33397555351257,411.0,8.47770118713379,18.7186870574951,0.893950521945953,,0.256106972694397,24.0,29.94313621521,4.9884729385376,20.6632518768311,1.0,0.0,0.0,1223.16967773438,3.46341633796692,,1.0,915.996765136719,6.0,2.16759896278381,0.168443113565445,167.578872680664,806.70068359375,1.3986439704895,0.0,219.369247436523,0.41451433300972,0.0,0.0,0.0,91.4691772460938,40.4795303344727,13.5553865432739,-0.542620301246643,14.0,0.644287526607513,700.338500976562,0.0,-0.0453196614980698,0.269269406795502,,49.583194732666,313.233184814453,0.426484555006027,0.879205584526062,0.149924233555794,0.0,410.038146972656,1.78999996185303,0.301312297582626,25.3373050689697,0.0,0.444444447755814,0.0,64.6246795654297,11.484375,118.643119812012,0.516099989414215,1.0,-155.309860229492,5.915,2.61841535568237,5.0,3.0,98.64,3.8109640831758,-12.9714832305908,1.50668668746948,2.16745042800903,6.0,3.0,0.800000011920929,0.257276147603989
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,10.0833330154419,-3.46944695195361e-18,2.40425623854179e-10,1.15311717987061,3.3950617313385,-0.0946522802114487,5.77799701690674,0.0,0.0,3.64273452758789,0.167216703295708,-0.0473261401057243,0.49999326467514,0.0,4.97606754302979,0.0,1.5625,0.0,0.0,0.015625,7.01965713500977,0.0,3.46944695195361e-18,0.0,0.0,0.0,6.0,59.2529983520508,0.106302507221699,102.0,2.77899146080017,3.65978360176086,0.0,344.35205078125,4.78164720535278,-0.167001381516457,4.27799987792969,0.0,-259.503875732422,0.0,0.0370370373129845,-43.2506484985352,0.0,0.222222223877907,0.464894384145737,13.0725631713867,0.0,0.0,2.51999998092651,8.34631156921387,0.0,0.125005066394806,0.0,0.109324634075165,0.0,0.0,0.464897841215134,0.0823870971798897,60.0,0.0,284.783992767334,0.0137311834841967,0.375978887081146,6.0,56.502,0.0,5.607,1.15470051765442,0.429369688034058,2.8889594078064,0.0,9.1254653930664,0.666666686534882,0.0,12.0600004196167,2.87293410301208,34.9739570617676,2.88903737068176,58.2765197753906,0.0,386.619049072266,23.7104244232178,1.65868926048279,0.0,41.4208488464355,0.829344630241394,174.0,9.80336093902588,90.6973724365234,0.222222223877907,11.9985628128052,0.16666667163372,12.0,23.6399993896484,4.90168046951294,69.986946105957,0.0,0.0,0.0,1797.39135742188,4.15168046951294,11.3837738037109,0.0,1744.31628417969,6.0,4.0044116973877,0.16666667163372,16.3412227630615,845.620544433594,2.00220584869385,0.0,12.3147535324097,0.890675365924835,0.0,0.0,0.0,-302.085083007812,14.1243085861206,2.05245900154114,-0.671213388442993,6.0,1.00110292434692,291.356292724609,0.0,-0.111868895590305,0.45367643237114,7.47172689437866,48.559383392334,42.2669868469238,1.38917854997089e-09,1.0,0.120535716414452,0.0,31.8524227142334,1.46000003814697,0.85042005777359,5.30873727798462,0.0,0.200000002980232,0.482142865657806,0.0,10.0833333333333,133.133071899414,3.61560010910034,0.0,-100.329147338867,3.39506172839506,9.4499111175537,0.0,0.0,0.0,1.5625,-16.7215251922607,1.35916197299957,0.0,0.0,0.0,0.25,0.189304560422897
+InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,27.24609375,-1.18726825714111,0.152544870972633,0.248137295246124,12.4592590332031,0.988088190555573,18.9790210723877,5.0,2.0,4.76305818557739,0.373228877782822,-0.931849837303162,0.218764409422874,0.0,8.52832508087158,3.10826730728149,8.6982250213623,0.0,10.0,0.0422115363180637,10.9171991348267,9.16432857513428,0.804948806762695,9.0,0.262178599834442,3.0,0.0,95.3277969360352,0.0562153607606888,704.0,1.39180076122284,1.88547956943512,3.0,382.081909179688,1.98734414577484,-0.33505117893219,0.97000002861023,0.0,-1326.02587890625,1.0,0.151374712586403,-71.7614288330078,1.42381393909454,0.234116762876511,0.376583456993103,2.77222490310669,7.0,0.0,35.7324829101562,96.1058654785156,1.8318430185318,0.221518039703369,0.0,0.439839273691177,0.0,0.3125,0.493980437517166,1.5264744758606,154.0,1.0,456.244990348816,0.0461261831223965,0.777329981327057,4.0,93.167,1.0,3.0708,3.25765705108643,0.300132125616074,4.15193462371826,0.20412415266037,7.98217487335205,0.428855359554291,0.0,1006.15997314453,8.42908096313477,31.9720726013184,11.9319343566895,49.9971656799316,0.0,503.263092041016,47.0432205200195,5.84530067443848,154.190002441406,66.2425689697266,4.29439067840576,2872.0,15.658763885498,65.1478652954102,2.49477934837341,11.9974021911621,0.0964939370751381,43.0,49.543514251709,8.6140718460083,78.1131744384766,3.0,0.0,0.382096260786057,2839.3603515625,6.05782175064087,12.2582035064697,0.0,2918.36889648438,6.0,3.87954211235046,0.101156875491142,204.635833740234,2872.54711914062,2.63299870491028,0.0,710.1943359375,0.5601606965065,0.0,0.846259415149689,0.0,-82.0704498291016,258.512512207031,21.4602699279785,-1.94405341148376,24.0,1.57254135608673,2367.22412109375,1.32432758808136,-0.1052076369524,0.821957111358643,2.97610688209534,103.223793029785,300.011474609375,2.89515233039856,0.737821400165558,0.40568420290947,2.0,1041.19812011719,1.35000002384186,0.827982544898987,31.4623641967773,0.0361295826733112,0.5,0.120112083852291,178.830291748047,27.24609375,260.615539550781,1.66499996185303,0.0,-904.473510742188,12.4592592592593,1.93736660480499,11.0,10.0,157.68,8.69822485207101,-48.947998046875,1.17069602012634,2.38110160827637,11.0,1.0,1.0,1.45464694499969
+InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,25.6198348999023,-0.402275860309601,0.0555552244186401,10.2999382019043,10.5081214904785,-0.0640037804841995,44.1298065185547,9.0,0.0,6.26239585876465,0.432591557502747,0.162132665514946,0.33756884932518,0.407229274511337,7.57810211181641,12.9015808105469,6.53333330154419,0.0,8.0,0.549978196620941,9.41362380981445,18.8104515075684,-0.106892615556717,3.0,0.135788843035698,2.0,1.0,119.27449798584,0.551956474781036,802.0,2.65281128883362,2.64596772193909,1.0,654.335083007812,2.83434271812439,-0.31004136800766,4.05800008773804,0.496193736791611,-1533.79260253906,0.0,1.08287715911865,-72.3923873901367,0.0,1.33655846118927,0.529160022735596,15.3914985656738,7.0,3.0,30.2499332427979,501.137145996094,0.534522473812103,0.205156937241554,0.0,0.444539040327072,0.0,0.242424242424242,0.262726128101349,1.0420206785202,164.0,0.0,430.703988075256,0.04694639518857,0.466795206069946,4.0,108.156,0.0,6.54398,3.6721932888031,0.344980895519257,14.8968486785889,0.455341815948486,7.59643507003784,0.977823317050934,4.08664894104004,1774.07995605469,7.99652194976807,34.9688529968262,26.7813186645508,45.9022827148438,0.0,1018.04400634766,38.523738861084,6.24100828170776,59.3199996948242,59.7523536682129,4.09077978134155,2982.0,17.4452991485596,64.0767974853516,2.86434149742126,11.8500003814697,0.13219778239727,50.0,60.5060653686523,9.79046726226807,53.4645805358887,1.0,0.0,0.200000002980232,2785.6416015625,8.17801570892334,10.1149215698242,3.0,2722.4501953125,13.0,5.42592525482178,0.184516087174416,616.883666992188,2581.1298828125,3.28058481216431,0.5,1446.00476074219,0.555460929870605,1.0,2.62408518791199,3.0,-130.666412353516,1523.36706542969,65.1471786499023,-1.30202698707581,13.0,2.18721675872803,2761.296875,3.7276782989502,-0.0614534430205822,1.15254080295563,3.82022762298584,127.695419311523,523.668701171875,2.45164132118225,0.864211142063141,0.59084278345108,3.0,1227.50427246094,3.10999989509583,1.72739160060883,55.3030281066895,0.180165395140648,0.5,0.283230572938919,159.959762573242,25.6198347107438,770.809204101562,3.92319989204407,0.0,-1806.8134765625,10.5081216159933,1.89371597766876,4.0,8.0,59.32,6.11862643080125,-85.2785034179688,1.1368670463562,0.0,4.0,0.0,1.0,0.813556492328644
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,6.125,-0.0152897946536541,2.88106843937541e-10,0.956033229827881,2.51999998092651,-0.00233003846369684,4.65123271942139,4.0,0.0,0.81649661064148,0.120973698794842,-0.00136178592219949,0.442983776330948,0.0,0.760079681873322,3.30192732810974,1.79999995231628,0.0,0.0,0.0277777779847383,1.13807117938995,5.65685415267944,-0.0231314580887556,0.0,0.0,0.0,2.0,40.3881988525391,0.0629940778017044,58.0,0.436435788869858,0.344206035137177,0.0,200.04362487793,0.499412149190903,-0.178569987416267,1.97000002861023,0.0,-80.4048538208008,0.0,0.0833333358168602,-20.5733013153076,0.0,0.16666667163372,0.523681700229645,4.58302450180054,0.0,0.0,5.21282815933228,5.33816289901733,0.0,0.167762160301208,0.0,0.430092662572861,0.0,0.0,0.402495533227921,0.172869980335236,36.0,0.0,142.971996307373,0.0286518279463053,0.553946316242218,2.0,36.462,0.0,2.9934,0.577350258827209,0.324494361877441,2.06042075157166,0.0,0.333333343267441,0.0,0.0,88.0199966430664,1.4267463684082,34.9701538085938,2.59081220626831,23.4255065917969,0.0,351.010803222656,11.9034748077393,1.30473780632019,0.0,17.8069496154785,0.333333343267441,62.0,5.57718801498413,14.8069496154785,0.0,11.9985628128052,0.324440598487854,12.0,17.5871715545654,2.95526051521301,5.90347480773926,0.0,0.0,0.0,564.630737304688,2.30930733680725,8.44905281066895,0.0,375.508026123047,6.0,1.30749583244324,0.180951297283173,52.9911079406738,101.468994140625,0.681525647640228,0.0,21.2990646362305,0.569907307624817,0.0,0.0,0.0,-49.0764541625977,9.98939609527588,3.53015112876892,-0.229066610336304,6.0,0.59917026758194,141.084075927734,0.0,-0.0586115904152393,0.125988155603409,6.00330066680908,30.6304016113281,150.967178344727,1.34005206930965e-09,1.0,0.0,0.0,60.6792297363281,1.89999997615814,0.377964466810226,10.0571012496948,0.0,0.400000005960464,0.0,0.0,6.125,70.2174758911133,2.14079999923706,0.0,-28.222972869873,2.52,23.081485748291,0.0,0.0,0.0,1.8,-7.22145080566406,1.25067162513733,0.0,0.0,0.0,0.666666686534882,0.0509229935705662
+InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,13.0666666030884,-0.157512053847313,0.0633051320910454,2.21664023399353,5.36507940292358,-0.194338232278824,8.92735004425049,2.0,1.0,3.19981026649475,0.307406902313232,0.164240017533302,0.236092433333397,0.0,2.98479056358337,0.333333343267441,3.5,0.0,3.0,0.020833333954215,4.72616195678711,6.03235626220703,-0.00204457435756922,2.0,0.268435448408127,1.0,3.0,62.492000579834,0.0793735086917877,181.0,1.36522090435028,1.24924266338348,1.0,296.355072021484,1.73380899429321,-0.348562806844711,2.6949999332428,0.0,-398.864959716797,0.0,0.0555555559694767,-49.2206878662109,0.5,0.205950379371643,0.507627129554749,2.44296908378601,6.0,3.0,11.786449432373,17.9084053039551,0.666666686534882,0.275451838970184,0.0,0.358370959758759,0.0,0.2,0.530191600322723,0.482332319021225,72.0,1.0,262.454993247986,0.0334627963602543,0.91010445356369,3.0,57.2555,0.0,2.164,1.44280898571014,0.402426481246948,2.10767984390259,0.0,5.79836463928223,0.520220041275024,0.0,274.059997558594,3.03159093856812,34.9708557128906,6.25452327728271,40.4616661071777,0.0,337.894378662109,22.1835803985596,2.52105569839478,46.5299987792969,35.4774436950684,1.43489241600037,374.0,9.89744091033936,46.2324714660645,0.699505209922791,11.9962692260742,0.245290100574493,22.0,29.4535503387451,5.08912324905396,34.4479637145996,1.0,0.0,0.0,1391.07458496094,4.01665639877319,9.89486026763916,1.0,1304.79309082031,6.0,2.64384078979492,0.214238375425339,76.4521102905273,897.978942871094,1.41685914993286,0.0,102.897079467773,0.641629040241241,1.0,0.447213590145111,0.0,-130.830993652344,34.2858238220215,7.13869619369507,-0.863570034503937,7.0,1.00280737876892,621.644226074219,2.00414514541626,-0.106566160917282,0.445324182510376,4.02648639678955,64.6764526367188,165.524063110352,0.565147042274475,0.731564521789551,0.17229925096035,1.0,222.779235839844,1.78999996185303,0.720471560955048,15.4557666778564,0.0,0.5,0.167235270142555,123.984741210938,13.0666666666667,136.880218505859,1.56299996376038,0.0,-184.227401733398,5.36507936507936,1.45998692512512,2.0,3.0,49.36,3.5,-22.7340087890625,1.44024515151978,0.0,3.0,0.0,1.0,0.447163045406342
+InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,20.7270412445068,-0.395265847444534,0.0453579351305962,0.0532679483294487,9.97229957580566,-0.152308851480484,22.8519744873047,8.0,0.0,3.5709273815155,0.291034936904907,0.277015149593353,0.215239211916924,0.0,4.87999296188354,7.44107437133789,5.99728393554688,0.0,7.0,0.0662677958607674,6.86026287078857,17.6330165863037,-0.149510130286217,4.0,0.120995230972767,3.0,1.0,106.148002624512,0.094033494591713,710.0,1.03859579563141,1.22557258605957,1.0,272.520294189453,1.36988759040833,-0.332375556230545,2.60599994659424,0.0,-561.697021484375,0.0,0.219416096806526,-36.0720672607422,0.0,0.426455110311508,0.494931548833847,3.9338755607605,8.0,3.0,28.3505191802979,105.721488952637,0.825481832027435,0.304552137851715,0.0,0.621228933334351,0.0,0.25,0.573178946971893,1.28042733669281,132.0,0.0,355.671991348267,0.0335373803973198,0.74639230966568,1.0,97.787,0.0,4.4059,1.7057853937149,0.470438838005066,4.91864109039307,0.0,5.95735359191895,0.25,0.0,1375.06994628906,7.10737991333008,34.9688529968262,16.8968162536621,37.5306053161621,0.0,632.431213378906,32.9411239624023,5.91156578063965,,47.5494422912598,3.66904950141907,2011.0,15.0645732879639,47.8535308837891,2.8011519908905,11.9882946014404,0.161188200116158,43.0,52.3634796142578,8.46217250823975,39.8816719055176,3.0,0.0,0.608220219612122,2289.68432617188,5.86330652236938,9.15907955169678,3.0,2235.75927734375,12.0,3.6948127746582,0.141150578856468,321.584991455078,1836.17663574219,2.40124607086182,0.200000002980232,662.825256347656,0.378771066665649,1.0,2.49999976158142,0.0,174.444915771484,214.717849731445,17.3609409332275,-0.780692636966705,18.0,1.60073208808899,1482.94592285156,2.48815250396729,-0.0501359216868877,0.746604859828949,4.40750312805176,60.2017288208008,446.965209960938,1.0365184545517,0.879004776477814,0.442419350147247,1.0,921.248962402344,2.77999997138977,0.672832727432251,24.12965965271,0.0,0.470588237047195,0.0363085232675076,87.0543212890625,20.7270408163265,196.074417114258,1.98339998722076,1.0,-404.132873535156,9.97229916897507,1.07416701316833,6.0,7.0,70.54,5.9972838388411,-25.9533309936523,1.53854930400848,0.333333343267441,6.0,0.0,0.888888895511627,0.740772068500519
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,5.14285707473755,-0.00865923427045345,0.215404242277145,3.5938036441803,2.34375,-0.00447217142209411,4.47491884231567,0.0,0.0,0.40824830532074,0.055537972599268,-0.000343292398611084,0.360254675149918,0.0,0.433012694120407,6.08364343643188,1.5,0.0,0.0,0.102062076330185,0.40824830532074,3.04182171821594,-1.39431194838835e-05,1.0,0.0608139038085938,0.0,0.0,22.17799949646,0.0589255653321743,45.0,0.235702261328697,0.25,0.0,28.6974678039551,0.235702261328697,-0.327500313520432,1.26199996471405,0.0,-16.06471824646,0.0,0.102062076330185,-6.48121309280396,0.0,0.102062076330185,0.472832500934601,5.01894426345825,0.0,0.0,13.5516910552979,6.44553661346436,0.0,0.0682558119297028,0.0,0.904734671115875,0.0,0.0,0.49565315246582,0.506466567516327,30.0,0.0,86.072998046875,0.0394726358354092,0.322519570589066,0.0,31.8951,0.0,0.561,0.288675129413605,0.476029008626938,1.61211049556732,0.0,0.0,0.0,0.0,358.010009765625,1.30671286582947,14.003077507019,1.89889192581177,7.35998821258545,0.0,282.917816162109,7.16618537902832,0.901047587394714,26.0200004577637,8.33237075805664,0.20412415266037,42.0,4.69023466110229,5.33237028121948,0.0,11.8999996185303,0.58500200510025,20.0,20.3283081054688,3.14982986450195,1.16618525981903,0.0,0.0,0.0,374.345489501953,2.39809012413025,7.64375829696655,0.0,222.997207641602,0.0,1.64982986450195,0.211803749203682,82.0991287231445,36.6865196228027,1.13416683673859,0.0,45.958740234375,0.0952653363347054,6.0,0.0,3.0,243.842300415039,13.8712196350098,3.58189988136292,-0.0533291287720203,0.0,0.779039084911346,168.631317138672,0.0,-0.0215153116732836,0.117851130664349,5.47937107086182,18.3718414306641,272.539764404297,0.96391648054123,0.939186096191406,0.0,1.0,152.566589355469,2.00999999046326,0.16666667163372,11.8906278610229,0.0,0.25,0.0,18.3194122314453,5.14285714285714,8.64474582672119,-2.24029994010925,5.0,-4.8392915725708,2.34375,10.716893196106,0.0,0.0,27.64,1.5,-1.95238268375397,1.44451463222504,0.0,0.0,0.0,0.333333343267441,0.0269772820174694
+InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,12.0714282989502,-0.236037582159042,0.0714835822582245,0.478507041931152,4.67999982833862,0.0752434656023979,12.9287691116333,3.0,2.0,2.110426902771,0.431815057992935,0.0536388121545315,0.20309741795063,0.0,2.52277731895447,1.65096366405487,4.3878116607666,0.0,3.0,0.0240562614053488,3.0443069934845,5.85380077362061,-0.0475464202463627,4.0,0.0979931727051735,1.0,0.0,53.6848983764648,0.0499732792377472,170.0,0.610434114933014,0.623062372207642,2.0,381.707580566406,0.652079582214355,-0.302514046430588,-1.09800004959106,0.0,-531.658813476562,0.0,0.0680413842201233,-37.8690223693848,1.5,0.184195280075073,0.558083832263947,0.52301824092865,6.0,0.0,18.0040702819824,35.7213478088379,1.5,0.294064253568649,0.0,0.332323998212814,0.0,0.214285714285714,0.549859762191772,0.462875217199326,68.0,1.0,208.153997421265,0.0283116325736046,0.739277482032776,0.0,50.0405,1.0,1.4617,2.25170421600342,0.443001359701157,2.62579965591431,0.353553384542465,1.65096366405487,0.117851130664349,0.0,394.070007324219,2.77535319328308,31.9728298187256,9.37877464294434,23.9456043243408,0.0,515.673522949219,25.1114349365234,2.10221409797668,110.029998779297,27.7571105957031,1.44199883937836,323.0,7.84846973419189,20.8252925872803,0.472422391176224,11.9989995956421,0.217134490609169,24.0,27.2959308624268,4.43060493469238,17.8306789398193,0.0,0.200000002980232,0.0,1144.84313964844,3.26190948486328,9.33657169342041,1.0,945.917175292969,5.0,1.67259275913239,0.2974873483181,108.61548614502,681.85009765625,1.00856387615204,0.0,151.28434753418,0.667676031589508,0.0,1.04004192352295,0.0,-191.719345092773,71.4100570678711,9.25326442718506,-0.929967999458313,13.0,0.623534619808197,796.282653808594,1.65096366405487,-0.0662398114800453,0.313660830259323,5.70984888076782,54.0546646118164,189.988235473633,0.924194753170013,0.902006804943085,0.0884123668074608,0.0,264.623840332031,1.46000003814697,0.565622448921204,16.1856422424316,0.0263853166252375,0.5,0.0416666679084301,56.022289276123,12.0714285714286,218.220626831055,-0.723200023174286,0.0,-303.947113037109,4.68,2.9801344871521,5.0,3.0,112.86,4.38781163434903,-21.6495628356934,1.55094492435455,0.0,6.0,0.0,1.0,0.298336118459702
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,12.0714282989502,-0.398015141487122,0.0100062200799584,1.64001023769379,5.77777767181396,0.200271517038345,13.9447345733643,4.0,0.0,2.17851138114929,0.294023841619492,-0.0743746683001518,0.122177004814148,0.0,2.61734342575073,3.30192732810974,3.27272725105286,0.0,4.0,0.0277777779847383,2.65258955955505,8.59655952453613,0.0291616916656494,4.0,0.244037359952927,2.0,0.0,52.4924011230469,0.0277777779847383,184.0,0.50809121131897,0.528737425804138,2.0,158.626266479492,0.459544599056244,-0.346040546894073,0.523999989032745,0.0,-212.970092773438,0.0,0.0833333358168602,-28.7241802215576,0.142857149243355,0.096225045621395,0.43970388174057,1.07039713859558,4.0,0.0,16.6800708770752,22.5438919067383,1.06904494762421,0.400862574577332,0.0,0.643931984901428,0.0,0.285714285714286,0.547829389572144,0.864536881446838,64.0,0.0,184.105995178223,0.0435264483094215,0.765966534614563,0.0,49.121,0.0,1.2598,0.804737865924835,0.166670113801956,1.70372593402863,0.0,2.40685200691223,0.235702261328697,0.0,394.040008544922,2.94971776008606,15.9992876052856,12.1014747619629,17.0978755950928,0.0,336.777069091797,15.9925518035889,2.01174688339233,52.5999984741211,20.8773059844971,1.30858826637268,327.0,7.9423942565918,22.3209190368652,1.00191926956177,11.9962491989136,0.234716936945915,24.0,27.4759292602539,3.9543604850769,16.6567363739014,2.0,0.0,0.142857149243355,883.712585449219,2.56051349639893,8.45853328704834,0.0,839.52197265625,4.0,1.72709548473358,0.218195930123329,127.79808807373,574.790283203125,0.978095650672913,0.111111111938953,171.580474853516,0.356067985296249,0.0,1.78885436058044,0.0,128.241790771484,39.3654823303223,8.63848495483398,-0.478053450584412,12.0,0.57672393321991,598.116394042969,2.00788974761963,-0.0644770935177803,0.270205736160278,4.41722249984741,48.1149673461914,286.868041992188,0.139534071087837,0.755962610244751,0.146443098783493,0.0,385.146270751953,2.11999988555908,0.25,19.3907852172852,0.0,0.444444447755814,0.0277777779847383,108.717262268066,12.0714285714286,70.6670989990234,1.03460001945496,0.0,-94.876968383789,5.77777777777778,2.75400257110596,4.0,4.0,52.6,3.27272727272727,-12.796459197998,1.15420341491699,0.0,4.0,0.0,0.800000011920929,0.560497939586639
+InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,24.2711067199707,-0.371339350938797,0.0438557676970959,2.44013381004333,9.42768573760986,0.121464982628822,24.3093948364258,6.0,1.0,5.68117904663086,,-0.0368135124444962,0.152892336249352,0.0,8.07079792022705,4.52188587188721,7.038733959198,0.0,6.0,0.0481125228106976,10.8452682495117,14.4383792877197,-0.245803594589233,4.0,0.176242172718048,1.0,1.0,39.1697998046875,0.0817336365580559,588.0,1.48486232757568,1.75102126598358,4.0,433.833801269531,1.94033169746399,,4.98600006103516,0.0,-976.251953125,1.0,0.136082768440247,-67.9000549316406,2.19557762145996,0.276854544878006,0.0904575288295746,0.349281013011932,7.0,0.0,25.929069519043,97.3546295166016,0.812599003314972,0.352438926696777,0.0,0.440952748060226,0.0,0.206896551724138,0.532053709030151,0.992271721363068,146.0,1.0,428.686990737915,0.0347729660570621,0.828684985637665,4.0,95.8458,0.0,5.9275,4.51871728897095,0.306055933237076,3.71672010421753,0.642228543758392,6.48384094238281,0.838727176189423,1.50699305534363,765.130004882812,7.15690565109253,,19.5265674591064,51.7134284973145,0.0,639.255432128906,44.0287208557129,5.58405637741089,118.480003356934,62.6876525878906,3.66032886505127,2154.0,14.9818801879883,62.3683853149414,2.74849605560303,,0.152720645070076,38.0,46.8309288024902,8.51706409454346,63.2957305908203,1.0,0.0,0.0,2724.533203125,6.66270399093628,,1.0,2691.50561523438,10.0,3.72386336326599,0.185181498527527,265.547241210938,2528.32861328125,2.46102857589722,0.0,597.558410644531,0.559047222137451,0.0,0.792028784751892,0.0,-91.6440887451172,199.036529541016,20.9407119750977,-1.25801861286163,22.0,1.58153247833252,1746.27807617188,1.16361248493195,-0.0874974206089973,0.81821471452713,,94.8846893310547,342.189697265625,1.06610715389252,0.823757827281952,0.467776983976364,0.0,770.026184082031,1.67999994754791,1.25786304473877,26.9846382141113,0.0781292915344238,0.461538463830948,0.118116065859795,136.76806640625,24.2711058263971,336.665222167969,0.591000020503998,0.0,-757.594482421875,9.42768595041322,3.69691395759583,7.0,6.0,130.16,7.0387338608913,-52.6920356750488,0.928567111492157,0.0,5.0,1.0,0.857142865657806,0.753110826015472
+InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,22.6800003051758,-0.223544538021088,0.0569532699882984,0.136835739016533,11.4075002670288,-0.0238341130316257,26.0987148284912,13.0,0.0,3.74524021148682,0.106190234422684,0.0377779640257359,0.205383375287056,0.0,5.30019283294678,21.7277736663818,7.33506965637207,0.0,9.0,0.087630569934845,5.92872953414917,18.0246696472168,-0.0549494549632072,1.0,0.0435857474803925,3.0,0.0,126.307197570801,0.0693057775497437,814.0,1.82908844947815,2.1013240814209,0.0,238.640670776367,1.89715969562531,-0.375221908092499,3.38899993896484,0.0,-436.285430908203,0.0,0.268728733062744,-20.8719692230225,0.0,0.290612131357193,0.430151998996735,10.9322805404663,6.0,3.0,36.357795715332,139.779632568359,0.0,0.303247511386871,0.0,0.699399292469025,0.0,0.3,0.47305104136467,1.27864921092987,140.0,0.0,348.271990776062,0.0339055247604847,0.967467606067657,0.0,113.251,0.0,6.37200000000001,2.01131105422974,0.476964980363846,5.36024188995361,0.20412415266037,1.9222846031189,0.348461717367172,1.32402980327606,2608.03002929688,7.46414279937744,15.9969339370728,19.2520656585693,30.3234062194824,0.0,759.277465820312,31.9925518035889,5.6310772895813,27.6900005340576,42.988826751709,3.70964646339417,2492.0,16.8516178131104,42.6530113220215,2.59251117706299,11.8500003814697,0.20518159866333,56.0,65.0762023925781,9.69602966308594,36.6567344665527,0.0,0.0,0.400594353675842,2588.88305664062,7.39659214019775,10.6052083969116,6.0,2489.35864257812,16.0,4.55578422546387,0.0453237965703011,440.792419433594,2123.67895507812,2.99976396560669,0.595275402069092,805.861389160156,0.300600707530975,0.0,7.11540079116821,0.0,316.597930908203,319.269226074219,21.3687648773193,-0.549561440944672,13.0,1.84432637691498,1451.37854003906,2.53436899185181,-0.02629111148417,1.02273321151733,4.95053386688232,47.7888641357422,555.238586425781,1.48640716075897,0.95641428232193,0.603829324245453,0.0,1015.09313964844,3.88000011444092,1.36241543292999,26.9168949127197,0.176776692271233,0.5,0.201184466481209,34.6018218994141,22.68,189.451889038086,3.30640006065369,3.0,-346.357971191406,11.4075,0.455780446529388,3.0,9.0,27.69,7.33506944444444,-16.56982421875,1.3801680803299,0.0,3.0,0.0,1.0,0.433087289333344
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,10.0833330154419,0.000715754518751055,6.16791329122179e-09,1.01564395427704,3.80622839927673,-0.0212455000728369,6.8536901473999,2.0,0.0,2.66998910903931,,-0.033577099442482,0.311261504888535,0.0,2.97765898704529,0.5,2.25,0.0,1.0,0.020833333954215,4.23471641540527,5.11154460906982,-0.0715056657791138,1.0,0.0463188253343105,0.0,2.0,18.3390998840332,0.0685906410217285,110.0,0.94173264503479,1.09986865520477,2.0,257.523986816406,1.14176058769226,,1.84500002861023,0.0,-211.031295776367,0.0,0.0555555559694767,-32.9484596252441,0.5,0.198741674423218,0.436338067054749,0.479002416133881,2.0,0.0,5.80882787704468,10.0699825286865,0.0,0.26655387878418,0.0,0.295653730630875,0.0,0.0833333333333333,0.526468396186829,0.242277190089226,58.0,0.0,202.983995437622,0.0285355728119612,0.553967356681824,2.0,49.6964,0.0,3.007,1.16385459899902,0.312484353780746,2.13328981399536,0.0,3.53277564048767,0.438832193613052,0.0,124.059997558594,2.58578085899353,,4.72040033340454,29.6944217681885,0.0,348.686126708984,17.3427772521973,1.98182582855225,60.1599998474121,26.910343170166,1.08014357089996,188.0,7.26354789733887,31.6846027374268,0.420854866504669,,0.365066587924957,16.0,21.3911724090576,3.66602420806885,29.1615123748779,0.0,0.0,0.0,1009.60852050781,2.89460110664368,,0.0,904.378234863281,6.0,1.90005350112915,0.15909019112587,39.5226707458496,485.589569091797,1.15187275409698,0.0,32.3873519897461,0.704346299171448,0.0,0.0,0.0,-149.426681518555,16.9236736297607,3.81460452079773,-0.577185451984406,10.0,0.591205477714539,299.612976074219,0.0,-0.0901163592934608,0.284130305051804,,43.3816719055176,108.097297668457,4.22729655724652e-08,0.9536811709404,0.0723724663257599,0.0,88.5816955566406,1.46000003814697,0.511299014091492,10.4332132339478,0.0,0.333333343267441,0.106913715600967,16.9351482391357,10.0833333333333,94.15625,0.692099988460541,0.0,-77.1575317382812,3.80622837370242,6.18245649337769,3.0,1.0,71.84,2.25,-12.0466575622559,1.27529084682465,0.0,1.0,0.0,0.5,0.135993793606758
+InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,24.2711067199707,-0.779549896717072,0.0415667444467545,0.226077601313591,11.4075002670288,0.59689736366272,29.8617286682129,5.0,2.0,4.00450420379639,0.293409645557404,-0.703916966915131,0.274240076541901,0.0,7.04836750030518,4.39190816879272,7.65052080154419,0.0,9.0,0.0422115363180637,8.68505859375,9.80857467651367,0.746209442615509,9.0,0.225585252046585,3.0,0.0,99.480598449707,0.0517708286643028,633.0,1.22102105617523,1.68742859363556,3.0,256.397247314453,1.77934956550598,-0.361758947372437,-0.254999995231628,0.0,-753.063598632812,1.0,0.151374712586403,-53.7133331298828,1.31037068367004,0.251375645399094,0.132846280932426,0.080655999481678,8.0,0.0,37.4797248840332,202.842102050781,1.73205077648163,0.263144880533218,0.0,0.710899651050568,0.0,0.310344827586207,0.607019424438477,2.08798122406006,138.0,1.0,392.263993263245,0.0508949756622314,0.796739637851715,0.0,98.445,1.0,2.0263,2.64660596847534,0.198452576994896,8.18928241729736,0.25,5.03232908248901,0.164266422390938,0.0,1453.11999511719,7.49246788024902,31.9720726013184,20.4311904907227,40.9889869689941,0.0,686.812744140625,41.7160797119141,5.39859533309937,,52.1403656005859,3.64358472824097,2240.0,15.699312210083,55.3205757141113,2.25767683982849,11.9961776733398,0.113970197737217,46.0,53.0762748718262,8.61942958831787,61.4680061340332,3.0,0.0,0.360562384128571,2709.419921875,6.16586446762085,11.2917013168335,1.0,2685.04223632812,5.0,3.97224426269531,0.0998442396521568,559.162170410156,2642.88720703125,2.69823408126831,0.284218370914459,1642.3134765625,0.289100348949432,0.0,2.30076956748962,0.0,374.085235595703,440.386596679688,40.0317344665527,-0.849115788936615,15.0,1.69896376132965,2604.85180664062,3.53539276123047,-0.0605643913149834,0.9185471534729,4.7809944152832,98.851058959961,630.482482910156,1.24125480651855,0.774414718151093,0.492772251367569,0.0,1851.78820800781,1.89999997615814,0.840790271759033,45.1377258300781,0.0510949455201626,0.5,0.041490912437439,200.067001342773,24.2711058263971,227.393539428711,0.284000009298325,1.0,-667.876892089844,11.4075,1.2820680141449,11.0,9.0,157.68,7.65052059755546,-47.6372680664062,0.938318252563477,2.38110160827637,11.0,1.0,1.0,1.06620156764984
+InChI%3D1S%2FCClN%2Fc2-1-3,3.0,-0.0706582590937614,2.59173437208809e-17,72.2061004638672,2.0,0.00706765288487077,1.2915723323822,0.0,0.0,0.0,0.302242338657379,0.0,3.52017498483903e-10,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.613727569580078,0.0,1.0,12.7918996810913,0.0,6.0,0.0,0.0,0.0,147.279174804688,0.0,-0.235854759812355,0.426999986171722,0.0,-39.1491928100586,0.0,0.0,-17.2807483673096,0.0,0.0,0.666666209697723,0.38502025604248,3.0,0.0,1.08000004291534,5.87221216097333e-10,0.0,0.5,0.0,0.328979253768921,0.0,0.0,0.666666686534882,0.0874480232596397,6.0,0.0,61.4709987640381,0.0874480232596397,0.723318219184875,1.0,11.466,0.0,0.70628,0.0,1.62195454203789e+17,4.54656062798264e-10,0.0,0.0,0.0,0.0,2.01999998092651,0.0,34.9693794250488,1.2915723323822,11.0727415084839,0.0,84.7811126708984,4.11792278289795,0.0,23.7900009155273,3.44227266311646,0.0,4.0,2.08110690116882,0.0,0.0,11.999472618103,0.887264966964722,3.0,5.03999996185303,0.790553510189056,0.0,0.0,0.0,0.0,13.36851978302,0.253546267747879,4.73336553573608,0.0,0.0,0.0,0.0,1.0,15.8481769561768,0.0,0.0,0.0,4.21270227432251,0.671020746231079,0.0,0.0,0.0,-75.0730667114258,1.2915723323822,4.21270227432251,-0.17836819589138,2.0,0.0,58.3427429199219,0.0,-0.0787330642342567,0.0,3.54049777984619,36.4743003845215,72.2061004638672,3.34741233443918e-17,0.386272430419922,0.0,0.0,19.1935520172119,1.35000002384186,0.0,19.1935520172119,0.0,0.5,0.0,134.704162597656,3.0,32.325611114502,0.620500028133392,0.0,-8.59267139434814,2.0,55.452335357666,1.0,0.0,23.79,0.0,-3.79287004470825,1.62195454203789e+17,0.0,1.0,0.0,1.0,0.127181217074394
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,15.8790168762207,-0.179606214165688,0.148434638977051,0.388576179742813,7.51300716400146,0.00248445593751967,13.364444732666,4.0,0.0,2.58604741096497,0.181712776422501,0.0118476944044232,0.30597123503685,0.0298142395913601,3.69925904273987,14.3924131393433,4.26035499572754,0.0,3.0,0.0809346437454224,5.05335521697998,14.4207906723022,0.0358746461570263,3.0,0.225836679339409,0.0,0.0,36.8516998291016,0.144024193286896,346.0,2.27472257614136,3.15866279602051,0.0,207.168563842773,3.89306855201721,-0.239387154579163,2.89199995994568,0.144337564706802,-341.586578369141,0.0,0.268728733062744,-33.3668403625488,0.0,0.321817278862,0.470407724380493,2.66864895820618,2.0,0.0,38.5437278747559,52.3926086425781,0.0,0.159195601940155,0.0,0.635591745376587,0.0,0.130434782608696,0.439980894327164,1.04798531532288,108.0,0.0,288.267993927002,0.0444955490529537,0.713688850402832,2.0,74.0632,2.0,1.843,1.25089049339294,0.463931351900101,4.08913564682007,0.0,1.53261888027191,0.136082768440247,0.0,1261.06005859375,5.82879686355591,27.9769287109375,7.29156303405762,29.5519638061523,1.0,440.117126464844,29.3695545196533,4.62664175033569,,41.6260566711426,3.11371231079102,925.0,12.1555290222168,39.2444381713867,2.17678999900818,11.8999996185303,0.175474062561989,39.0,48.1962738037109,8.24893474578857,33.9027099609375,0.0,0.0,0.0,1803.46496582031,7.12454414367676,10.3167581558228,0.0,1728.79504394531,11.0,5.94784021377563,0.0865276306867599,205.423263549805,1592.57690429688,4.53839540481567,0.0,338.708892822266,0.364408224821091,1.0,0.0,0.0,154.169692993164,124.904815673828,14.3809614181519,-0.60084867477417,12.0,3.46967554092407,937.373413085938,0.0,-0.058692067861557,2.2895667552948,4.02684164047241,58.6628646850586,361.338256835938,1.98374652862549,0.77416330575943,1.40211200714111,1.0,595.786804199219,2.45000004768372,0.98254805803299,25.2960224151611,0.0,0.5,0.176776692271233,128.389694213867,15.8790170132325,117.776741027832,1.63359999656677,3.0,-194.194305419922,7.51300728407908,3.33861708641052,3.0,3.0,30.71,4.2603550295858,-18.9692783355713,1.3743200302124,0.5,3.0,0.0,1.0,0.326033592224121
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,24.638671875,-0.28435018658638,0.0647619068622589,0.217084020376205,9.86805534362793,-0.0436582155525684,25.3695373535156,9.0,0.0,6.02672100067139,0.270697295665741,0.150785148143768,0.152412489056587,0.407229274511337,8.49162292480469,12.5511426925659,5.88000011444092,0.0,8.0,1.22729647159576,12.0387439727783,16.7375469207764,-0.242783635854721,3.0,0.122155986726284,2.0,0.0,138.95979309082,2.62538146972656,736.0,13.1485500335693,14.1789312362671,1.0,408.649261474609,19.6157245635986,-0.310035556554794,6.21500015258789,0.440455734729767,-853.756713867188,0.0,1.27550840377808,-50.6662101745605,0.0,1.82885372638702,0.46733483672142,27.2818183898926,6.0,2.0,31.3809337615967,115.773315429688,0.534522473812103,0.337119191884995,0.0,0.461809366941452,0.0,0.125,0.550809919834137,0.964819610118866,34.0,0.0,96.0879974365234,0.024750804528594,0.801273822784424,0.0,36.533,0.0,2.3296,3.61310958862305,0.457100480794907,3.86663436889648,0.455341815948486,8.14021778106689,0.89193731546402,4.57377290725708,1731.07995605469,8.20736503601074,78.92138671875,19.8599243164062,205.715759277344,0.0,666.548828125,56.4373474121094,6.45544815063477,59.3199996948242,206.635040283203,3.700514793396,2661.0,22.5333557128906,207.410308837891,2.50380349159241,11.9988307952881,0.148322567343712,49.0,67.0950698852539,12.4864091873169,100.689826965332,1.0,0.0,0.200000002980232,4120.80810546875,15.6332731246948,16.5639305114746,3.0,3906.07202148438,11.0,9.6961727142334,0.127829790115356,266.251434326172,3631.95825195312,5.17225170135498,0.5,556.256774902344,0.538190603256226,2.0,2.15254831314087,0.0,-57.996452331543,267.309020996094,14.2698211669922,-1.12439656257629,13.0,4.03642845153809,1586.34619140625,3.86416602134705,-0.066727340221405,1.77733945846558,4.6139087677002,69.4595489501953,350.65283203125,1.6429797410965,0.877844035625458,0.699114620685577,4.0,732.589538574219,3.0,8.88493728637695,18.7933387756348,2.35346102714539,0.466666668653488,4.09521913528442,92.7532958984375,6.125,310.288238525391,5.22319984436035,0.0,-648.259216308594,3.11111111111111,2.28099155426025,0.0,1.0,0.0,1.8,-38.4709587097168,1.47524523735046,0.0,0.0,0.0,0.875,0.624286234378815
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,19.0476188659668,-0.286323249340057,0.218888908624649,0.585266768932343,9.90397834777832,-0.0641415268182755,14.1847829818726,3.0,0.0,2.78817558288574,0.276655465364456,0.222382694482803,0.268701791763306,0.0,4.64399576187134,7.29205322265625,5.28979587554932,0.0,9.0,0.0240562614053488,6.87403726577759,14.2187824249268,-0.224290192127228,4.0,0.0735518634319305,1.0,1.0,87.0075988769531,0.0447789765894413,296.0,1.15230226516724,1.76410114765167,2.0,172.065628051758,2.22228002548218,-0.314977467060089,2.40100002288818,0.0,-288.944763183594,0.0,0.0680413842201233,-24.818489074707,0.200000002980232,0.135508760809898,0.406872183084488,1.3149209022522,11.0,2.0,30.2825546264648,62.1052513122559,0.63245552778244,0.134306982159615,0.0,0.716909468173981,0.0,0.428571428571429,0.379988461732864,1.20388507843018,96.0,0.0,289.632992744446,0.0299017820507288,0.734768986701965,1.0,84.904,0.0,2.9463,1.10490465164185,0.333185106515884,3.81147646903992,0.0,4.25141477584839,0.252697080373764,0.0,1429.05004882812,5.21059322357178,34.9688529968262,7.26841449737549,31.3961486816406,1.0,563.105712890625,24.7786617279053,4.04826259613037,46.6100006103516,32.2727813720703,2.64796280860901,888.0,13.5734367370605,40.1422080993652,1.52387678623199,11.8900003433228,0.187507718801498,43.0,48.5154457092285,7.7458233833313,42.2249526977539,2.0,0.0,0.0,2049.28735351562,4.81777048110962,11.6478357315063,6.0,2320.94677734375,4.0,3.47140550613403,0.164692342281342,264.851226806641,2265.66381835938,2.40588784217834,0.381571412086487,444.756866455078,0.283090502023697,2.0,5.30713558197021,0.0,263.680114746094,162.306060791016,11.0467548370361,-0.475385576486588,9.0,1.60089433193207,1020.67980957031,3.52267241477966,-0.0408325530588627,0.910751640796661,4.66649532318115,42.9931335449219,435.745727539062,3.10489153862,0.926448166370392,0.45286962389946,0.0,731.735046386719,2.67000007629395,0.462558060884476,18.1746425628662,0.0,0.444444447755814,0.088229551911354,44.7056579589844,19.047619047619,104.583442687988,1.1467000246048,5.0,-175.623901367188,9.9039780521262,1.94376254081726,4.0,9.0,46.61,5.28979591836735,-15.0849599838257,1.12004578113556,0.0,4.0,0.0,0.800000011920929,0.542907118797302
+InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,14.4099721908569,-0.405461221933365,0.0433072112500668,1.30090522766113,6.96320009231567,0.360099762678146,17.4376430511475,3.0,2.0,2.09335231781006,0.2809077501297,-0.304866284132004,0.190283954143524,0.0360843911767006,3.1781849861145,3.76916909217834,3.99583768844604,0.0,5.0,0.0818603560328484,4.05087852478027,7.94180536270142,0.23638890683651,5.0,0.168391093611717,1.0,0.0,74.9352035522461,0.114694587886333,326.0,0.842056930065155,1.13996815681458,0.0,179.084442138672,1.31128811836243,-0.325772821903229,3.28500008583069,0.096225045621395,-305.173370361328,1.0,0.272165536880493,-27.2798690795898,0.0,0.415355086326599,0.439108401536942,0.836676061153412,5.0,3.0,25.4205188751221,56.9425354003906,0.5,0.32480663061142,1.0,0.7158163189888,0.0,0.263157894736842,0.545996963977814,1.21980488300323,88.0,1.0,250.21799659729,0.045982476323843,0.754496335983276,0.0,73.8415,2.0,3.2569,1.03025674819946,0.371004819869995,3.31810355186462,0.0,3.74492192268372,0.0833333358168602,0.0,990.059997558594,4.6585807800293,31.9720726013184,13.3643627166748,26.7566547393799,0.0,524.05615234375,24.3329582214355,3.6934642791748,46.3300018310547,33.6354637145996,2.60328769683838,676.0,11.2510347366333,30.5012989044189,1.99047183990479,11.8500003814697,0.191090866923332,35.0,40.2594795227051,6.81867361068726,26.6618537902832,0.0,0.0,0.0,1816.08374023438,5.03118896484375,10.9915037155151,2.0,1636.10144042969,6.0,3.67008090019226,0.164804816246033,284.262115478516,1359.87475585938,2.44198513031006,0.0833333358168602,484.404083251953,0.2841836810112,1.0,1.94455397129059,1.0,272.002563476562,107.867942810059,18.2603778839111,-0.484270393848419,8.0,1.7319929599762,1073.85961914062,1.78201687335968,-0.0432895980775356,1.05641639232635,4.54413080215454,56.2567100524902,451.086975097656,0.755175709724426,0.831608891487122,0.691300928592682,1.0,768.686218261719,2.11999988555908,0.453836262226105,28.9768409729004,0.0,0.5,0.020833333954215,106.115249633789,14.409972299169,112.853897094727,0.914699971675873,2.0,-192.311538696289,6.9632,3.48835444450378,5.0,5.0,95.8,3.99583766909469,-17.1909942626953,1.35611021518707,1.5,5.0,1.0,1.0,0.420452952384949
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,13.0666666030884,-0.191585466265678,0.0397021137177944,0.953132629394531,5.91499996185303,-0.0297609008848667,12.0273866653442,3.0,1.0,2.66405010223389,0.242324516177177,0.108924016356468,0.179359436035156,0.0,2.79942178726196,1.65096366405487,3.81096410751343,0.0,3.0,0.0240562614053488,3.42391967773438,6.4474196434021,-0.0737990215420723,2.0,0.11281418800354,1.0,2.0,63.7058982849121,0.0653127580881119,204.0,1.11230373382568,0.889656066894531,0.0,219.39030456543,0.936864912509918,-0.333910256624222,1.4210000038147,0.0,-284.091949462891,1.0,0.0680413842201233,-29.0582294464111,0.0,0.184195280075073,0.588553488254547,2.78889989852905,7.0,0.0,15.6680698394775,25.777271270752,0.333333343267441,0.335703819990158,0.0,0.541542172431946,0.0,0.2,0.567023634910583,0.701251447200775,70.0,1.0,239.016994476318,0.0362821705639362,0.746918797492981,2.0,60.9578,0.0,3.0321,1.14693319797516,0.444024622440338,2.1572253704071,0.0,2.40685200691223,0.333333343267441,0.0,415.059997558594,3.03359055519104,34.970157623291,9.39264869689941,32.6944198608398,1.0,424.5537109375,20.7858657836914,2.16881251335144,45.060001373291,30.4366092681885,1.33240854740143,394.0,9.74972629547119,38.1765632629395,0.785817086696625,11.9985370635986,0.257811635732651,25.0,30.6719303131104,4.80439043045044,22.3388557434082,0.0,0.0,0.0,1227.57019042969,3.50465774536133,9.74935722351074,0.0,1122.13122558594,6.0,2.42682385444641,0.187083840370178,124.013343811035,770.507629394531,1.11445260047913,0.333333343267441,160.586822509766,0.458457827568054,0.0,1.03570473194122,0.0,39.7591781616211,47.4800491333008,8.3086290359497,-0.593664228916168,11.0,0.699345469474792,619.668701171875,1.66633629798889,-0.0607227012515068,0.341015696525574,4.67842674255371,46.4206924438477,259.149475097656,0.477512657642365,0.88718581199646,0.161826550960541,0.0,335.576721191406,1.78999996185303,0.53787088394165,17.3624629974365,0.0,0.444444447755814,0.125400274991989,53.9860763549805,13.0666666666667,104.986991882324,1.66999995708466,0.0,-135.949310302734,5.915,3.92072558403015,4.0,3.0,45.06,3.8109640831758,-13.9055194854736,1.59960174560547,0.0,4.0,1.0,0.800000011920929,0.352709263563156
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,9.09090900421143,-0.0240425206720829,0.118195615708828,3.06762480735779,3.59999990463257,-0.0120851658284664,7.93987846374512,0.0,1.0,1.83847367763519,0.0834553688764572,-0.00141777843236923,0.2192312926054,0.0,2.72335362434387,1.65096366405487,2.21453285217285,0.0,1.0,0.0680413842201233,2.77096581459045,6.83080291748047,-8.63958412082866e-05,1.0,0.091212660074234,0.0,0.0,44.9238014221191,0.137754127383232,95.0,1.52066850662231,1.88056206703186,0.0,43.2081146240234,1.93211650848389,-0.417630910873413,3.21099996566772,0.0,-34.440242767334,1.0,0.0680413842201233,-10.1081914901733,0.0,0.175366476178169,0.482972472906113,0.430729687213898,3.0,3.0,21.8641395568848,15.7277717590332,0.0,0.246929809451103,0.0,0.885020911693573,0.0,0.0909090909090909,0.517729640007019,0.705430805683136,52.0,1.0,136.108996391296,0.0296824350953102,0.785869300365448,0.0,47.3498,0.0,2.4395,0.993793487548828,0.48044627904892,1.74066984653473,0.0,3.14734530448914,0.232307806611061,0.0,851.010009765625,2.6792049407959,15.9979438781738,5.26074981689453,11.7744693756104,0.0,341.514099121094,11.3320922851562,1.46274888515472,20.2299995422363,15.6641836166382,1.04373681545258,150.0,7.87793493270874,14.9962759017944,0.196418553590775,11.9962491989136,0.492011576890945,31.0,31.7378597259521,4.78990936279297,11.3283681869507,0.0,0.0,0.0,915.533935546875,4.39344358444214,9.46119403839111,3.0,795.748779296875,0.0,2.98719000816345,0.263627767562866,124.981643676758,469.149505615234,2.15188241004944,0.721124768257141,99.6201400756836,0.114979118108749,4.0,2.88884544372559,7.0,289.374755859375,32.2613334655762,4.19171953201294,-0.0916473418474197,0.0,1.3444105386734,299.534790039062,4.83966255187988,-0.0268984399735928,0.915320217609406,5.44846248626709,21.2625827789307,332.582885742188,0.938458800315857,0.908787369728088,0.174703046679497,4.0,265.094543457031,2.45000004768372,0.863500475883484,11.1543912887573,0.0,0.5,0.179115906357765,34.2768936157227,9.09090909090909,16.2372207641602,0.656300008296967,3.0,-12.9423332214355,3.6,11.1394853591919,1.0,1.0,20.23,2.21453287197232,-3.79856729507446,1.48114836215973,0.0,1.0,0.0,1.0,0.0752622708678246
+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%2C1-2H3,16.0555553436279,-0.443670034408569,0.143632218241692,0.436139136552811,6.96320009231567,0.329808801412582,12.4675903320312,1.0,0.0,3.35823965072632,0.299434274435043,-0.25175353884697,0.370763331651688,0.0,4.78171539306641,0.57235711812973,4.56599283218384,1.0,6.0,0.0161374304443598,6.22201204299927,3.48040437698364,0.0662044435739517,3.0,0.0403168834745884,3.0,3.0,79.4259033203125,0.0614824593067169,247.0,2.22813415527344,3.04332137107849,0.0,304.801391601562,3.2469265460968,-0.309416651725769,4.17500019073486,0.0,-461.002136230469,0.0,0.0555555559694767,-30.2546100616455,0.0,0.205950379371643,0.433793574571609,13.7522306442261,9.0,2.0,26.6932773590088,47.1057662963867,0.0,0.114203348755836,0.0,0.568698406219482,1.0,0.333333333333333,0.527293264865875,0.860137820243835,86.0,0.0,339.502995491028,0.0295580234378576,0.577355325222015,3.0,77.658,0.0,5.3687,1.80055010318756,0.458376675844193,4.62252521514893,0.176776692271233,3.30192732810974,0.284517794847488,0.0,535.090026855469,4.40707874298096,34.971061706543,6.05431747436523,55.5998229980469,0.0,678.209289550781,38.3745613098145,3.02868127822876,82.4800033569336,53.8121948242188,1.80924606323242,612.0,13.6315879821777,63.9124336242676,1.007479429245,11.9985370635986,0.203916251659393,29.0,39.7507247924805,8.70742702484131,60.8240852355957,2.0,0.0,1.5,1656.39868164062,7.02948188781738,9.89137744903564,4.0,1641.51721191406,3.0,4.97243309020996,0.197927236557007,284.023193359375,1381.26000976562,3.59452939033508,0.16666667163372,429.575805664062,0.431301563978195,0.0,1.83426427841187,0.0,97.0985412597656,109.689643859863,14.7620668411255,-0.652329564094543,11.0,1.83714950084686,1068.86267089844,1.24957597255707,-0.0428110286593437,1.00972270965576,5.01833963394165,51.1433029174805,401.899932861328,1.79074764251709,0.959683120250702,0.558323085308075,0.0,607.860534667969,1.46000003814697,1.41261446475983,20.888692855835,0.111803397536278,0.444444447755814,0.112873218953609,28.4919948577881,16.0555555555556,215.403533935547,3.70840001106262,2.0,-325.790832519531,6.9632,0.557501077651978,5.0,6.0,82.48,4.56599286563615,-21.3809719085693,1.41946351528168,0.0,5.0,0.0,0.800000011920929,0.571382164955139
+InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,19.3263893127441,-0.315618097782135,0.176306560635567,2.34816408157349,8.39273357391357,0.0860730707645416,14.7480478286743,8.0,1.0,3.6280472278595,0.437464028596878,0.00443347822874784,0.303962141275406,0.0,5.85896444320679,7.73910045623779,5.78566741943359,0.0,5.0,0.0555555559694767,8.01988983154297,13.9592924118042,-0.175160065293312,2.0,0.114264197647572,1.0,0.0,89.8522033691406,0.0515406094491482,419.0,0.927522778511047,1.21761894226074,0.0,306.738525390625,1.21314382553101,-0.344735622406006,3.55100011825562,0.0,-564.072326660156,1.0,0.16666667163372,-36.0036697387695,0.0,0.207630321383476,0.389436334371567,5.93701934814453,4.0,3.0,24.336311340332,65.94775390625,0.16666667163372,0.139798477292061,0.0,0.581507205963135,0.0,0.208333333333333,0.504294216632843,1.0693541765213,116.0,1.0,307.185991287231,0.0392987802624702,0.833581864833832,3.0,82.4758,0.0,5.1289,2.67215824127197,0.475813120603561,4.48284816741943,0.288675129413605,4.75006055831909,0.497890949249268,1.706374168396,1094.06005859375,6.11358737945557,19.0012588500977,7.66502237319946,29.4150581359863,0.0,649.209045410156,27.0740013122559,4.64497089385986,41.8199996948242,42.9639701843262,2.73689436912537,1252.0,12.6327209472656,38.8159103393555,1.78992223739624,11.9973917007446,0.187189534306526,39.0,44.9636878967285,6.98101139068604,42.4468231201172,1.0,0.0,0.0,1875.19946289062,5.14271450042725,9.71243476867676,3.0,1855.22973632812,10.0,2.89777374267578,0.226950168609619,312.403503417969,1701.35424804688,2.00633978843689,0.5,574.489807128906,0.418492764234543,1.0,2.34158778190613,0.0,119.483108520508,170.04084777832,21.1125087738037,-0.769581139087677,16.0,1.20643925666809,1347.86633300781,2.70870018005371,-0.049120906740427,0.56406170129776,3.78590226173401,64.8081130981445,426.221649169922,2.60017776489258,0.885735809803009,0.29854542016983,1.0,783.794067382812,2.67000007629395,0.706757128238678,28.8044414520264,0.0134987309575081,0.454545468091965,0.0661965683102608,83.751106262207,19.3263888888889,224.827133178711,2.43659996986389,0.0,-413.442565917969,8.39273356401384,5.64547157287598,3.0,5.0,41.82,5.78566732412886,-26.3892555236816,1.36954367160797,0.0,3.0,1.0,0.833333313465118,0.534758746623993
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,17.3553714752197,-0.269379913806915,0.087966337800026,4.37736988067627,8.0222225189209,0.21894645690918,14.6434555053711,7.0,2.0,3.00305604934692,0.326115548610687,-0.349236398935318,0.126079693436623,0.0,5.14320707321167,4.9417290687561,5.0,0.0,4.0,0.0518340393900871,6.05717945098877,12.8046846389771,0.270592927932739,4.0,0.296382039785385,0.0,1.0,80.7099990844727,0.075598880648613,408.0,0.82417219877243,0.906366407871246,1.0,329.90234375,0.894934296607971,-0.344065010547638,1.90699994564056,0.0,-587.309143066406,1.0,0.151374712586403,-48.443000793457,0.25,0.317625373601913,0.50113433599472,2.27557229995728,6.0,0.0,15.6028633117676,38.4519653320312,0.0,0.339465469121933,0.0,0.463403940200806,0.0,0.181818181818182,0.53326004743576,0.824975490570068,104.0,1.0,301.614992141724,0.0505886971950531,0.787036657333374,3.0,75.9945,1.0,4.1549,1.59969234466553,0.264161974191666,1.84624230861664,0.0,6.37222766876221,0.235702261328697,0.0,541.070007324219,5.85111379623413,34.9688529968262,11.5090818405151,33.9857559204102,0.0,432.58837890625,26.4442329406738,3.80189442634583,61.689998626709,39.0816497802734,2.36154246330261,1020.0,11.2339496612549,40.0517578125,1.27455353736877,11.8500003814697,0.193226426839828,30.0,37.7391357421875,6.13524007797241,39.5063323974609,1.0,0.0,0.0,1647.515625,4.40555047988892,8.91384029388428,0.0,1555.09802246094,11.0,2.74128437042236,0.183146074414253,175.160263061523,1260.04211425781,1.67415964603424,0.0,311.829315185547,0.536596059799194,0.0,0.0,0.0,-44.9989471435547,80.4663467407227,19.121826171875,-0.955275893211365,18.0,1.02911341190338,1094.5087890625,0.0,-0.0787939876317978,0.438368439674377,4.51713180541992,79.5452194213867,284.903411865234,1.28813111782074,0.703617930412292,0.189631953835487,0.0,507.19970703125,2.23000001907349,0.539568066596985,31.1022243499756,0.0,0.5,0.0397772379219532,182.217391967773,17.3553719008264,202.825866699219,1.50849997997284,0.0,-361.0810546875,8.02222222222222,5.22772550582886,4.0,4.0,61.69,5.0,-29.7830352783203,1.29855632781982,0.5,4.0,1.0,1.0,0.466754287481308
+InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,14.0625,-0.335463553667068,0.0847184211015701,0.372340828180313,6.07438039779663,0.381152480840683,12.8639507293701,0.0,2.0,1.77000296115875,0.152118429541588,-0.371913105249405,0.418043971061707,0.0,3.24501752853394,0.0,5.26446294784546,0.0,4.0,0.020833333954215,3.7614369392395,0.94494080543518,0.259397923946381,5.0,0.0686655789613724,0.0,0.0,67.3699035644531,0.0452491343021393,196.0,1.01815342903137,1.47036910057068,0.0,132.30290222168,1.46226322650909,-0.284390568733215,1.98599994182587,0.0,-213.960113525391,0.0,0.0680413842201233,-16.3543090820312,0.0,0.144337564706802,0.543373286724091,3.92634224891663,5.0,2.0,31.3837604522705,47.2297325134277,0.0,0.122928202152252,1.0,0.759397983551025,0.0,0.25,0.373298019170761,1.22809755802155,76.0,0.0,222.21199798584,0.0345090851187706,0.683838307857513,0.0,67.6434,4.0,1.6576,2.17303252220154,0.433213323354721,5.3776969909668,0.353553384542465,1.5,0.0,0.94494080543518,1281.06005859375,3.71286463737488,31.9720726013184,6.39644002914429,23.9276924133301,0.0,512.124755859375,21.0014228820801,2.59263896942139,,29.411584854126,1.95772755146027,452.0,11.5337657928467,24.499979019165,1.15188384056091,11.8900003433228,0.175758108496666,39.0,41.336238861084,6.87216854095459,28.7498378753662,0.0,0.0,0.0,1630.1513671875,5.66419172286987,10.9997568130493,5.0,1489.47106933594,0.0,2.72152900695801,0.0939654260873795,229.61994934082,1391.44189453125,1.92604613304138,1.99859499931335,371.341125488281,0.240602031350136,0.0,1.08712863922119,0.0,285.276947021484,97.5812225341797,10.4345474243164,-0.389101356267929,4.0,1.23251724243164,889.269775390625,3.76471042633057,-0.0297414474189281,0.858242869377136,5.30563831329346,35.3302574157715,417.579833984375,1.08981359004974,0.931334435939789,0.506593585014343,2.0,675.309692382812,1.89999997615814,1.55484712123871,18.9759502410889,0.25,0.375,0.0,37.7580184936523,14.0625,72.7510833740234,1.9815000295639,1.0,-117.652976989746,6.07438016528926,0.49694436788559,5.0,4.0,91.26,5.26446280991736,-8.99295234680176,1.34988462924957,4.0612621307373,5.0,1.0,0.600000023841858,0.328258574008942
+InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,18.0499992370605,-0.401711314916611,0.114643402397633,0.407291382551193,8.44444465637207,-0.046521820127964,20.4466915130615,3.0,0.0,3.47563576698303,0.279260575771332,0.33311465382576,0.257661581039429,0.0,5.68105602264404,2.31898379325867,4.4963264465332,0.0,7.0,0.0240562614053488,8.44493675231934,8.05601978302002,-0.333760142326355,5.0,0.105742178857327,2.0,0.0,79.3767013549805,0.0588708110153675,244.0,1.35819792747498,2.019127368927,2.0,160.761077880859,2.47780919075012,-0.374831587076187,0.82099997997284,0.0,-287.624053955078,0.0,0.0680413842201233,-24.8778476715088,0.200000002980232,0.175366476178169,0.436810165643692,0.750648975372314,12.0,3.0,30.6853466033936,110.04914855957,1.09204828739166,0.220771268010139,0.0,0.768430352210999,0.0,0.35,0.0505775548517704,1.37482941150665,94.0,0.0,258.167993545532,0.0365447476506233,0.499238878488541,0.0,76.756,0.0,1.8443,1.35748136043549,0.440471887588501,5.26832675933838,0.0,6.67872285842896,0.472972095012665,0.0,1301.05004882812,5.11328125,15.9979314804077,12.834285736084,23.4578647613525,1.0,620.814697265625,22.4911079406738,3.59598755836487,55.8400001525879,30.4872283935547,2.13680672645569,754.0,12.5967149734497,36.760066986084,1.07108044624329,11.8900003433228,0.209462150931358,41.0,44.7106513977051,6.38655233383179,38.1515693664551,2.0,0.0,0.16666667163372,1912.32104492188,4.63630247116089,11.2283430099487,4.0,2129.93041992188,4.0,3.14649605751038,0.156036093831062,370.342041015625,2010.90954589844,2.18896913528442,1.71250033378601,662.593688964844,0.231569647789001,1.0,4.37438154220581,0.0,372.701263427734,288.991180419922,17.6126003265381,-0.41431051492691,9.0,1.27129185199738,1242.06286621094,8.9466781616211,-0.0358355082571507,0.611510455608368,4.61805820465088,50.2480697631836,533.462341308594,2.34407806396484,0.894257843494415,0.249587744474411,1.0,954.438781738281,2.55999994277954,0.65088826417923,25.3702201843262,0.0,0.5,0.153112486004829,73.4086990356445,18.05,111.604095458984,0.866400003433228,1.0,-199.675354003906,8.44444444444444,2.95876121520996,5.0,7.0,55.84,4.49632653061224,-17.2707843780518,0.927859604358673,0.0,5.0,0.0,1.0,0.675135433673859
+InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,14.0625,-0.383918553590775,0.126372739672661,3.11899566650391,7.34999990463257,0.294630765914917,14.5848388671875,4.0,1.0,1.53058302402496,0.283323168754578,-0.179339334368706,0.278419643640518,0.0,1.89444768428802,4.32963848114014,5.77777767181396,0.0,4.0,0.0277777779847383,2.42195320129395,6.45510816574097,0.0879173949360847,4.0,0.174396604299545,1.0,0.0,66.2997970581055,0.0237628296017647,238.0,0.40736648440361,0.394677221775055,0.0,163.30810546875,0.419073104858398,-0.325512439012527,1.4099999666214,0.0,-245.348983764648,1.0,0.0833333358168602,-22.5233058929443,0.0,0.117851130664349,0.176157057285309,0.163296803832054,5.0,0.0,22.9341049194336,58.735595703125,0.5,0.196405723690987,0.0,0.76431143283844,0.0,0.25,0.513997375965118,1.14827752113342,72.0,1.0,206.139995574951,0.0501153655350208,0.62332147359848,0.0,64.8968,0.0,1.8306,1.10517168045044,0.400821387767792,4.06070566177368,0.0,1.19055080413818,0.0,0.0,721.049987792969,3.18331098556519,15.9959230422974,8.6810073852539,18.6289024353027,1.0,572.058898925781,18.1595726013184,2.54541063308716,57.4199981689453,23.237943649292,1.54065799713135,500.0,9.58385372161865,20.6575717926025,1.03473269939423,11.9934053421021,0.21660353243351,31.0,34.2658958435059,4.75847434997559,18.3806686401367,0.0,0.0,0.0,1031.74621582031,3.31377935409546,8.82687091827393,0.0,935.954772949219,6.0,1.65579080581665,0.18855020403862,366.951690673828,803.711669921875,0.96049278974533,0.512992799282074,551.296691894531,0.235688552260399,0.0,2.96148872375488,0.0,366.281707763672,138.292495727539,24.0607643127441,-0.354091078042984,13.0,0.639119148254395,1040.98815917969,1.81985867023468,-0.032505951821804,0.280723690986633,4.67467164993286,57.2481384277344,529.58984375,1.8431259393692,0.825603425502777,0.151393130421638,0.0,795.639099121094,2.11999988555908,0.44160071015358,34.7248344421387,0.0,0.5,0.0,120.839042663574,14.0625,113.155853271484,0.404100000858307,0.0,-170.001800537109,7.35,3.17067217826843,5.0,4.0,57.42,5.77777777777778,-15.606351852417,1.09097588062286,0.16666667163372,5.0,2.0,1.0,0.436180055141449
+InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,16.0555553436279,-0.453077703714371,0.0661411210894585,0.468087792396545,5.96982145309448,0.407260537147522,15.4317331314087,3.0,1.0,4.54256200790405,0.392335653305054,-0.195565566420555,0.186030834913254,0.0,5.17491149902344,1.65096366405487,4.26666688919067,1.0,5.0,0.0240562614053488,6.12032604217529,5.85380077362061,-0.0654670000076294,3.0,0.105129458010197,2.0,1.0,76.4582977294922,0.0491262935101986,248.0,2.02742528915405,2.00426173210144,1.0,147.540908813477,2.23486733436584,-0.296695500612259,2.49900007247925,0.0,-217.974456787109,0.0,0.0680413842201233,-21.2990036010742,0.0,0.150174587965012,0.498178273439407,5.05395364761353,7.0,0.0,34.1209335327148,47.8385620117188,1.0,0.310871034860611,0.0,0.71599680185318,0.0,0.277777777777778,0.674198150634766,1.05780160427094,90.0,0.0,272.56299495697,0.0315686911344528,0.782312333583832,1.0,74.4552,1.0,3.9902,2.83950853347778,0.45772522687912,2.87077832221985,0.465451836585999,1.65096366405487,0.550863802433014,1.31037068367004,1063.06005859375,3.7203311920166,34.9688529968262,11.540283203125,34.0465621948242,0.0,464.88916015625,30.0952663421631,2.9945707321167,57.3699989318848,40.2879829406738,1.77472567558289,622.0,12.2618455886841,40.314338684082,1.06855046749115,11.8900003433228,0.200762391090393,37.0,43.1050682067871,6.32492589950562,37.6660423278809,0.0,0.0,0.5,1537.60034179688,5.79555225372314,10.037389755249,3.0,1455.75073242188,5.0,3.19294619560242,0.265532582998276,193.236633300781,1159.6171875,1.76651644706726,1.89207994937897,285.484558105469,0.28400319814682,0.0,3.66545391082764,0.0,224.422546386719,97.0847473144531,8.51990985870361,-0.419581562280655,11.0,1.22604632377625,767.507019042969,3.71132397651672,-0.0409987010061741,0.592036783695221,3.64516091346741,37.6990776062012,371.963470458984,1.020672082901,0.894870519638062,0.33039590716362,0.0,549.532592773438,2.11999988555908,1.76937770843506,16.400074005127,0.272833198308945,0.444444447755814,0.288575828075409,54.6152153015137,16.0555555555556,76.6481475830078,2.24810004234314,0.0,-113.23868560791,5.96982167352538,1.88105261325836,4.0,5.0,57.37,4.26666666666667,-11.0649251937866,1.63010168075562,0.0,4.0,0.0,0.800000011920929,0.471000880002975
+InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,18.7810649871826,-0.133300393819809,0.0803414359688759,1.89126443862915,9.08734703063965,-0.0021117920987308,15.5125255584717,9.0,0.0,3.41798567771912,0.128456085920334,-0.0507647804915905,0.373056262731552,0.0559016987681389,5.31826782226562,25.4285526275635,5.01925945281982,0.0,6.0,0.099381260573864,6.4819278717041,12.8416290283203,0.0489035360515118,4.0,0.0746077820658684,0.0,1.0,105.415496826172,0.0869406387209892,456.0,1.75826609134674,2.29368257522583,0.0,231.160217285156,2.4710488319397,-0.289559066295624,2.70199990272522,0.144337564706802,-406.747497558594,0.0,0.287457466125488,-28.6596012115479,0.0,0.244320973753929,0.387899577617645,3.12936091423035,6.0,4.0,26.0173473358154,66.8493881225586,0.0,0.159951716661453,0.0,0.663467645645142,0.0,0.230769230769231,0.392280966043472,1.16743183135986,122.0,0.0,319.689992904663,0.0451651215553284,0.801717162132263,1.0,93.528,2.0,4.02588,1.45105040073395,0.398611158132553,5.78704500198364,0.102062076330185,0.685006737709045,0.216506347060204,1.14471423625946,1657.05004882812,6.69637727737427,34.9688529968262,8.47918224334717,33.1527061462402,1.0,635.641296386719,29.308837890625,5.12962818145752,,40.4543762207031,3.20806431770325,1341.0,14.2600069046021,39.2329559326172,2.2046582698822,11.8500003814697,0.164487555623055,45.0,54.0226516723633,8.49998664855957,36.9735794067383,0.0,0.365148365497589,0.0,2708.82958984375,6.5637903213501,12.5454902648926,1.0,2660.06323242188,10.0,4.73718118667603,0.081189252436161,313.034545898438,2493.31762695312,3.21455359458923,0.0,550.812866210938,0.336532354354858,2.0,0.0,0.0,224.568084716797,143.517059326172,21.3096199035645,-0.592159450054169,6.0,2.22136640548706,1208.64306640625,0.0,-0.0417238026857376,1.28171324729919,5.31536197662354,59.6830062866211,455.728302001953,1.24629867076874,0.925392210483551,0.766956984996796,0.0,801.895568847656,3.0,0.928746819496155,31.0234050750732,0.0625,0.454545468091965,0.100592233240604,51.2472305297852,18.7810650887574,158.781295776367,1.76900005340576,5.0,-279.390197753906,9.08734693877551,2.58214974403381,3.0,6.0,54.5,5.01925925925926,-19.6859512329102,1.17879176139832,0.5,4.0,0.0,0.833333313465118,0.294212251901627
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,20.3136005401611,-0.439231991767883,0.0653255730867386,0.0,8.58950614929199,-0.0518971160054207,20.735990524292,6.0,1.0,4.80073833465576,0.418230891227722,0.075936384499073,0.101385369896889,0.0,5.08550453186035,4.55375957489014,6.04640102386475,0.0,6.0,0.0464116781949997,7.05280017852783,12.6744508743286,-0.0255056992173195,3.0,0.239380717277527,2.0,1.0,85.4498977661133,0.0607335232198238,535.0,1.11066746711731,1.081822514534,1.0,364.356872558594,1.20987808704376,-0.334130376577377,2.6470000743866,0.0,-813.033508300781,0.0,0.151374712586403,-59.7960968017578,0.5,0.268025726079941,0.431668400764465,4.15303659439087,6.0,3.0,22.1642761230469,62.5801048278809,0.81649661064148,0.37496680021286,0.0,0.458483636379242,0.0,0.24,0.603836834430695,1.02306985855103,122.0,1.0,350.614990234375,0.0425085164606571,0.822894155979156,4.0,76.5485,0.0,3.0633,2.8900158405304,0.377286434173584,2.10232615470886,0.288675129413605,5.04042720794678,0.786566078662872,1.38199138641357,744.090026855469,5.52457904815674,34.9688529968262,17.27907371521,39.6767501831055,0.0,511.779296875,31.0220146179199,4.73503637313843,,50.8040962219238,2.91460776329041,1565.0,12.9284105300903,50.5209350585938,2.07380795478821,11.9884796142578,0.148889571428299,35.0,41.8937225341797,6.94492292404175,41.1273612976074,3.0,0.0,0.200000002980232,1837.49987792969,5.08771133422852,9.36573600769043,2.0,1791.27563476562,8.0,3.10441184043884,0.187391191720963,207.565216064453,1477.74194335938,1.81282818317413,0.0,463.165344238281,0.541516363620758,1.0,1.02598559856415,0.0,-55.8682174682617,132.523284912109,19.2445030212402,-1.20835089683533,14.0,1.19936168193817,1501.40148925781,1.61683428287506,-0.0888704732060432,0.543087422847748,3.57295894622803,88.3977661132812,308.488647460938,1.35459041595459,0.760619282722473,0.304241746664047,1.0,688.368041992188,2.11999988555908,0.733419120311737,28.6016654968262,0.0134987309575081,0.5,0.0871115773916245,161.066253662109,20.3136,245.155899047852,2.0378999710083,0.0,-547.045959472656,8.5895061728395,1.79784727096558,4.0,6.0,71.48,6.0464009518144,-40.2335395812988,1.4127916097641,0.0,5.0,0.0,1.0,0.851589143276215
+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%29,11.0769233703613,-0.0831747055053711,0.0323444120585918,3.05018401145935,5.02422142028809,-0.00109663745388389,10.2908020019531,3.0,1.0,1.94286894798279,0.144404903054237,-0.022501839324832,0.177807614207268,0.0,2.12706422805786,2.14426136016846,3.32409977912903,,2.0,0.0240562614053488,2.76955556869507,7.57937431335449,0.0105084888637066,2.0,0.097672164440155,,,58.6402015686035,0.0653127580881119,155.0,0.960093557834625,0.797893106937408,,227.197677612305,0.88656210899353,-0.348026484251022,2.10400009155273,0.0,-219.891647338867,1.0,0.0680413842201233,-31.8471431732178,0.0,0.184195280075073,0.478594452142715,2.88490223884583,5.0,3.0,11.9988632202148,18.1872882843018,0.0,0.342385977506638,,0.560789704322815,,0.153846153846154,0.566895723342896,0.542756319046021,60.0,,209.010994911194,0.0361063256859779,0.821322619915009,2.0,56.4768,0.0,3.9914,0.964203774929047,0.272554993629456,1.82978284358978,0.0,2.40685200691223,0.16666667163372,0.0,328.040008544922,2.60883259773254,34.9701538085938,8.12816905975342,29.559965133667,0.0,466.762298583984,17.5679378509521,2.00753474235535,32.5900001525879,26.1910629272461,1.16523063182831,262.0,8.60137176513672,32.6824417114258,0.663434386253357,11.9985370635986,0.359549582004547,22.0,28.1031360626221,4.60340785980225,18.1761169433594,1.0,0.0,0.0,1078.45239257812,3.29439663887024,9.72548866271973,1.0,948.019287109375,6.0,2.21659779548645,0.226403653621674,150.059280395508,621.462097167969,1.07499957084656,0.0,145.233795166016,0.439210265874863,1.0,1.14297616481781,1.0,62.8914527893066,33.4284934997559,9.6615343093872,-0.425086498260498,9.0,0.706988573074341,500.65234375,0.934275984764099,-0.0615657344460487,0.341370403766632,5.09210109710693,50.524471282959,290.089141845703,0.33284991979599,0.902327835559845,0.169737562537193,0.0,280.760681152344,2.00999999046326,0.472573101520538,18.6773262023926,0.0,0.5,0.107142858207226,50.5245246887207,11.0769230769231,117.5263671875,1.6985000371933,1.0,-113.747047424316,5.0242214532872,9.90165901184082,2.0,2.0,32.59,3.32409972299169,-16.4741077423096,1.31804513931274,0.0,2.0,1.0,1.0,0.186987280845642
+InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,25.2622222900391,-0.407630890607834,0.101721934974194,0.0,12.1427717208862,-0.061580378562212,24.5489482879639,8.0,0.0,4.7967700958252,0.436831027269363,0.0359046123921871,0.179268151521683,0.0,6.49916553497314,8.61584568023682,7.57119989395142,0.0,9.0,0.0555555559694767,8.71041011810303,15.8731393814087,0.20310840010643,2.0,0.0746303349733353,3.0,0.0,107.731903076172,0.0613085217773914,668.0,1.31620895862579,1.49905526638031,1.0,305.932830810547,1.612144947052,-0.31399068236351,3.72699999809265,0.0,-704.2265625,0.0,0.16666667163372,-42.0227127075195,0.0,0.196817278862,0.414051294326782,7.49719142913818,8.0,2.0,31.0859336853027,132.746002197266,0.825481832027435,0.289257436990738,0.0,0.595069408416748,0.0,0.3,0.577006459236145,1.3697897195816,142.0,0.0,389.223989486694,0.0330355167388916,0.851673781871796,3.0,100.448,0.0,4.1697,2.58726644515991,0.327529609203339,4.40084457397461,0.288675129413605,5.81609010696411,0.770685791969299,1.36134612560272,1589.08996582031,7.18378400802612,19.0012626647949,17.650936126709,37.3239860534668,0.0,699.134521484375,34.8451194763184,5.76849460601807,69.4800033569336,50.6835289001465,3.61281490325928,2512.0,15.9872226715088,52.4173965454102,2.32803773880005,11.9973793029785,0.136350870132446,48.0,54.9480667114258,8.39499950408936,53.022144317627,1.0,0.0,0.57235711812973,2355.9296875,5.7998948097229,10.4196319580078,3.0,2468.00170898438,10.0,3.86300849914551,0.181009367108345,339.671081542969,2231.24951171875,2.43346571922302,0.355689316987991,781.888610839844,0.404930621385574,0.0,3.95035934448242,0.0,143.653472900391,351.272430419922,18.8569755554199,-0.932109475135803,12.0,1.55989801883698,1739.12902832031,4.21094274520874,-0.0556209720671177,0.764832019805908,3.60817074775696,66.9816741943359,449.586334228516,2.49716639518738,0.925369679927826,0.381192266941071,0.0,1034.90246582031,2.67000007629395,0.684409618377686,24.9589653015137,0.0134987309575081,0.5,0.127899244427681,56.384651184082,25.2622222222222,231.138122558594,2.73810005187988,1.0,-532.056701660156,12.1427721594289,0.625181972980499,6.0,9.0,69.48,7.5712,-31.7489643096924,1.31858730316162,0.16666667163372,6.0,2.0,1.0,0.818706035614014
+InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,13.0666666030884,-0.200005933642387,0.106823392212391,1.33049726486206,6.55401659011841,0.186295419931412,14.0935850143433,0.0,2.0,1.81854486465454,0.150239497423172,-0.198853492736816,0.131485715508461,0.0,3.08989310264587,2.02732348442078,3.81096410751343,0.0,4.0,0.0240562614053488,3.77645373344421,5.19102096557617,0.0895030573010445,4.0,0.121280997991562,0.0,0.0,55.0186004638672,0.0625831782817841,207.0,0.963741898536682,1.29813599586487,0.0,96.6253280639648,1.38711190223694,-0.400744020938873,2.58200001716614,0.0,-140.238571166992,0.0,0.0555555559694767,-20.164909362793,0.0,0.189678534865379,0.443312138319016,1.54604351520538,4.0,4.0,27.7837600708008,38.8446350097656,0.0,0.321268171072006,0.0,0.821046710014343,0.0,0.266666666666667,0.447112023830414,1.19163811206818,68.0,1.0,190.140995979309,0.0333628915250301,0.843063175678253,0.0,59.7055,2.0,1.6869,0.811611413955688,0.385458439588547,1.85310506820679,0.0,3.53277564048767,0.19245009124279,0.0,1234.0400390625,3.71103000640869,15.9979457855225,10.7349557876587,16.8544330596924,0.0,474.461883544922,16.3292026519775,2.44783616065979,,21.6302623748779,1.82431471347809,390.0,9.95490550994873,22.3257579803467,0.743387579917908,11.9962329864502,0.259942978620529,38.0,38.7982406616211,5.9418625831604,20.9344120025635,0.0,0.0,0.0,1234.15881347656,4.15121936798096,9.86914920806885,5.0,1230.81616210938,0.0,2.90400981903076,0.145979359745979,239.370422363281,967.309692382812,1.98200595378876,0.421716332435608,347.413726806641,0.178953289985657,4.0,3.18555998802185,2.0,346.696563720703,82.8876266479492,9.72671699523926,-0.259726464748383,4.0,1.24642074108124,783.660278320312,3.28384494781494,-0.037346076220274,0.787663698196411,5.20491313934326,38.1791114807129,443.321899414062,1.50552463531494,0.878718972206116,0.294696837663651,3.0,643.421691894531,2.23000001907349,0.433186739683151,18.0142002105713,0.0,0.5,0.098470412194729,65.4853363037109,13.0666666666667,52.1725769042969,-1.24339997768402,4.0,-75.7214279174805,6.55401662049861,8.06913948059082,3.0,4.0,61.27,3.8109640831758,-10.8879871368408,1.27588260173798,1.5,3.0,1.0,1.0,0.266136974096298
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,19.0,-0.470932185649872,0.0876328572630882,0.0306761618703604,9.83364868164062,0.397346585988998,15.4900369644165,0.0,0.0,2.87132024765015,0.220429271459579,-0.366467952728271,0.308690875768661,0.0,4.62132024765015,1.89464569091797,8.0,2.0,12.0,0.0,3.32582521438599,0.0,0.186016753315926,4.0,0.0647439882159233,4.0,0.0,95.0817031860352,0.0,282.0,6.58407163619995,11.3550128936768,0.0,85.804557800293,11.9540205001831,-0.322603464126587,4.97800016403198,0.0,-135.139953613281,0.0,0.0,-13.9897880554199,0.0,0.0,0.500598967075348,17.085823059082,19.0,2.0,44.3945541381836,63.8970031738281,0.0,0.202757209539413,2.0,0.855127334594727,2.0,0.666666666666667,0.486250281333923,1.34680330753326,82.0,0.0,362.311002731323,0.0286468546837568,0.808009207248688,0.0,95.575,0.0,6.3065,1.85355341434479,0.376764088869095,4.78163290023804,0.353553384542465,0.0,0.0,0.0,1258.09997558594,4.10615539550781,31.9750823974609,9.35096836090088,57.9097175598145,0.0,553.929382324219,55.9487342834473,1.78033006191254,171.320007324219,74.1847991943359,1.29549515247345,792.0,16.7507877349854,61.4398422241211,0.603553414344788,11.8900003433228,0.20419605076313,41.0,52.5774459838867,14.4787397384644,67.8181686401367,0.0,0.0,1.44224953651428,1821.19775390625,15.9270429611206,12.2822151184082,8.0,1820.50048828125,0.0,13.5658483505249,0.139213547110558,299.970520019531,1649.79467773438,13.7110996246338,0.711378633975983,472.445770263672,0.144872680306435,0.0,4.36259603500366,0.0,420.666534423828,140.081939697266,10.0490436553955,-0.228170707821846,4.0,11.2262506484985,932.818786621094,0.0,-0.0236204005777836,12.0262660980225,5.30952310562134,30.9566230773926,506.471099853516,1.35743618011475,0.935256004333496,6.70454072952271,0.0,797.678833007812,1.35000002384186,4.38178062438965,16.9668350219727,0.670820415019989,0.5,0.0,38.3462867736816,19.0,50.819953918457,4.13350009918213,5.0,-80.0401077270508,9.8336483931947,2.95415806770325,8.0,12.0,171.32,8.0,-8.28581142425537,1.36361336708069,0.0,8.0,0.0,1.0,0.595385253429413
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,19.0476188659668,-0.286323249340057,0.218888908624649,0.585266768932343,9.90397834777832,-0.0641415268182755,14.1847829818726,3.0,0.0,2.78817558288574,0.276655465364456,0.222382694482803,0.268701791763306,0.0,4.64399576187134,7.29205322265625,5.28979587554932,0.0,9.0,0.0240562614053488,6.87403726577759,14.2187824249268,-0.224290192127228,4.0,0.0735518634319305,1.0,1.0,87.0075988769531,0.0447789765894413,296.0,1.15230226516724,1.76410114765167,2.0,172.065628051758,2.22228002548218,-0.314977467060089,2.40100002288818,0.0,-288.944763183594,0.0,0.0680413842201233,-24.818489074707,0.200000002980232,0.135508760809898,0.406872183084488,1.3149209022522,11.0,2.0,30.2825546264648,62.1052513122559,0.63245552778244,0.134306982159615,0.0,0.716909468173981,0.0,0.4,0.379988461732864,1.20388507843018,70.0,0.0,288.541995048523,0.0299017820507288,0.734768986701965,3.0,74.55,0.0,4.8439,1.10490465164185,0.333185106515884,3.81147646903992,0.0,4.25141477584839,0.252697080373764,0.0,1429.05004882812,5.21059322357178,34.9688529968262,7.26841449737549,31.3961486816406,1.0,563.105712890625,24.7786617279053,4.04826259613037,46.6100006103516,32.2727813720703,2.64796280860901,888.0,13.5734367370605,40.1422080993652,1.52387678623199,11.8900003433228,0.187507718801498,43.0,48.5154457092285,7.7458233833313,42.2249526977539,2.0,0.0,0.0,2049.28735351562,4.81777048110962,11.6478357315063,6.0,2320.94677734375,4.0,3.47140550613403,0.164692342281342,264.851226806641,2265.66381835938,2.40588784217834,0.381571412086487,444.756866455078,0.283090502023697,2.0,5.30713558197021,0.0,263.680114746094,162.306060791016,11.0467548370361,-0.475385576486588,9.0,1.60089433193207,1020.67980957031,3.52267241477966,-0.0408325530588627,0.910751640796661,4.66649532318115,42.9931335449219,435.745727539062,3.10489153862,0.926448166370392,0.45286962389946,0.0,731.735046386719,2.67000007629395,0.462558060884476,18.1746425628662,0.0,0.444444447755814,0.088229551911354,44.7056579589844,16.0,104.583442687988,1.1467000246048,5.0,-175.623901367188,7.35,1.94376254081726,3.0,6.0,45.61,5.77777777777778,-15.0849599838257,1.12004578113556,0.0,3.0,0.0,0.800000011920929,0.542907118797302
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,14.9173555374146,-0.0579583048820496,0.00542891724035144,1.0823882818222,6.84000015258789,-0.0761639997363091,19.0889549255371,8.0,0.0,2.88035488128662,0.206400826573372,-0.050009161233902,0.107483007013798,0.0,4.62608289718628,6.70422315597534,3.44250011444092,0.0,2.0,0.0655555576086044,6.07457494735718,12.4174356460571,0.0303353201597929,4.0,0.0167483519762754,0.0,2.0,86.3010025024414,0.100771859288216,372.0,1.19823515415192,1.44020092487335,0.0,316.561614990234,1.44028222560883,-0.176254794001579,4.48199987411499,0.0,-371.818572998047,0.0,0.25,-31.9073009490967,0.0,0.359116762876511,0.443157076835632,4.83911991119385,0.0,0.0,12.2256555557251,36.7107734680176,0.0,0.415316045284271,0.0,0.424612194299698,0.0,0.0909090909090909,0.616986513137817,0.498729795217514,104.0,0.0,295.087993621826,0.0292244404554367,0.798082768917084,2.0,78.514,0.0,3.9074,1.07690334320068,0.160784438252449,2.05173826217651,0.0,5.29643678665161,0.328532844781876,0.0,520.059997558594,6.09181356430054,34.970157623291,16.9335842132568,36.8654594421387,0.0,540.956420898438,27.2881927490234,4.80068922042847,,39.8564071655273,2.78136515617371,852.0,11.675443649292,45.4246215820312,2.08330392837524,11.9985179901123,0.110368110239506,28.0,38.7343444824219,6.58302116394043,42.3315277099609,2.0,0.0,0.0,2093.9970703125,4.8213062286377,10.106162071228,0.0,2063.58349609375,10.0,3.36758232116699,0.17470882833004,128.525009155273,1622.25720214844,2.1705105304718,0.0,150.959503173828,0.57538777589798,0.0,0.0,0.0,-82.9523468017578,59.4002571105957,8.84588718414307,-0.67582380771637,18.0,1.30794787406921,646.205200195312,0.0,-0.0579952597618103,0.587034225463867,6.6029167175293,47.9857368469238,233.609252929688,0.103632345795631,0.983251631259918,0.321749895811081,0.0,274.386596679688,2.33999991416931,0.571664392948151,16.0784358978271,0.0,0.454545468091965,0.123358629643917,9.2144546508789,14.9173553719008,174.162963867188,2.19980001449585,0.0,-204.563751220703,6.84,6.63875532150269,4.0,2.0,51.56,3.4425,-17.5544681549072,1.22092807292938,3.30192732810974,4.0,0.0,0.833333313465118,0.205220639705658
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,21.043478012085,-0.0953986644744873,0.16049712896347,0.294590920209885,7.92000007629395,-0.0313447676599026,13.1371631622314,2.0,0.0,5.45274448394775,,0.0448005571961403,0.193592801690102,0.0,7.7232494354248,0.5,4.9886622428894,0.0,6.0,0.020833333954215,11.4156951904297,5.60793161392212,-0.0466497465968132,4.0,0.145270109176636,0.0,0.0,50.2018013000488,0.0460156425833702,275.0,2.14605331420898,2.999183177948,6.0,270.031646728516,3.39197254180908,,2.01900005340576,0.0,-439.484771728516,0.0,0.0555555559694767,-35.7937049865723,3.1143274307251,0.124002821743488,0.361327975988388,0.83192640542984,7.0,3.0,29.985725402832,44.8343772888184,0.0,0.234432548284531,0.0,0.556257724761963,0.0,0.260869565217391,0.465482383966446,0.90532636642456,116.0,0.0,328.220994949341,0.0275759194046259,0.879561185836792,0.0,88.2544,0.0,3.9008,3.33808398246765,0.376052707433701,2.54326009750366,0.288675129413605,6.35979080200195,1.05515933036804,0.0,1175.10998535156,5.75495624542236,,8.48542594909668,35.2145195007324,1.0,520.131042480469,34.9408378601074,4.68422794342041,140.059997558594,45.5904998779297,3.88191843032837,1042.0,13.5449914932251,48.3741340637207,1.59969186782837,,0.163239359855652,41.0,45.2342758178711,7.52378988265991,58.9513359069824,0.0,0.0,0.0,2746.41015625,6.34162855148315,,4.0,3009.93505859375,6.0,3.63772749900818,0.146517500281334,205.988861083984,2990.80493164062,2.70903849601746,1.88988161087036,335.253173828125,0.443742305040359,2.0,1.60000002384186,0.0,68.4692840576172,103.473838806152,10.2116918563843,-0.722204148769379,17.0,1.62452936172485,990.405395507812,7.77664518356323,-0.0588197000324726,0.939735293388367,,52.5745506286621,338.500946044922,2.1084771156311,0.854729890823364,0.491517186164856,2.0,550.920593261719,1.57000005245209,1.35506510734558,16.7808456420898,0.0417188480496407,0.5,0.310302168130875,88.401596069336,21.0434782608696,164.32307434082,-0.91210001707077,0.0,-267.440826416016,7.92,0.0,8.0,6.0,163.42,4.98866213151927,-21.7816371917725,1.20286309719086,0.0,4.0,0.0,1.0,0.37146258354187
+InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,20.7270412445068,-0.260513782501221,0.0932231098413467,0.440002620220184,9.0,0.089429996907711,17.712085723877,9.0,0.0,3.77821469306946,0.266152799129486,-0.0248885825276375,0.315387338399887,0.407229274511337,5.5912127494812,13.4274263381958,5.51770114898682,,7.0,0.584890842437744,7.23982620239258,16.5227203369141,-0.0457441247999668,2.0,0.0743802338838577,,,113.627899169922,0.644676744937897,644.0,2.27008318901062,2.46572494506836,,388.259735107422,2.89146399497986,-0.31130176782608,4.53399991989136,0.496193736791611,-664.459655761719,0.0,1.1257266998291,-35.3354988098145,0.0,1.37706232070923,0.508716940879822,12.7513265609741,4.0,2.0,27.494140625,85.0330429077148,0.534522473812103,0.193542167544365,,0.48034605383873,,0.25,0.430515229701996,0.822054266929626,136.0,0.0,371.133990287781,0.0260287839919329,0.879805088043213,2.0,103.304,0.0,6.1133,2.38108277320862,0.325982362031937,5.58616733551025,0.16666667163372,5.31624794006348,0.282117545604706,2.38249540328979,1654.05004882812,7.03526210784912,34.969856262207,10.47474193573,43.7489128112793,0.0,691.577331542969,33.5639343261719,5.55336618423462,35.5299987792969,51.7153396606445,3.16624927520752,1945.0,16.1278419494629,41.5564880371094,2.08709526062012,11.8500003814697,0.181485533714294,46.0,57.0618591308594,9.14603614807129,44.7920532226562,2.0,0.0,0.200000002980232,2411.59497070312,7.95922899246216,10.233847618103,3.0,2218.34399414062,12.0,4.81392240524292,0.155457153916359,268.1455078125,2065.16577148438,3.14340925216675,0.5,458.898620605469,0.519653975963593,0.0,2.66794109344482,3.0,-29.36891746521,199.361465454102,14.5301523208618,-0.889324963092804,13.0,2.2006471157074,1278.65795898438,3.33362126350403,-0.0472936779260635,1.0022120475769,5.06014823913574,54.7829208374023,358.890838623047,1.65117573738098,0.925619781017303,0.467383503913879,2.0,614.198303222656,3.22000002861023,1.76344215869904,19.4474201202393,0.16666667163372,0.466666668653488,0.193447262048721,55.5732345581055,20.7270408163265,290.088500976562,3.57089996337891,1.0,-496.451446533203,9.0,1.04920589923859,3.0,7.0,35.53,5.09342560553633,-26.4009380340576,1.26521456241608,0.0,3.0,0.0,0.875,0.444388508796692
+InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,17.3553714752197,-0.138427585363388,0.048321571201086,1.97899389266968,7.05078125,-0.0216099880635738,49.3123168945312,4.0,1.0,5.18705177307129,0.091820053756237,0.0330466330051422,0.157328113913536,0.0559016987681389,5.41288042068481,9.97135829925537,4.73338222503662,0.0,6.0,0.067306250333786,6.30896711349487,6.61037969589233,-0.00495807779952884,4.0,0.0766713619232178,0.0,1.0,90.4414978027344,0.0709031298756599,376.0,3.23851037025452,3.0693359375,0.0,437.566192626953,3.17492485046387,-0.387405514717102,2.48300004005432,0.144337564706802,-757.143371582031,1.0,0.185395404696465,-40.3893013000488,0.0,0.193289935588837,0.459040641784668,3.61190032958984,9.0,5.0,30.8233814239502,415.724761962891,0.0,0.345762729644775,0.0,0.513270795345306,0.0,0.272727272727273,0.153882473707199,0.888138949871063,108.0,1.0,285.648993492126,0.0316175483167171,0.407005935907364,1.0,84.1998,2.0,3.3415,2.67547678947449,0.510406196117401,7.75821352005005,0.375,0.333333343267441,1.43566012382507,0.844213604927063,1884.05004882812,4.77535533905029,34.9688529968262,39.1712532043457,30.5671863555908,1.0,830.066040039062,25.4747428894043,3.55136680603027,,38.2844696044922,2.27266907691956,963.0,13.8732557296753,35.4500503540039,1.37566339969635,11.9943323135376,0.223851352930069,47.0,51.7786178588867,7.83930349349976,28.3326835632324,0.0,0.0,0.0,2317.80737304688,7.28543949127197,11.566554069519,4.0,2112.4228515625,5.0,4.57131814956665,0.121711544692516,414.819519042969,1785.0439453125,2.66143131256104,1.5,717.783630371094,0.486729234457016,2.0,5.41495227813721,3.0,23.8606739044189,1189.18225097656,25.5529384613037,-0.842212677001953,6.0,1.82313895225525,1555.57409667969,0.948683321475983,-0.0449272654950619,1.1090407371521,6.07253122329712,68.8132553100586,461.426849365234,2.38284850120544,0.923328638076782,0.602760791778564,0.0,798.430725097656,2.67000007629395,2.06355404853821,28.4239559173584,0.305901706218719,0.454545468091965,0.849341630935669,68.9270172119141,17.3553719008264,393.368957519531,1.90050005912781,5.0,-680.666625976562,7.05078125,3.429767370224,3.0,6.0,50.94,4.73338203067933,-36.309700012207,1.12332928180695,0.5,4.0,0.0,0.833333313465118,0.268169939517975
+InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,13.9591836929321,-0.32766792178154,0.118554711341858,0.0,5.78000020980835,-0.036921925842762,15.8671369552612,3.0,0.0,3.19980955123901,0.212177783250809,0.112313844263554,0.265341550111771,0.0975683629512787,5.90913867950439,7.40685415267944,2.88000011444092,0.0,3.0,0.113880850374699,7.26711702346802,8.03965854644775,-0.0099572381004691,5.0,0.0823361799120903,2.0,2.0,76.8093032836914,0.136699184775352,286.0,1.46335124969482,2.32610321044922,0.0,205.238983154297,2.4907500743866,-0.342840045690536,0.446000009775162,0.269337564706802,-368.067749023438,0.0,0.330660581588745,-32.9103546142578,0.0,0.415894269943237,0.420426189899445,0.765975058078766,0.0,0.0,23.0501041412354,67.4676132202148,0.0,0.212077811360359,0.0,0.702460944652557,0.0,0.142857142857143,0.112806558609009,1.25976669788361,102.0,0.0,289.056993484497,0.0486105605959892,0.779742896556854,2.0,70.066,2.0,2.4847,1.45614206790924,0.434989273548126,4.2102108001709,0.102062076330185,1.65096366405487,0.260110020637512,1.5,954.070007324219,6.16994380950928,34.970157623291,9.77580261230469,37.0544090270996,1.0,632.993896484375,27.4227561950684,3.9836163520813,,41.9586868286133,2.98522782325745,660.0,11.7990818023682,39.6925430297852,1.86952304840088,11.9985237121582,0.190614104270935,34.0,40.3858947753906,6.8778018951416,52.5285339355469,0.0,0.0,0.5,2251.54858398438,5.35858964920044,11.0431432723999,3.0,2078.9697265625,5.0,3.77241659164429,0.118254959583282,334.236633300781,1976.88977050781,2.91507625579834,0.0,599.407165527344,0.29753902554512,1.0,0.0,0.0,279.310485839844,160.758392333984,23.1292991638184,-0.533595144748688,6.0,1.63957619667053,1237.04028320312,0.0,-0.047710794955492,1.09604012966156,6.35423755645752,66.4413604736328,484.549468994141,1.88112390041351,0.917663812637329,0.55140894651413,0.0,868.972473144531,2.00999999046326,0.781547605991364,33.5310020446777,0.0294627826660872,0.444444447755814,0.100940354168415,56.794548034668,13.9591836734694,141.571487426758,0.875199973583221,5.0,-253.888885498047,5.78,1.33540439605713,4.0,3.0,49.17,2.88,-22.7011833190918,0.96822202205658,0.5,5.0,0.0,0.800000011920929,0.556942045688629
+InChI%3D1S%2FC18H16N2O8S2.2Na%2Fc1-10-7-14%2816%2828-2%299-17%2810%2930%2825%2C26%2927%2919-20-18-13-5-4-12%2829%2822%2C23%2924%298-11%2813%293-6-15%2818%2921%3B%3B%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2,30.03125,-0.415900856256485,0.0644506886601448,3.8886878490448,11.6201581954956,-0.0340497530996799,44.0233993530273,5.0,3.0,6.81163883209229,0.396775662899017,0.0627593323588371,0.122834362089634,0.0,10.0157995223999,5.10164070129395,7.01424360275269,0.0,5.0,0.0657229274511337,13.2245216369629,18.3914585113525,-0.0257586054503918,9.0,0.0700816810131073,1.0,0.0,,0.146474793553352,-424509504.0,1.97521138191223,2.38555765151978,5.0,787.603881835938,2.66898036003113,-0.347049504518509,-0.669000029563904,0.0,-1873.33239746094,0.0,0.179152488708496,-66.5207672119141,2.97264456748962,0.456724375486374,0.464573115110397,,3.0,0.0,33.7068977355957,310.333953857422,0.951699912548065,0.359536200761795,0.0,0.372289478778839,0.0,0.15625,0.166171669960022,0.885498344898224,162.0,0.0,436.337993621826,0.0278026722371578,0.866958856582642,0.0,104.3885,1.0,3.3855,4.23780965805054,0.184406876564026,5.40758609771729,0.577350258827209,9.98697566986084,1.17305469512939,0.0,1124.14001464844,8.6335802078247,31.9735279083252,35.7784729003906,56.4988059997559,0.0,1166.79150390625,52.3666000366211,6.83282423019409,181.850006103516,64.6439895629883,5.16146850585938,61000003584.0,15.6723747253418,68.2649993896484,3.59116196632385,11.9989995956421,0.145863935351372,46.0,102.631103515625,9.10022258758545,64.4783782958984,0.0,0.0,0.0,4022.38598632812,6.8459734916687,11.3865146636963,1.0,4147.7080078125,13.0,4.89105367660522,0.157883644104004,586.107971191406,3568.62084960938,3.23304295539856,0.16666667163372,1394.07019042969,0.627710521221161,0.0,2.22062206268311,0.0,-320.483093261719,903.311950683594,43.770694732666,-1.49302268028259,28.0,2.14196872711182,2984.38916015625,3.7789294719696,-0.053016223013401,1.27649462223053,-0.00100000004749745,101.405464172363,467.120788574219,2.8373384475708,0.929918348789215,0.678965032100677,0.0,1111.056640625,1.89999997615814,0.959954500198364,34.8847007751465,0.0,0.999000012874603,0.187585175037384,87.9332122802734,24.638671875,988.226013183594,,0.0,-2350.51635742188,9.46938775510204,1.31267642974854,8.0,5.0,181.85,5.68879333512497,-83.4652481079102,0.815151691436768,1.0,10.0,1.0,999.0009765625,0.851128816604614
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,15.0588235855103,-0.380379468202591,0.0849963054060936,0.917428314685822,6.25,0.348315328359604,13.7590446472168,3.0,0.0,3.5762243270874,,-0.233015611767769,0.176659107208252,0.0,4.84273242950439,1.65096366405487,4.0,1.0,5.0,0.0240562614053488,4.54367780685425,5.85380077362061,-0.00694260140880942,2.0,0.05493388697505,3.0,0.0,38.7808990478516,0.0446354746818542,233.0,2.21410799026489,2.25105738639832,2.0,151.926773071289,1.68820190429688,,3.59200000762939,0.0,-195.361923217773,0.0,0.0680413842201233,-18.8468112945557,0.5,0.155437618494034,0.575055241584778,2.56128025054932,7.0,0.0,26.4624843597412,39.4159851074219,0.825481832027435,0.303758442401886,0.0,0.70346587896347,1.0,0.294117647058824,0.642224073410034,0.90458345413208,82.0,0.0,265.141997337341,0.0360219068825245,0.866260826587677,0.0,69.158,0.0,3.9731,1.83601915836334,0.390803039073944,2.43066048622131,0.176776692271233,1.65096366405487,0.232307806611061,0.0,569.080017089844,3.9424901008606,,10.1589164733887,33.0105018615723,0.0,484.196685791016,32.4600944519043,2.40138983726501,103.730003356934,41.1643333435059,1.72493016719818,540.0,11.2868919372559,37.6506958007812,0.984835684299469,,0.242256984114647,29.0,35.481517791748,7.13374519348145,31.6485385894775,0.0,0.0,1.5,1205.74035644531,6.25799083709717,,1.0,1163.7509765625,5.0,4.47626686096191,0.23130239546299,184.655517578125,913.38818359375,2.09586048126221,0.516459047794342,237.447647094727,0.29653412103653,0.0,2.07639455795288,0.0,208.488052368164,82.0525588989258,9.4555311203003,-0.38131183385849,14.0,1.16360104084015,658.817626953125,2.36193585395813,-0.0367856360971928,0.720294833183289,,37.3023338317871,360.414825439453,1.16946792602539,0.945066094398499,0.413613945245743,0.0,463.455718994141,1.57000005245209,1.22706735134125,18.4555206298828,0.111803397536278,0.444444447755814,0.0480260848999023,28.1449146270752,15.0588235294118,77.8384094238281,1.6003999710083,0.0,-100.092041015625,6.25,1.27635264396667,6.0,5.0,115.41,4.0,-9.656005859375,1.6080824136734,0.0,4.0,0.0,0.800000011920929,0.470208436250687
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,12.0714282989502,-0.173496082425117,0.106239579617977,0.704756021499634,6.47750854492188,0.13592617213726,12.0979862213135,0.0,0.0,1.4800351858139,0.261421263217926,-0.0589711889624596,0.204945728182793,0.0,2.53214144706726,7.47801208496094,3.59183669090271,0.0,5.0,0.102062076330185,2.84669256210327,5.72054958343506,-0.0123607590794563,2.0,0.0412967726588249,0.0,0.0,53.1730003356934,0.0456435456871986,166.0,0.930532336235046,1.62101149559021,1.0,76.2977523803711,1.89332687854767,-0.26749187707901,2.97699999809265,0.0,-69.4114990234375,0.0,0.102062076330185,-7.94211387634277,0.0,0.0589255653321743,0.372835397720337,0.0965966433286667,8.0,2.0,28.1753463745117,34.5591697692871,0.0,0.266611009836197,1.0,0.839733481407166,0.0,0.357142857142857,0.466918736696243,0.763943433761597,62.0,0.0,194.193997383118,0.0250381696969271,0.787467896938324,0.0,62.781,0.0,3.5141,0.538451671600342,0.457117140293121,2.47943067550659,0.0,0.5,0.164266422390938,0.0,1043.03002929688,3.43205499649048,31.9720726013184,8.33327102661133,21.2622108459473,1.0,456.407897949219,18.1702175140381,2.11403369903564,45.6100006103516,24.3916702270508,1.08106076717377,312.0,10.1073045730591,22.8344020843506,0.597758710384369,11.8900003433228,0.293951064348221,35.0,38.1646537780762,6.71126556396484,23.670093536377,0.0,0.0,0.0,1281.53381347656,4.99203586578369,10.7589454650879,4.0,1282.19982910156,0.0,3.62861251831055,0.28730434179306,190.317794799805,1063.06201171875,2.82641243934631,0.16666667163372,173.140670776367,0.160266503691673,6.0,3.22427701950073,3.0,323.472473144531,73.2134170532227,5.67466878890991,-0.145801663398743,3.0,1.89902973175049,433.100494384766,1.17348229885101,-0.016682730987668,0.932142496109009,6.02743482589722,19.8619842529297,399.770202636719,1.28528499603271,0.958703219890594,0.497749954462051,1.0,363.688995361328,2.33999991416931,0.332189947366714,11.9198703765869,0.0,0.5,0.0912870913743973,19.6600704193115,12.0714285714286,36.3229141235352,-0.310799986124039,7.0,-33.0445938110352,6.47750865051903,5.00609254837036,3.0,5.0,45.61,3.59183673469388,-3.78098607063293,1.29687130451202,0.0,3.0,0.0,1.0,0.206883445382118
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,4.0,-0.09635528922081,0.18676233291626,15.2343368530273,1.33333337306976,0.031750425696373,2.19710493087769,0.0,0.0,0.0,0.27433830499649,0.0,0.377632737159729,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0724358111619949,0.0,2.0,24.172700881958,0.0,9.0,0.0,0.0,0.0,242.770492553711,0.0,-0.125714510679245,2.41199994087219,0.0,-82.4131774902344,0.0,0.0,-27.5584774017334,0.0,0.0,0.400000005960464,3.31604099273682,3.0,0.0,3.22320699691772,1.52725565433502,0.0,0.0767036974430084,0.0,0.180096283555031,0.0,0.0,0.372151583433151,0.0611371919512749,12.0,0.0,162.820997238159,0.0280539840459824,0.57229346036911,3.0,24.421,0.0,2.1425,0.577350258827209,0.372381448745728,0.829698741436005,0.0,0.0,0.0,0.0,4.03000020980835,0.0,78.9185180664062,0.95706969499588,62.6835975646973,0.0,274.648376464844,12.5561504364014,0.0,0.0,47.9866561889648,0.0,9.0,4.80909824371338,0.0,0.0,11.9998188018799,0.36738058924675,5.0,9.83679294586182,2.4432008266449,0.0,0.0,0.0,0.0,135.155410766602,3.31373596191406,9.64176177978516,0.0,0.0,0.0,0.0,0.710292398929596,15.789589881897,0.0,0.0,0.0,5.36008405685425,0.81990373134613,0.0,0.0,0.0,-189.444641113281,4.05020046234131,2.45957827568054,-0.2783322930336,0.0,0.0,100.515678405762,0.0,-0.0930726677179337,0.0,6.52099990844727,35.8651580810547,53.3258514404297,0.410336434841156,0.927564203739166,0.0,1.0,18.1024990081787,1.24000000953674,1.4578629732132,8.30668258666992,0.0,0.5,0.0,21.4479808807373,4.0,71.8834609985352,1.82099997997284,0.0,-24.4022407531738,1.33333333333333,30.2728519439697,0.0,0.0,0.0,0.0,-8.1599645614624,1.14453303813934,0.0,0.0,0.0,1.0,0.129209727048874
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,9.09090900421143,-0.139710411429405,0.0483264923095703,14.8304586410522,3.1640625,-0.0379353202879429,6.14760494232178,3.0,0.0,2.21394371986389,0.336946785449982,0.115531235933304,0.302032887935638,0.0,2.48772692680359,2.38110160827637,2.5,0.0,1.0,0.0215165745466948,3.2981743812561,3.30192732810974,-0.0812270641326904,1.0,0.116208732128143,0.0,4.0,53.1637001037598,0.035155788064003,89.0,1.43480038642883,1.4123170375824,0.0,345.151336669922,1.61534452438354,-0.227811336517334,2.19600009918213,0.0,-267.343811035156,0.0,0.0833333358168602,-36.5784492492676,0.0,0.125,0.441912651062012,6.71120834350586,3.0,0.0,6.27962112426758,9.1536226272583,0.0,0.237230464816093,0.0,0.278267949819565,0.0,0.0909090909090909,0.598137021064758,0.215537950396538,54.0,0.0,227.884994506836,0.0401933081448078,0.622553586959839,4.0,48.484,0.0,3.5617,1.7990380525589,0.142857044935226,1.85677886009216,0.288675129413605,0.5,0.433012694120407,1.15470051765442,86.0500030517578,2.22068309783936,34.9720077514648,3.99373388290405,42.2110023498535,0.0,422.65234375,19.1393203735352,1.76329302787781,,49.8860397338867,0.662478983402252,148.0,8.2148380279541,30.2516899108887,0.426776707172394,11.9985628128052,0.294045507907867,14.0,22.3803787231445,4.20901727676392,24.613899230957,1.0,0.0,0.0,1154.87866210938,4.51179122924805,11.7168521881104,1.0,914.636352539062,4.0,1.79692077636719,0.399980425834656,63.640022277832,587.211547851562,1.04569065570831,0.0,49.2936401367188,0.721732079982758,0.0,0.0,0.0,-212.076248168945,17.5043087005615,9.19223022460938,-0.559031903743744,6.0,0.757674813270569,370.419769287109,0.0,-0.0764877200126648,0.24280709028244,6.24336957931519,55.7999534606934,133.075088500977,0.297092199325562,0.883791267871857,0.165980935096741,0.0,103.075942993164,1.57000005245209,1.90415191650391,19.2215023040771,0.364465743303299,0.400000005960464,0.248977497220039,55.5740852355957,9.09090909090909,165.060485839844,2.59060001373291,0.0,-127.850875854492,3.1640625,5.43870306015015,1.0,1.0,12.89,2.5,-17.4927806854248,1.18290674686432,0.0,1.0,0.0,0.666666686534882,0.240633562207222
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,21.0,-0.452640533447266,0.126385822892189,0.905994415283203,11.5520000457764,0.20611684024334,18.3357086181641,0.0,0.0,3.20057320594788,0.375433027744293,-0.0712106227874756,0.182504549622536,0.0,2.72750449180603,0.0,9.58579921722412,0.0,10.0,0.0,3.48418974876404,0.0,0.17953260242939,4.0,0.127863422036171,2.0,0.0,86.9989013671875,0.0,416.0,1.66264796257019,1.13448333740234,2.0,195.710571289062,0.998708009719849,-0.243695974349976,2.70099997520447,0.0,-317.879577636719,0.0,0.0,-28.5171527862549,0.16666667163372,0.0,0.425151795148849,4.41924476623535,21.0,2.0,36.2257270812988,79.5253753662109,1.15470051765442,0.268332213163376,3.0,0.681103885173798,0.0,0.5,0.550398945808411,1.10627138614655,90.0,0.0,336.334999084473,0.0279690604656935,0.823184490203857,0.0,89.327,0.0,3.0792,1.52015936374664,0.468437492847443,3.34635043144226,0.0,1.17598414421082,0.333333343267441,0.0,1024.10998535156,3.12315368652344,31.9743118286133,12.6719846725464,43.9210891723633,2.0,535.2412109375,34.3384819030762,2.3307478427887,159.699996948242,44.6973533630371,1.4548054933548,1140.0,15.0960817337036,46.1549682617188,0.624482095241547,11.9984607696533,0.149421900510788,39.0,45.9102745056152,8.74017906188965,33.7734718322754,2.0,0.0,0.16666667163372,1618.982421875,6.67671966552734,10.3209218978882,2.0,1580.68005371094,0.0,3.97332954406738,0.230469509959221,256.533142089844,1414.15063476562,1.43757474422455,2.0482382774353,416.669586181641,0.318896114826202,0.0,0.0,0.0,222.291488647461,196.129089355469,10.5343561172485,-0.517961621284485,6.0,0.721085786819458,996.812316894531,5.14380168914795,-0.0464666225016117,0.427973181009293,5.13904190063477,45.6821174621582,418.002044677734,2.31737375259399,0.87213659286499,0.212782487273216,0.0,678.932739257812,1.35000002384186,1.16998076438904,17.164966583252,0.0,0.5,0.0912870913743973,78.4713973999023,21.0,120.110046386719,2.10220003128052,0.0,-195.086700439453,11.552,5.44686841964722,11.0,10.0,159.7,9.58579881656805,-17.5013370513916,1.44398820400238,0.125,11.0,2.0,1.0,0.605052053928375
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,9.09090900421143,-0.202411592006683,0.0105139324441552,1.87106657028198,4.13265323638916,0.106573946774006,8.37493324279785,4.0,1.0,1.5687084197998,0.295562505722046,-0.161003842949867,0.243014141917229,0.0,2.29240942001343,3.96540641784668,2.21453285217285,0.0,2.0,0.0277777779847383,2.61361408233643,5.55315780639648,0.117230847477913,2.0,0.247931152582169,1.0,0.0,43.3296012878418,0.0263114888221025,99.0,0.367900490760803,0.404318660497665,1.0,122.607887268066,0.365237325429916,-0.38532742857933,1.22899997234344,0.0,-138.856643676758,0.0,0.0833333358168602,-21.3276481628418,0.25,0.131445854902267,0.44233426451683,0.430204808712006,4.0,0.0,11.6196556091309,13.453221321106,0.70710676908493,0.309853941202164,0.0,0.658244013786316,0.0,0.181818181818182,0.547488808631897,0.745478570461273,50.0,1.0,144.08499622345,0.0528988987207413,0.826429426670074,0.0,39.4463,0.0,1.1788,0.607487261295319,0.105279587209225,2.03522706031799,0.0,2.38110160827637,0.19245009124279,0.0,251.029998779297,2.49305462837219,15.9987030029297,6.25165224075317,13.3234071731567,0.0,269.811126708984,12.3283681869507,1.62917327880859,46.5299987792969,16.1028366088867,0.672679245471954,152.0,6.07311105728149,16.6567363739014,0.319417029619217,11.9962921142578,0.317501068115234,19.0,21.8203449249268,3.11745357513428,13.2093982696533,1.0,0.0,0.0,646.600219726562,2.00873064994812,8.44675636291504,0.0,574.255432128906,5.0,1.30935895442963,0.260947048664093,84.721076965332,341.733489990234,0.756208419799805,0.0,95.9488372802734,0.341755986213684,0.0,0.80820620059967,0.0,113.542785644531,22.9485054016113,6.80849599838257,-0.387047618627548,10.0,0.424472123384476,406.303466796875,1.04004192352295,-0.0594484694302082,0.131597489118576,4.4155216217041,40.3055801391602,236.150665283203,0.0880534872412682,0.752068877220154,0.0500529184937477,0.0,267.446838378906,2.00999999046326,0.17838516831398,18.9779319763184,0.0,0.5,0.0306620299816132,88.9474182128906,9.09090909090909,43.986629486084,0.655900001525879,0.0,-49.8160095214844,4.13265306122449,6.71825790405273,3.0,2.0,46.53,2.21453287197232,-7.65147590637207,1.09510266780853,0.0,3.0,0.0,1.0,0.340864390134811
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,4.0,-0.109680347144604,0.197401612997055,0.0,1.33333337306976,0.0365601144731045,2.07363367080688,0.0,0.0,0.0,0.286561369895935,0.0,0.401285380125046,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,21.364200592041,0.0,9.0,0.0,0.0,0.0,206.25602722168,0.0,-0.14991594851017,2.07399988174438,0.0,-74.3332061767578,0.0,0.0,-24.7777347564697,0.0,0.0,0.399984151124954,2.6153359413147,3.0,0.0,2.35320711135864,1.37372982501984,0.0,0.0509847700595856,0.0,0.0962531045079231,0.0,0.0,0.399999767541885,0.0346889346837997,12.0,0.0,118.369997024536,0.00997102074325085,0.65023946762085,3.0,21.347,0.0,1.9864,0.577350258827209,0.370048761367798,0.83211886882782,0.0,0.0,0.0,0.0,4.03000020980835,0.0,34.9710578918457,0.832176268100739,27.1382598876953,0.0,228.223220825195,8.85521221160889,0.0,0.0,26.1382598876953,0.0,9.0,3.97903060913086,0.0,0.0,11.9994735717773,0.333333343267441,5.0,8.96679306030273,1.96396100521088,0.0,0.0,0.0,0.0,105.975578308105,2.22692251205444,8.48476219177246,0.0,0.0,0.0,0.0,0.712559044361115,5.01342391967773,0.0,0.0,0.0,1.80680227279663,0.903746902942657,0.0,0.0,0.0,-184.288833618164,3.73081827163696,0.519348978996277,-0.325703948736191,0.0,0.0,82.2500228881836,0.0,-0.108567982912064,0.0,5.93843698501587,27.053352355957,21.9671936035156,0.409338653087616,1.0,0.0,1.0,7.91682004928589,1.24000000953674,0.841697573661804,2.27561855316162,0.0,0.5,0.0,0.0,4.0,47.0724143981934,1.6172000169754,0.0,-16.964563369751,1.33333333333333,22.9880809783936,0.0,0.0,0.0,0.0,-5.65485429763794,1.17003273963928,0.0,0.0,0.0,1.0,0.146240457892418
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,15.3900003433228,-0.224305689334869,0.0135116027668118,0.0970398858189583,6.18549346923828,0.152023047208786,190.541519165039,5.0,1.0,3.43296551704407,0.24744288623333,-0.183246836066246,0.0446744784712791,0.0,5.32456398010254,3.12415194511414,4.23140478134155,0.0,3.0,0.0422115363180637,6.08337831497192,7.8993673324585,0.144401669502258,6.0,0.182016342878342,0.0,0.0,78.3058013916016,0.0762082859873772,306.0,1.23224484920502,1.48014712333679,2.0,384.524230957031,1.45091581344604,-0.302525997161865,-0.734000027179718,0.0,-591.17333984375,0.0,0.151374712586403,-37.4042167663574,0.5,0.309195280075073,0.39180064201355,1.02333450317383,4.0,0.0,24.4208984375,2011.50451660156,0.0,0.456360429525375,0.0,0.522397398948669,0.0,0.15,0.211436793208122,0.803141593933105,98.0,0.0,264.224996566772,0.0328165628015995,0.150563091039658,0.0,73.2131,1.0,2.5572,2.26496386528015,0.399857431650162,8.51234245300293,0.20412415266037,2.60639142990112,0.348461717367172,0.0,814.070007324219,5.23253726959229,31.9720726013184,179.454650878906,28.1166439056396,0.0,658.569580078125,29.893159866333,3.46826529502869,106.349998474121,38.7982025146484,2.79305267333984,722.0,11.0421352386475,37.8885307312012,1.05802440643311,11.8500003814697,0.196721315383911,33.0,39.3591003417969,6.40692186355591,34.2134399414062,0.0,0.412740916013718,0.0,2181.29443359375,5.09433889389038,11.4853992462158,2.0,2038.53979492188,9.0,3.15368890762329,0.160878926515579,338.621917724609,1713.87609863281,2.12812280654907,0.25,520.602478027344,0.477602601051331,0.0,1.73987793922424,0.0,36.0648880004883,6134.83203125,21.2719440460205,-0.734273433685303,17.0,1.27753162384033,1237.79345703125,2.90183520317078,-0.0464583225548267,0.815415441989899,5.72628784179688,63.8252716064453,420.589141845703,2.57452130317688,0.817983686923981,0.335400491952896,0.0,646.620056152344,2.00999999046326,0.870458662509918,26.4210529327393,0.0361295826733112,0.5,0.0830857455730438,146.543792724609,15.39,309.585601806641,-1.01160001754761,0.0,-475.961578369141,6.18549346016647,4.22956228256226,6.0,3.0,106.35,4.23140495867769,-30.1146354675293,1.00309479236603,1.5,6.0,0.0,1.0,0.347420930862427
+InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,23.0400009155273,-0.430049121379852,0.0609472878277302,0.0,9.27392292022705,-0.0663617625832558,21.1910610198975,0.0,0.0,5.19197750091553,0.433998107910156,0.26993465423584,0.239820837974548,0.0,8.1011791229248,0.0,5.48960304260254,0.0,8.0,0.0139754246920347,13.5869464874268,4.05879878997803,-0.124661579728127,3.0,0.187849834561348,0.0,0.0,90.7730026245117,0.03891396895051,315.0,1.84358870983124,2.78801798820496,2.0,501.880859375,3.97697925567627,-0.282065600156784,4.32100009918213,0.0,-1057.8837890625,0.0,0.0453609228134155,-59.9001121520996,0.16666667163372,0.133322894573212,0.439204633235931,12.4693737030029,4.0,3.0,31.3023128509521,101.004203796387,0.0,0.274423897266388,2.0,0.401549100875854,0.0,0.32,0.221682161092758,0.846400678157806,124.0,0.0,385.293992996216,0.0244891364127398,0.898199498653412,5.0,88.429,0.0,5.2429,3.19125032424927,0.363225728273392,5.08205795288086,0.288675129413605,15.1628198623657,0.822137475013733,2.9691801071167,1081.09997558594,6.19296550750732,31.9730739593506,14.8174648284912,46.6746520996094,0.0,681.09619140625,35.5846214294434,5.5895562171936,,55.6983947753906,4.26201963424683,1278.0,15.4648294448853,59.3024444580078,2.69234395027161,11.9974021911621,0.133343547582626,41.0,48.3576889038086,9.48825645446777,78.2380828857422,2.0,0.0,0.0,2895.697265625,7.01187181472778,12.4830102920532,4.0,3412.11279296875,2.0,4.34520292282104,0.205865442752838,282.411834716797,3591.3857421875,3.13783168792725,1.03291809558868,595.278503417969,0.598450899124146,1.0,1.26491105556488,2.0,-165.128387451172,219.452209472656,17.223352432251,-1.26143777370453,10.0,2.4225537776947,1767.70349121094,8.76601886749268,-0.0714258700609207,1.64914071559906,4.07895708084106,80.4375152587891,336.75244140625,1.29153764247894,0.812150180339813,0.941136837005615,2.0,709.819763183594,2.00999999046326,1.16746771335602,20.5374050140381,0.0134987309575081,0.5,0.169986292719841,157.537124633789,23.04,420.893981933594,3.53119993209839,1.0,-887.176574707031,9.27392257121987,3.67975115776062,5.0,8.0,97.63,5.48960302457467,-50.2342300415039,1.02411258220673,0.0,5.0,0.0,1.0,0.857136726379395
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,10.0833330154419,3.46944695195361e-18,0.147721618413925,0.0,3.3950617313385,-0.149364098906517,5.30514717102051,0.0,0.0,3.64273452758789,0.146525427699089,-0.0746820494532585,0.41274681687355,0.0,4.97606754302979,0.0,1.5625,0.0,0.0,0.0370370373129845,7.01965713500977,0.0,-3.46944695195361e-18,0.0,0.0,0.0,6.0,54.0810012817383,0.251976311206818,102.0,4.48108768463135,6.42127370834351,0.0,306.652954101562,9.34938430786133,-0.204267740249634,3.83400011062622,0.0,-304.312255859375,0.0,0.0370370373129845,-50.7187118530273,0.0,0.222222223877907,0.485565096139908,17.3339004516602,0.0,0.0,9.07924175262451,8.64925956726074,0.0,0.0796486660838127,0.0,0.187552720308304,0.0,0.0,0.424637049436569,0.186121121048927,60.0,0.0,284.783992767334,0.0108707062900066,0.530963182449341,6.0,57.846,0.0,3.6444,1.15470051765442,0.359267860651016,2.18968272209167,0.0,9.1254653930664,0.666666686534882,0.0,192.059997558594,2.87293410301208,34.9739570617676,2.33177971839905,58.2765197753906,0.0,377.443511962891,23.7104244232178,1.65868926048279,0.0,41.4208488464355,0.829344630241394,174.0,10.2674617767334,90.6973724365234,0.222222223877907,11.9985628128052,0.16666667163372,18.0,27.6407585144043,5.92792224884033,69.986946105957,0.0,0.0,0.0,1878.3134765625,5.69027423858643,11.6940746307373,0.0,1810.26770019531,0.0,5.8567099571228,0.108260042965412,26.7194347381592,871.111022949219,3.38137316703796,0.0,26.5154857635498,0.812447309494019,6.0,0.0,0.0,-235.862396240234,17.9557914733887,1.54867994785309,-0.806245863437653,0.0,1.95223665237427,374.562469482422,0.0,-0.134374305605888,0.998824298381805,7.54407739639282,54.8217887878418,70.7905578613281,0.783684909343719,1.0,0.28571429848671,6.0,70.2502059936523,1.46000003814697,1.30930733680725,4.10307741165161,0.0,0.200000002980232,0.857142865657806,0.0,10.0833333333333,115.744163513184,4.16340017318726,0.0,-114.860687255859,3.39506172839506,8.58422756195068,0.0,0.0,0.0,1.5625,-19.1434478759766,1.26946997642517,0.0,0.0,0.0,0.25,0.298728197813034
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,17.8111991882324,-0.308638036251068,0.0935575887560844,3.3033595085144,7.92000007629395,0.294597148895264,17.4746150970459,4.0,1.0,3.59075164794922,0.269289463758469,-0.258606433868408,0.184664815664291,0.0912870913743973,6.22367143630981,8.24514579772949,4.15879011154175,0.0,3.0,0.349681824445724,8.03916931152344,14.9977378845215,0.110896676778793,4.0,0.136935278773308,0.0,1.0,88.7225036621094,0.375352025032043,478.0,2.31317949295044,3.3968391418457,1.0,251.994873046875,3.8081693649292,-0.335365861654282,3.50999999046326,0.078567422926426,-424.935333251953,1.0,0.433252096176147,-32.5917854309082,0.25,0.63140082359314,0.464365571737289,0.698060274124146,3.0,0.0,29.9153461456299,66.5969009399414,0.0,0.291333198547363,1.0,0.629846215248108,0.0,0.12,0.578925311565399,1.06210076808929,120.0,1.0,331.718994140625,0.0349677503108978,0.705205738544464,1.0,93.198,0.0,5.123,1.5705144405365,0.438849091529846,3.22694683074951,0.0,6.71446418762207,0.367893666028976,0.0,1610.06005859375,7.12530994415283,34.9688529968262,12.6127862930298,39.1094207763672,1.0,587.560913085938,31.7864189147949,5.19036340713501,,49.5980377197266,3.22558522224426,1238.0,14.6855134963989,48.5722770690918,2.25192809104919,11.8999996185303,0.198829129338264,44.0,52.8066520690918,9.33859729766846,46.444953918457,0.0,0.0,0.0,3001.85205078125,7.71669626235962,12.5620927810669,1.0,2868.939453125,5.0,6.12692928314209,0.159634932875633,291.913116455078,2497.15112304688,4.58054256439209,0.0,492.248931884766,0.37015375494957,8.0,1.59977662563324,3.0,176.794570922852,150.612533569336,16.2064075469971,-0.624184966087341,6.0,3.05255317687988,1147.99682617188,2.43554353713989,-0.0478738807141781,1.60999727249146,6.09434652328491,56.3972816467285,428.789428710938,1.63488292694092,0.863064706325531,1.00985050201416,3.0,723.0615234375,2.67000007629395,0.988576531410217,23.8054962158203,0.0,0.461538463830948,0.241781085729599,93.223388671875,17.8112,171.554153442383,0.835500001907349,5.0,-289.289306640625,7.92,3.75985193252563,5.0,3.0,78.2,4.15879017013232,-22.1879768371582,1.48213994503021,0.0,5.0,1.0,0.857142865657806,0.37355563044548
+InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,14.0,-0.271026283502579,0.0501821003854275,1.23324871063232,8.31999969482422,0.0140708051621914,21.2742977142334,0.0,2.0,1.40924251079559,0.262588202953339,-0.213020637631416,0.127512127161026,0.0,2.08358860015869,0.16666667163372,6.1875,0.0,4.0,0.0,2.03531241416931,2.2941734790802,0.333767771720886,5.0,0.308146685361862,1.0,0.0,46.6750984191895,0.0,174.0,0.224165916442871,0.223265647888184,0.0,232.071762084961,0.162394344806671,-0.34249871969223,-0.00499999988824129,0.0,-410.105438232422,2.0,0.0,-45.9320259094238,0.25,0.0,0.384965479373932,0.0813390389084816,14.0,3.0,16.1480693817139,69.0289077758789,0.40824830532074,0.366729348897934,0.0,0.646569967269897,0.0,0.307692307692308,0.322190791368484,1.14258563518524,56.0,2.0,188.101996421814,0.0471506528556347,0.963135123252869,0.0,50.7256,0.0,0.40278,0.6910440325737,0.341460168361664,2.71273064613342,0.0,1.65096366405487,0.117851130664349,0.0,347.070007324219,2.69957900047302,15.9987077713013,17.4939765930176,17.7633590698242,0.0,454.289642333984,15.5468530654907,1.28518486022949,110.559997558594,18.6816806793213,0.6305792927742,344.0,7.7986364364624,19.9307346343994,0.294512152671814,11.996319770813,0.193743988871574,24.0,25.7939300537109,3.67940449714661,21.285530090332,1.0,0.721124768257141,0.0,616.236511230469,1.9440233707428,8.12590599060059,2.0,608.035522460938,1.0,1.00571620464325,0.148540437221527,278.774566650391,541.029602050781,0.526973247528076,0.111111111938953,492.636260986328,0.353430062532425,0.0,1.03394627571106,0.0,192.483596801758,140.967178344727,20.3294372558594,-0.624563694000244,11.0,0.200148522853851,1160.35815429688,1.38959658145905,-0.0699514597654343,0.0807488411664963,4.28995609283447,76.8924255371094,424.555358886719,1.06758892536163,0.69185334444046,0.0330535732209682,0.0,750.252685546875,1.46000003814697,0.150623053312302,30.9603977203369,0.0,0.444444447755814,0.0111803403124213,202.337463378906,14.0,152.384613037109,-0.285199999809265,1.0,-269.286346435547,8.32,4.7175555229187,7.0,4.0,110.56,6.1875,-30.160213470459,1.04861640930176,0.965489387512207,7.0,3.0,0.800000011920929,0.561537504196167
+InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,13.4320983886719,-0.0363869480788708,0.136965379118919,3.88013052940369,5.32544374465942,-0.0228597111999989,11.435884475708,8.0,2.0,3.72806739807129,0.107205785810947,0.000379105564206839,0.247958913445473,0.0,4.81010866165161,8.69190216064453,3.0625,0.0,2.0,0.0555555559694767,5.96599149703979,12.3619976043701,0.0169616639614105,0.0,0.249055951833725,0.0,0.0,76.3070983886719,0.0526229776442051,262.0,1.93594992160797,2.15356278419495,0.0,162.242065429688,2.17992687225342,-0.361399173736572,3.09200000762939,0.0,-202.459655761719,0.0,0.16666667163372,-29.6471786499023,0.100000001490116,0.25,0.520098268985748,4.85585308074951,3.0,3.0,17.4913120269775,35.4045333862305,0.0,0.211306780576706,0.0,0.654220104217529,0.0,0.111111111111111,0.470456212759018,0.816392242908478,88.0,2.0,212.162994384766,0.047800000756979,0.542325735092163,0.0,68.3416,0.0,3.4237,1.77670896053314,0.579316258430481,2.8356294631958,0.16666667163372,1.53261888027191,0.622008442878723,2.0,884.02001953125,4.3415265083313,15.995922088623,7.03393459320068,18.5489387512207,0.0,352.347595214844,18.6641845703125,3.3709614276886,40.4599990844727,27.3283672332764,2.40543627738953,516.0,10.0132293701172,27.3283672332764,1.08662402629852,11.8500003814697,0.288807719945908,33.0,38.6726875305176,5.58994817733765,20.6641845703125,0.0,0.0,0.0,1830.11389160156,4.71874809265137,11.4981927871704,2.0,1779.255859375,10.0,3.17798519134521,0.174523904919624,144.029449462891,1324.34594726562,1.92286026477814,0.5,179.732376098633,0.345779925584793,0.0,4.61880207061768,0.0,144.722030639648,78.081672668457,10.5233821868896,-0.431493997573853,7.0,1.19927704334259,585.515930175781,2.52982211112976,-0.0631858259439468,0.683928191661835,4.84992504119873,52.0752334594727,306.964111328125,1.56632030010223,0.750944018363953,0.29303315281868,0.0,383.056274414062,2.89000010490417,1.06573784351349,22.4280548095703,0.125,0.5,0.333333343267441,116.858589172363,13.4320987654321,76.1249847412109,2.20359992980957,0.0,-94.9953155517578,5.32544378698225,10.1248712539673,2.0,2.0,40.46,3.0625,-13.9106388092041,1.56987071037292,0.0,2.0,0.0,1.0,0.112190566956997
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,13.0666666030884,-0.330898225307465,0.104838341474533,0.0,5.91499996185303,0.350153028964996,11.7647085189819,0.0,2.0,1.51184463500977,0.20998227596283,-0.387172669172287,0.329035878181458,0.0,2.84965133666992,0.0,5.03999996185303,0.0,2.0,0.0180421955883503,3.07304763793945,0.0,0.27184471487999,5.0,0.0610547065734863,0.0,1.0,59.4832000732422,0.0365953594446182,181.0,0.606863439083099,0.84347414970398,0.0,175.914138793945,0.767728567123413,-0.26040056347847,2.71000003814697,0.0,-261.954711914062,0.0,0.0680413842201233,-20.3200244903564,0.0,0.164266422390938,0.385292917490005,0.221370249986649,4.0,3.0,24.7177257537842,38.7713623046875,0.0,0.174594327807426,0.0,0.672354996204376,0.0,0.133333333333333,0.531624972820282,1.00120747089386,70.0,0.0,213.586996078491,0.0293659437447786,0.898991286754608,1.0,59.3464,3.0,1.0094,1.51341998577118,0.390298068523407,3.87101125717163,0.0,3.39504766464233,0.0,0.0,879.059997558594,3.61638426780701,34.9693794250488,6.66030502319336,24.5126934051514,0.0,504.124114990234,18.6135902404785,2.24336266517639,88.1999969482422,28.0692024230957,1.91054344177246,386.0,10.2603712081909,22.7315120697021,0.716638624668121,11.9985370635986,0.174198925495148,33.0,35.522274017334,5.5050163269043,27.7362632751465,0.0,0.0,0.0,1260.39147949219,4.35557508468628,9.35279369354248,4.0,1138.63293457031,0.0,1.75650143623352,0.117292188107967,193.817504882812,1047.705078125,1.32265496253967,1.19055080413818,288.614715576172,0.327645003795624,2.0,0.0,0.0,185.076400756836,82.3355407714844,8.4652214050293,-0.487897992134094,7.0,0.715730845928192,799.507690429688,5.71476173400879,-0.0378466174006462,0.528456151485443,5.87282800674438,36.0867347717285,360.990539550781,1.23339259624481,0.938945293426514,0.155965015292168,3.0,537.552978515625,1.78999996185303,0.791864573955536,15.7667121887207,0.0,0.5,0.0,32.7805557250977,13.0666666666667,94.449119567871,0.470499992370605,0.0,-140.64469909668,5.915,1.81109535694122,3.0,2.0,69.19,5.04,-10.9099159240723,1.30721592903137,4.0612621307373,3.0,2.0,1.0,0.357147037982941
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,22.6800003051758,-0.258158951997757,0.0854440703988075,0.2136490046978,9.87128162384033,-0.00556599581614137,22.1897144317627,9.0,0.0,4.28947687149048,0.267448753118515,0.081038810312748,0.267194539308548,0.407229274511337,6.53918361663818,12.9015808105469,5.79561042785645,0.0,7.0,0.660349726676941,8.57184410095215,18.8104515075684,-0.149652361869812,3.0,0.127380177378654,2.0,0.0,123.634902954102,0.958907663822174,680.0,2.83225297927856,3.18116474151611,1.0,483.78662109375,4.53275346755981,-0.310028165578842,4.24399995803833,0.496193736791611,-913.76318359375,0.0,1.11689782142639,-53.8776588439941,0.0,1.35620033740997,0.0974713489413261,13.3582935333252,6.0,2.0,28.8009338378906,123.644775390625,0.534522473812103,0.235521048307419,0.0,0.441482394933701,0.0,0.233333333333333,0.491223782300949,0.833860099315643,146.0,0.0,486.053990364075,0.0298078395426273,0.559352159500122,2.0,114.102,0.0,6.49018,2.51029205322266,0.398292988538742,5.92897033691406,0.16666667163372,7.59643507003784,0.365450888872147,2.6198399066925,1645.06005859375,7.76993560791016,78.9193344116211,14.3647651672363,117.199577331543,0.0,755.861206054688,43.1319961547852,6.08528327941895,59.3199996948242,98.1608352661133,3.56999564170837,2244.0,18.6054344177246,54.6780128479004,2.44967555999756,11.8500003814697,0.164063066244125,47.0,60.9950675964355,10.3705348968506,67.4264526367188,2.0,0.0,0.200000002980232,2876.61352539062,9.9875831604004,11.9359197616577,2.0,2757.84741210938,12.0,5.32317113876343,0.141532972455025,331.243530273438,2702.3046875,3.59800577163696,0.5,625.643859863281,0.558517575263977,1.0,2.62408518791199,3.0,-101.375602722168,307.311798095703,22.3647727966309,-1.05491304397583,13.0,2.79886937141418,1636.05090332031,3.7276782989502,-0.0622001886367798,1.34226477146149,4.58015823364258,79.697135925293,382.411010742188,1.89597964286804,0.872619807720184,0.571451723575592,3.0,722.287658691406,3.22000002861023,2.54304909706116,25.8194808959961,0.16666667163372,0.466666668653488,0.213089123368263,110.336410522461,22.68,419.054840087891,3.65490007400513,0.0,-791.49951171875,9.87128177393186,1.45309460163116,4.0,7.0,59.32,5.3890306122449,-46.668701171875,0.986988127231598,0.0,4.0,0.0,0.875,0.536445260047913
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,22.0416660308838,-0.188489630818367,0.177212253212929,0.0,9.08734703063965,0.0322883389890194,13.3539009094238,1.0,0.0,4.8773980140686,,-0.0117731476202607,0.221108123660088,0.0,8.20627689361572,3.58146524429321,5.25,0.0,8.0,0.0180421955883503,12.307671546936,7.89949941635132,0.0456072092056274,2.0,0.0353998504579067,0.0,0.0,46.3712997436523,0.0436439104378223,322.0,1.29876804351807,1.8911052942276,4.0,365.189849853516,2.38339185714722,,4.6729998588562,0.0,-659.166137695312,0.0,0.0453609228134155,-48.0707054138184,1.44224953651428,0.146608799695969,0.353364735841751,0.0331239998340607,7.0,3.0,26.0255184173584,49.7253761291504,0.0,0.201259717345238,0.0,0.443683475255966,0.0,0.333333333333333,0.440208733081818,0.800846815109253,118.0,0.0,333.160991668701,0.0182593893259764,0.848280429840088,3.0,86.2954,0.0,4.7768,2.86796498298645,0.421823352575302,2.95265603065491,0.288675129413605,6.08364343643188,0.87089216709137,2.12570738792419,1129.10998535156,6.41428518295288,,8.03477001190186,33.0439605712891,1.0,633.20458984375,28.9563312530518,4.95415544509888,97.5400009155273,45.7906455993652,4.00521850585938,1180.0,13.0916547775269,50.0554466247559,2.03678464889526,,0.166205540299416,41.0,43.4944801330566,7.13075828552246,63.384033203125,0.0,0.0,0.0,2124.94848632812,5.05316877365112,,5.0,2477.98974609375,5.0,3.28121733665466,0.231726557016373,191.190704345703,2483.81689453125,2.40479063987732,0.16666667163372,345.098388671875,0.556316494941711,2.0,3.34162521362305,2.0,-73.9371109008789,119.221313476562,7.86827850341797,-1.00414896011353,14.0,1.59360158443451,1184.87609863281,1.8851683139801,-0.0732291042804718,0.937587320804596,,60.0569458007812,291.252746582031,2.36647462844849,0.964600145816803,0.425868809223175,0.0,525.7099609375,1.67999994754791,0.641170024871826,11.9862403869629,0.0134987309575081,0.444444447755814,0.14286008477211,23.2379684448242,22.0416666666667,239.726165771484,-0.181999996304512,4.0,-432.704711914062,9.08734693877551,3.86227893829346,6.0,8.0,120.9,5.25,-31.5556564331055,1.21539676189423,0.0,2.0,0.0,0.800000011920929,0.491315126419067
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,15.3900003433228,-0.464217036962509,0.0721818581223488,0.690502464771271,6.18549346923828,0.44041919708252,14.8600301742554,4.0,0.0,4.3177433013916,0.316567331552505,-0.508147478103638,0.188577219843864,0.0279508493840694,6.15716695785522,4.28426074981689,3.02958583831787,1.0,5.0,0.102638646960258,6.82261848449707,8.50282955169678,0.384630620479584,5.0,0.188831359148026,2.0,0.0,81.9688034057617,0.149904772639275,283.0,4.90544033050537,4.91610479354858,2.0,158.589279174805,3.25735235214233,-0.349231123924255,1.54499995708466,0.0641500279307365,-260.266693115234,0.0,0.347716152667999,-25.8453903198242,0.25,0.624990701675415,0.450847446918488,3.32187080383301,8.0,0.0,27.1864833831787,45.5719718933105,0.666666686534882,0.304430693387985,1.0,0.714888095855713,1.0,0.25,0.544386088848114,1.17322909832001,98.0,0.0,305.231998443604,0.0444950349628925,0.806312084197998,0.0,75.7092,0.0,3.0791,1.71992516517639,0.410600394010544,2.80226302146912,0.176776692271233,4.24264049530029,0.36982524394989,0.0,682.080017089844,5.25214529037476,31.9730739593506,10.9851427078247,40.3637847900391,1.0,451.200531005859,40.1371078491211,3.74999094009399,,55.0812911987305,2.60920023918152,701.0,12.8878450393677,49.0133743286133,1.76668429374695,11.9885530471802,0.197826385498047,31.0,41.0995178222656,9.56334209442139,40.2656517028809,2.0,0.0,0.5,2135.51782226562,10.1479082107544,11.3707103729248,0.0,2038.60131835938,4.0,8.28730201721191,0.14735908806324,221.184646606445,1513.23364257812,4.34345674514771,0.25,362.994262695312,0.285111904144287,0.0,1.369793176651,0.0,239.056640625,93.4508895874023,13.7666568756104,-0.467907637357712,11.0,2.91153860092163,912.858032226562,1.23442685604095,-0.0464648604393005,2.15002489089966,5.35911321640015,50.5950927734375,397.645904541016,1.07262468338013,0.811168670654297,1.42089140415192,0.0,652.59130859375,1.78999996185303,2.5055718421936,24.7497043609619,0.335410207509995,0.444444447755814,0.079460509121418,105.034645080566,15.39,88.2129364013672,1.82260000705719,1.0,-144.769485473633,6.18549346016647,1.14367580413818,7.0,5.0,123.04,3.02958579881657,-14.3761148452759,1.40583395957947,0.0,7.0,0.0,0.800000011920929,0.626493692398071
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,6.125,-0.0212392676621675,0.00119537499267608,5.85400772094727,2.51999998092651,-0.00484593026340008,5.62979984283447,4.0,1.0,0.81649661064148,0.114080764353275,-0.00194008101243526,0.314891427755356,0.0,0.760079681873322,3.30192732810974,1.79999995231628,0.0,0.0,0.0277777779847383,1.13807117938995,5.65685415267944,-0.026567917317152,1.0,0.243791356682777,0.0,0.0,36.1110992431641,0.0284601077437401,58.0,0.197177410125732,0.155508920550346,0.0,111.272834777832,0.163530826568604,-0.360429763793945,0.243000000715256,0.0,-89.8380126953125,0.0,0.0833333358168602,-20.421817779541,0.0,0.16666667163372,0.473202139139175,0.127020955085754,0.0,0.0,6.9924488067627,6.86355066299438,0.0,0.262934893369675,0.0,0.642568528652191,0.0,0.0,0.502358794212341,0.518788635730743,36.0,1.0,102.071997642517,0.0611703544855118,0.683557331562042,0.0,32.5192,0.0,0.9744,0.577350258827209,0.262177765369415,1.7727757692337,0.0,0.333333343267441,0.0,0.0,169.020004272461,1.4267463684082,15.9949169158936,3.85029458999634,9.13445663452148,0.0,235.417083740234,8.49827766418457,1.30473780632019,46.25,10.9965543746948,0.333333343267441,62.0,4.33396482467651,7.99655437469482,0.0,11.8500003814697,0.446386635303497,15.0,17.1295509338379,2.33364915847778,2.49827718734741,0.0,0.0,0.0,425.971496582031,1.5915322303772,7.39219903945923,0.0,281.844970703125,6.0,0.893088161945343,0.269748449325562,62.2747650146484,71.7566528320312,0.474321842193604,0.0,50.2785911560059,0.357431501150131,0.0,0.0,0.0,88.7666702270508,12.53928565979,5.92834758758545,-0.288578391075134,8.0,0.308288514614105,251.343307495117,0.0,-0.0655991286039352,0.0569202154874802,4.66230869293213,39.4649047851562,200.039505004883,0.00672972248867154,0.756208658218384,0.0,0.0,161.505294799805,1.89999997615814,0.17076064646244,19.0430870056152,0.0,0.400000005960464,0.0,75.8952560424805,6.125,34.6406059265137,-0.356400012969971,0.0,-27.9676818847656,2.52,15.369514465332,2.0,0.0,46.25,1.8,-6.35756397247314,1.23773872852325,0.0,2.0,0.0,0.666666686534882,0.0707517489790916
+InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,13.4320983886719,-0.327829599380493,0.0352605767548084,0.491402953863144,5.76000022888184,0.0792026743292809,12.7799024581909,3.0,0.0,2.61252236366272,0.276840150356293,0.179964393377304,0.166064456105232,0.0684653222560883,4.58618640899658,2.9685697555542,2.87970614433289,0.0,4.0,0.174180537462234,6.51299381256104,8.82600879669189,-0.339133769273758,4.0,0.21126925945282,1.0,1.0,70.4076995849609,0.294904977083206,246.0,1.37785613536835,2.3014349937439,2.0,235.603408813477,2.72827172279358,-0.31495663523674,1.14199995994568,0.078567422926426,-325.298767089844,0.0,0.303080826997757,-34.880199432373,0.200000002980232,0.564138054847717,0.350962847471237,1.99515628814697,6.0,2.0,19.44407081604,27.2180652618408,0.63245552778244,0.349006235599518,1.0,0.496547013521194,0.0,0.222222222222222,0.529517292976379,0.685584902763367,86.0,0.0,261.644995689392,0.026949780061841,0.70807957649231,1.0,67.728,0.0,2.2795,1.17394018173218,0.229567691683769,2.12228751182556,0.0,4.42733764648438,0.275708943605423,0.0,512.059997558594,5.0944881439209,34.9693794250488,10.2069883346558,33.5239028930664,1.0,369.106262207031,25.1182308197021,3.79892492294312,,39.7356758117676,2.49990367889404,507.0,10.6768608093262,39.1227722167969,1.55003225803375,11.9985275268555,0.22805443406105,27.0,34.6139297485352,6.26085758209229,42.0643920898438,1.0,0.0,0.0,2070.79956054688,4.74610614776611,11.4904689788818,3.0,1913.92236328125,6.0,3.47922301292419,0.200327754020691,108.744102478027,1506.08862304688,2.80981612205505,0.0,150.143508911133,0.503452956676483,0.0,1.0628536939621,0.0,-3.23181533813477,49.7595176696777,5.90201854705811,-0.695119976997375,9.0,1.77165150642395,646.135375976562,0.90000730752945,-0.0745343193411827,1.07084047794342,4.63373327255249,47.4920234680176,232.371597290039,0.450626760721207,0.78873074054718,0.577621519565582,0.0,320.836608886719,2.00999999046326,0.646127700805664,12.6118240356445,0.0,0.444444447755814,0.135417431592941,98.8687362670898,13.4320987654321,110.256507873535,1.41250002384186,2.0,-152.231704711914,5.76,2.63686084747314,3.0,4.0,76.54,2.87970615243343,-16.3230609893799,1.11004781723022,0.0,5.0,0.0,0.800000011920929,0.512093722820282
+InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,16.3718814849854,-0.454382598400116,0.194017708301544,1.4565304517746,7.31985712051392,-0.00527224410325289,11.0357866287231,3.0,0.0,3.23993349075317,0.421124428510666,0.303887844085693,0.309516489505768,0.0456435456871986,5.73395729064941,4.15956974029541,3.62130188941956,0.0,5.0,0.0631025731563568,8.35338401794434,9.96413612365723,-0.180739358067513,6.0,0.20379738509655,2.0,0.0,76.3840026855469,0.0876165553927422,256.0,1.17084240913391,1.79791593551636,2.0,147.265991210938,2.12799715995789,-0.374778240919113,0.0769999995827675,0.117851130664349,-262.848297119141,0.0,0.253933906555176,-30.0493087768555,0.200000002980232,0.321975260972977,0.500820517539978,0.810360014438629,6.0,2.0,28.0657253265381,37.7592353820801,1.09204828739166,0.122349351644516,0.0,0.70937716960907,0.0,0.238095238095238,0.413810878992081,1.26613461971283,100.0,0.0,260.163993835449,0.0412790775299072,0.720990002155304,0.0,71.1122,0.0,1.5879,1.30111408233643,0.482982724905014,3.41575789451599,0.0,4.25141477584839,0.414325267076492,0.0,1141.06005859375,5.9467568397522,16.0062847137451,5.47889089584351,23.8178520202637,2.0,403.456146240234,24.0172805786133,4.19391441345215,,33.7606239318848,2.66791248321533,735.0,11.8807916641235,36.3140907287598,1.5664256811142,11.9884958267212,0.209937706589699,38.0,42.0502738952637,6.38258934020996,38.8714981079102,1.0,0.0,0.16666667163372,2020.59594726562,4.6164813041687,11.1336193084717,5.0,2108.85620117188,4.0,3.13614439964294,0.198774933815002,182.14729309082,2047.97839355469,2.27128291130066,0.516459047794342,325.106292724609,0.29062283039093,0.0,4.06585550308228,0.0,212.193496704102,88.865493774414,10.5992584228516,-0.51871931552887,13.0,1.29280471801758,904.430969238281,4.62200880050659,-0.0593009628355503,0.69880086183548,4.5610728263855,50.9664688110352,359.459503173828,2.14113807678223,0.796202600002289,0.323824316263199,0.0,641.582702636719,2.33999991416931,0.567105054855347,20.9171619415283,0.0,0.5,0.120946258306503,103.269332885742,16.3718820861678,74.6234283447266,0.900200009346008,3.0,-133.191925048828,7.31985731272295,3.21658778190613,6.0,5.0,59.08,3.62130177514793,-15.2267503738403,1.39761412143707,0.0,6.0,0.0,1.0,0.697533071041107
+InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,15.3900003433228,-0.0880661234259605,0.104042679071426,3.57398080825806,6.18549346923828,-0.0435420349240303,11.4301786422729,2.0,2.0,4.62356662750244,0.167016819119453,-0.00631338218227029,0.193648353219032,0.0,5.86200761795044,6.93297576904297,3.36596059799194,0.0,2.0,0.109221681952477,7.35163402557373,8.69058513641357,-0.0152223883196712,2.0,0.191972494125366,0.0,2.0,76.3860015869141,0.198461979627609,306.0,2.42541885375977,2.76627659797668,0.0,202.571990966797,2.79258990287781,-0.358425915241241,3.8840000629425,0.0,-310.496765136719,1.0,0.143943905830383,-34.9670295715332,0.142857149243355,0.345369756221771,0.49917283654213,0.339073300361633,3.0,0.0,20.7445182800293,29.9472007751465,0.0,0.276731729507446,0.0,0.609566390514374,0.0,0.1,0.453910619020462,0.934326589107513,98.0,2.0,285.064992904663,0.0387616567313671,0.804376721382141,2.0,79.0426,0.0,5.2574,1.79397916793823,0.313877642154694,2.21343517303467,0.144337564706802,4.83240985870361,0.734156131744385,1.54066956043243,1027.05004882812,4.87365961074829,34.970157623291,8.02751731872559,36.3344345092773,0.0,419.235809326172,24.9000301361084,3.66019463539124,52.8199996948242,38.8552474975586,2.21019387245178,706.0,12.2996616363525,54.7174377441406,1.25035417079926,11.9985179901123,0.233754083514214,36.0,43.0394821166992,7.14611101150513,35.388484954834,1.0,0.0,0.0,2178.38159179688,6.04443788528442,10.8565378189087,1.0,2131.93432617188,6.0,4.62678146362305,0.142971158027649,164.091278076172,1527.48059082031,2.782062292099,0.0,251.514587402344,0.390433579683304,5.0,2.11710906028748,6.0,113.694557189941,62.5080184936523,10.434383392334,-0.59844583272934,10.0,1.86355423927307,795.261413574219,1.13216090202332,-0.0673948153853416,0.898856818675995,5.49451732635498,55.078067779541,316.266540527344,1.18922638893127,0.808027505874634,0.389593929052353,0.0,484.7646484375,2.45000004768372,1.19112622737885,20.1110420227051,0.125,0.5,0.249260321259499,99.6027297973633,15.39,105.102157592773,0.582300007343292,5.0,-161.097686767578,6.18549346016647,7.91523313522339,3.0,2.0,52.82,3.36596055514974,-18.1422424316406,1.26696109771729,0.0,3.0,1.0,1.0,0.254031389951706
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,7.11111116409302,-0.0197718162089586,0.0264245308935642,12.8754768371582,2.72222232818604,-0.0144942896440625,6.54893445968628,3.0,1.0,1.47827804088593,0.0726656317710876,0.00738464342430234,0.386068791151047,0.0,1.55802857875824,1.65096366405487,1.70414197444916,0.0,0.0,0.0240562614053488,2.07593297958374,5.85380077362061,0.00387056428007782,0.0,0.209964692592621,0.0,0.0,41.125301361084,0.0588708110153675,67.0,0.69114488363266,0.549603521823883,0.0,96.2535858154297,0.577073276042938,-0.36041197180748,1.73000001907349,0.0,-62.4897384643555,0.0,0.0680413842201233,-15.0761613845825,0.0,0.20412415266037,0.555209636688232,3.00363564491272,0.0,0.0,10.9320697784424,10.8312549591064,0.0,0.190630003809929,0.0,0.724915146827698,0.0,0.0,0.527316629886627,0.470629304647446,42.0,1.0,112.086997032166,0.0497392527759075,0.680061638355255,0.0,37.5808,0.0,2.009,0.760079681873322,0.210525363683701,2.52833914756775,0.0,1.65096366405487,0.16666667163372,0.0,289.010009765625,1.81676292419434,15.9949169158936,3.84754252433777,9.77446937561035,0.0,276.437377929688,9.33209228515625,1.33160018920898,20.2299995422363,12.6641836166382,0.504473328590393,84.0,5.67926454544067,10.6641836166382,0.0680413842201233,11.8900003433228,0.555112063884735,19.0,21.5499305725098,2.96164059638977,4.66418409347534,0.0,0.0,0.0,601.582214355469,2.26856184005737,8.25300312042236,2.0,459.842041015625,4.0,1.49049186706543,0.335458278656006,88.7539520263672,155.813430786133,0.725598752498627,0.333333343267441,57.6208267211914,0.275084853172302,0.0,2.18224716186523,0.0,157.397918701172,19.0636253356934,6.08975410461426,-0.178590536117554,7.0,0.430706411600113,227.165328979492,3.14734530448914,-0.0430864319205284,0.136375516653061,4.82996511459351,32.4801788330078,253.651504516602,0.17305251955986,0.790035307407379,0.0240562614053488,0.0,164.675598144531,2.23000001907349,0.363210737705231,17.4040184020996,0.0,0.400000005960464,0.0833333358168602,73.4677124023438,7.11111111111111,33.6796188354492,1.73310005664825,0.0,-21.865478515625,2.72222222222222,19.4766387939453,1.0,0.0,20.23,1.70414201183432,-5.27522563934326,1.29305160045624,0.0,1.0,0.0,0.666666686534882,0.0577729977667332
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,10.0833330154419,-0.398548871278763,0.109318599104881,2.14069247245789,4.296875,0.249255999922752,8.85893249511719,0.0,0.0,1.25592231750488,0.260687798261642,-0.252439826726913,0.301547676324844,0.0,2.40841889381409,0.0,3.515625,0.0,2.0,0.0226804614067078,2.43677186965942,2.30940103530884,0.194190248847008,4.0,0.166444361209869,3.0,0.0,38.7957992553711,0.0546201802790165,114.0,0.464261829853058,0.732688903808594,1.0,77.5393753051758,0.645101487636566,-0.349194437265396,1.24000000953674,0.0,-98.8641662597656,0.0,0.0680413842201233,-18.4905242919922,0.0,0.184195280075073,0.377461671829224,0.00504099996760488,4.0,2.0,22.0108985900879,21.5837516784668,0.825481832027435,0.191850289702415,0.0,0.823989808559418,0.0,0.166666666666667,0.451324701309204,1.05060255527496,56.0,0.0,160.083995819092,0.0342791229486465,0.728322267532349,0.0,41.265,0.0,1.047,1.18972265720367,0.435746371746063,2.67139053344727,0.0,2.38110160827637,0.0,0.0,544.039978027344,2.97274971008301,15.9989643096924,5.2190957069397,15.0978765487671,0.0,367.213897705078,14.3246440887451,1.64266431331635,44.7599983215332,20.9801425933838,1.33633148670197,202.0,7.57215070724487,14.9925518035889,0.291257828474045,11.9967775344849,0.273766398429871,26.0,26.6231021881104,4.05795669555664,15.2093982696533,1.0,0.0,1.19055080413818,660.572082519531,2.92510581016541,7.69288969039917,5.0,558.152465820312,0.0,1.58915197849274,0.204412758350372,159.915603637695,429.277130126953,1.2160941362381,0.57235711812973,203.895416259766,0.176010176539421,2.0,0.94494080543518,0.0,285.460388183594,43.9449920654297,6.65271186828613,-0.224416300654411,3.0,0.584344267845154,561.695739746094,4.44007921218872,-0.041972491890192,0.368961304426193,3.8557140827179,33.5918197631836,362.999786376953,0.968446016311646,0.83355563879013,0.0523368380963802,3.0,462.83154296875,1.89999997615814,0.414266437292099,15.1012964248657,0.0,0.5,0.0,73.3252563476562,10.0833333333333,34.1591300964355,-0.0710000023245811,1.0,-43.5535354614258,4.296875,2.33117032051086,4.0,2.0,44.76,3.515625,-8.14580059051514,1.26453268527985,0.0,4.0,0.0,1.0,0.582213878631592
+InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,12.0714282989502,-0.201913923025131,0.0288905370980501,1.54699814319611,5.77777767181396,-0.0171118266880512,11.8533372879028,4.0,1.0,1.99129748344421,0.302222281694412,0.130103036761284,0.191826179623604,0.0,2.0913462638855,3.30192732810974,3.96000003814697,0.0,4.0,0.0277777779847383,2.50172114372253,6.29469060897827,-0.0985023230314255,2.0,0.108835652470589,1.0,0.0,60.7728004455566,0.0684433579444885,189.0,0.777153849601746,0.640596330165863,1.0,179.350433349609,0.700585782527924,-0.293244421482086,0.83899998664856,0.0,-204.923522949219,0.0,0.0833333358168602,-21.9510250091553,0.0,0.142258897423744,0.582140624523163,0.692390382289886,7.0,0.0,17.50927734375,24.9450492858887,0.333333343267441,0.334462463855743,0.0,0.594366431236267,0.0,0.285714285714286,0.570583403110504,0.679115533828735,64.0,0.0,248.014995574951,0.0354741290211678,0.788285791873932,1.0,57.9327,1.0,2.4742,0.964203774929047,0.252323150634766,2.27378034591675,0.0,0.965489387512207,0.16666667163372,0.0,443.049987792969,2.72527766227722,78.9183349609375,9.2371072769165,59.5270042419434,1.0,394.02734375,21.5350666046143,2.07069683074951,41.5699996948242,31.9350109100342,1.09986639022827,333.0,9.53707218170166,30.9622116088867,0.664820194244385,11.8500003814697,0.256584703922272,25.0,30.0287227630615,4.76911449432373,19.6457843780518,0.0,0.0,0.0,1060.73010253906,3.53276348114014,9.65217590332031,0.0,924.940490722656,6.0,2.18402051925659,0.264469027519226,116.196060180664,635.042114257812,1.08266484737396,0.333333343267441,132.764144897461,0.405633568763733,0.0,1.34275674819946,0.0,83.4480361938477,43.9909019470215,6.93503856658936,-0.463471740484238,11.0,0.794103801250458,505.193725585938,1.3811993598938,-0.0496462248265743,0.357253581285477,4.64215755462646,37.635871887207,262.798492431641,0.342449277639389,0.891164362430573,0.145927682518959,0.0,300.270202636719,1.89999997615814,0.547590792179108,15.6848478317261,0.0,0.444444447755814,0.0186339002102613,48.1215667724609,12.0714285714286,79.2996063232422,0.832099974155426,0.0,-90.6067199707031,5.77777777777778,2.93020367622375,4.0,4.0,41.57,3.96,-9.70562171936035,1.40504717826843,0.0,4.0,0.0,0.800000011920929,0.343046694993973
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,11.1111106872559,-0.0393045656383038,0.000533501442987472,3.26511812210083,4.34911251068115,-0.0116993337869644,13.7782878875732,7.0,0.0,2.49744319915771,0.184248551726341,-0.0403198376297951,0.18121649324894,0.0,3.83049893379211,6.71303987503052,2.20415234565735,0.0,0.0,0.0642499551177025,5.9078803062439,16.7830562591553,0.0541238822042942,3.0,0.121707074344158,0.0,0.0,72.4266967773438,0.114339932799339,226.0,0.835825800895691,1.06333565711975,0.0,145.670639038086,1.33825814723969,-0.303382873535156,-0.0230000000447035,0.0,-163.268920898438,0.0,0.191638320684433,-19.5562496185303,0.0,0.485667705535889,0.545824527740479,0.405641615390778,0.0,0.0,12.0252771377563,28.2509574890137,0.0,0.363687515258789,0.0,0.684176981449127,0.0,0.0,0.568391442298889,0.766831457614899,88.0,0.0,198.163995742798,0.0555668883025646,0.991508066654205,0.0,68.0738,0.0,2.5524,1.24401688575745,0.182619825005531,2.49685311317444,0.0,5.5365195274353,0.16666667163372,0.0,601.030029296875,5.09853601455688,14.0050935745239,11.2740840911865,17.079963684082,0.0,405.105010986328,18.6647415161133,4.59668731689453,,27.3294811248779,3.14484739303589,413.0,8.64336585998535,26.4956665039062,2.18630528450012,11.8500003814697,0.269789904356003,27.0,33.5147247314453,5.07798194885254,19.3847179412842,0.0,0.5,0.0,1841.34167480469,3.89264726638794,9.54665756225586,0.0,1757.20092773438,11.0,2.660893201828,0.110724419355392,145.554244995117,1222.07946777344,1.85645461082458,0.0,163.138473510742,0.315823048353195,0.0,0.0,0.0,169.900039672852,42.2361679077148,11.8214988708496,-0.353977233171463,16.0,1.37801265716553,516.963317871094,0.0,-0.0423991680145264,0.744451701641083,5.7827615737915,45.1859970092773,315.570678710938,0.00735073629766703,0.878292918205261,0.430994957685471,0.0,353.694366455078,2.55999994277954,0.488216191530228,25.6297454833984,0.0,0.5,0.0430331490933895,56.1363334655762,11.1111111111111,67.189323425293,-0.636900007724762,0.0,-75.3063735961914,4.3491124260355,5.3714747428894,3.0,0.0,64.93,2.20415224913495,-9.02015018463135,1.29683578014374,0.0,3.0,0.0,1.0,0.107339143753052
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,6.125,-0.0817670300602913,0.201707541942596,1.24197447299957,2.08264470100403,0.0183147843927145,5.3598461151123,0.0,0.0,1.20710682868958,0.0738972947001457,0.00603675283491611,0.278795808553696,0.0,1.45710682868958,6.08364343643188,1.79999995231628,0.0,0.0,0.125,1.20710682868958,0.0,0.000423653342295438,0.0,0.0,0.0,0.0,29.5526008605957,0.25,52.0,1.70710682868958,2.06066012382507,0.0,19.4038181304932,1.70710682868958,-0.348017334938049,0.736000001430511,0.0,-10.8158550262451,0.0,0.0883883461356163,-0.563344717025757,0.0,0.176776692271233,0.538484215736389,4.32681608200073,0.0,0.0,20.131311416626,8.78659057617188,0.0,0.1396224796772,0.0,0.938404619693756,0.0,0.0,0.546855926513672,0.523074805736542,38.0,0.0,98.0839977264404,0.032163180410862,0.494674324989319,0.0,35.0522,0.0,1.2055,1.20710682868958,0.526395976543427,1.4943026304245,0.25,0.0,0.0,0.0,520.010009765625,1.50888347625732,14.003077507019,2.78442215919495,8.35998821258545,0.0,315.020751953125,8.66474056243896,1.03033006191254,,11.3323707580566,0.353553384542465,59.0,6.24264049530029,7.16618537902832,0.0,11.8999996185303,0.624312400817871,24.0,24.0886878967285,4.41421365737915,2.0,0.0,0.0,0.0,598.176391601562,4.8284273147583,9.09475421905518,2.0,362.544189453125,0.0,2.91421365737915,0.0744587928056717,93.1254653930664,89.37109375,2.06066012382507,0.5,51.9089393615723,0.0615953654050827,3.0,3.70107173919678,1.0,276.213104248047,18.6447334289551,3.19181180000305,-0.0343337878584862,0.0,1.45710682868958,175.595275878906,0.0,-0.00178827822674066,0.5,6.49412488937378,10.6954135894775,295.616943359375,1.08112144470215,1.0,0.0,0.0,164.779418945312,2.11999988555908,1.70710682868958,10.1320686340332,0.353553384542465,0.25,0.0,0.0,6.125,6.11260509490967,-2.08010005950928,5.0,-3.40721893310547,2.08264462809917,0.0,0.0,0.0,0.0,1.8,-0.177465289831161,1.61173605918884,0.0,0.0,0.0,0.333333343267441,0.113983675837517
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,6.0,-0.0697282329201698,0.228781029582024,0.0,2.22222232818604,-0.104592353105545,3.04859519004822,0.0,0.0,1.33333337306976,0.23259262740612,0.0697282329201698,0.288178026676178,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,30.7637996673584,0.0,24.0,1.94381725788116,0.0,0.0,238.157852172852,0.0,-0.173516392707825,2.57599997520447,0.0,-134.406509399414,0.0,0.0,-33.6016273498535,0.0,0.0,0.653027057647705,5.75616073608398,6.0,2.0,3.86641407012939,2.9335560798645,0.0,0.112280711531639,0.0,0.133803933858871,0.0,0.2,0.760885655879974,0.0755134448409081,22.0,0.0,165.833995819092,0.0109763788059354,0.564376294612885,4.0,30.988,0.0,2.5938,0.666666686534882,0.484874278306961,0.878538131713867,0.0,1.0,0.333333343267441,0.0,19.0400009155273,0.0,34.9720077514648,1.47259628772736,36.8510131835938,0.0,274.946807861328,12.8069496154785,0.0,0.0,29.2324562072754,0.0,29.0,5.69027423858643,34.8510131835938,0.0,11.998706817627,0.25,8.0,13.5735864639282,2.95194792747498,0.0,0.0,0.0,0.0,342.378082275391,2.99647283554077,9.74158191680908,2.0,172.777877807617,0.0,1.71428573131561,0.354643374681473,10.1150093078613,0.0,0.0,0.0,5.70849609375,0.866196095943451,0.0,0.0,0.0,-201.368896484375,6.88447856903076,0.829767644405365,-0.488845497369766,0.0,0.0,155.168701171875,0.0,-0.122211374342442,0.0,6.56798601150513,36.6195487976074,36.7889671325684,0.697460770606995,1.0,0.0,2.0,20.7621822357178,1.24000000953674,0.857142865657806,3.01792049407959,0.0,0.333333343267441,0.551020383834839,0.0,6.0,65.4807434082031,2.39919996261597,0.0,-36.9546432495117,2.22222222222222,15.4901466369629,0.0,1.0,0.0,3.0,-9.23866081237793,1.89878702163696,0.0,0.0,0.0,0.5,0.20918470621109
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,22.6800003051758,-0.271676242351532,0.0881534516811371,0.261358678340912,9.87128162384033,-0.000114276852400508,19.3002853393555,9.0,0.0,4.28947687149048,0.267452269792557,0.0854881331324577,0.167199179530144,0.407229274511337,6.53918361663818,12.9015808105469,5.79561042785645,0.0,7.0,0.580476403236389,8.57184410095215,18.8104515075684,-0.148586750030518,3.0,0.143853798508644,2.0,2.0,118.437103271484,0.635506510734558,680.0,2.40368151664734,2.63956999778748,1.0,363.124328613281,3.07159948348999,-0.310028731822968,3.89199995994568,0.496193736791611,-700.8251953125,0.0,1.11689782142639,-48.5838279724121,0.0,1.35620033740997,0.451672047376633,11.8122816085815,6.0,2.0,27.0609321594238,76.320556640625,0.534522473812103,0.30848553776741,0.0,0.504997789859772,0.0,0.233333333333333,0.455546587705612,0.974639236927032,146.0,0.0,397.151989936829,0.0319063439965248,0.751866400241852,2.0,107.954,0.0,6.17798,2.51029205322266,0.388964354991913,3.22699165344238,0.16666667163372,7.59643507003784,0.365450888872147,2.6198399066925,1645.06005859375,7.76993560791016,34.969856262207,14.3719062805176,46.1089019775391,0.0,628.052795410156,35.7301216125488,6.08528327941895,59.3199996948242,55.2136192321777,3.56999564170837,2244.0,16.9452991485596,47.2761383056641,2.44967555999756,11.8500003814697,0.160559579730034,47.0,59.2550659179688,9.54046726226807,52.6226997375488,2.0,0.0,0.200000002980232,2695.203125,8.22262954711914,10.3236637115479,2.0,2598.23974609375,12.0,5.04648208618164,0.138510793447495,271.76025390625,2520.44677734375,3.29991459846497,0.5,524.493774414062,0.495002180337906,1.0,2.62408518791199,3.0,7.33260822296143,174.527801513672,17.1701278686523,-0.955347776412964,13.0,2.28256034851074,1415.80224609375,3.7276782989502,-0.0662282854318619,1.07736527919769,4.57111835479736,71.9897232055664,370.456939697266,1.70138680934906,0.856146216392517,0.520017266273499,3.0,714.97705078125,3.22000002861023,1.80074167251587,23.4058971405029,0.16666667163372,0.466666668653488,0.213089123368263,105.528450012207,22.68,266.381195068359,3.4368999004364,0.0,-514.112243652344,9.87128177393186,1.6141117811203,4.0,7.0,59.32,5.3890306122449,-35.6401863098145,1.29618299007416,0.0,4.0,0.0,0.875,0.558789670467377
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,16.3718814849854,-0.232851639389992,0.119197033345699,1.06740403175354,6.84000015258789,-0.0349109284579754,12.5591812133789,4.0,1.0,3.81979632377625,0.157485395669937,0.091221734881401,0.340757101774216,0.0559016987681389,4.62952470779419,4.35397911071777,4.4963264465332,0.0,5.0,0.0600526407361031,6.47435474395752,8.45763683319092,-0.0585300773382187,4.0,0.0931425541639328,1.0,1.0,82.8514022827148,0.0746473297476768,305.0,1.87243902683258,1.86849462985992,0.0,174.813949584961,2.107017993927,-0.387899845838547,2.32299995422363,0.144337564706802,-327.683166503906,1.0,0.16666667163372,-24.8524188995361,0.0,0.249296993017197,0.418707966804504,2.34794330596924,8.0,4.0,28.3665542602539,45.5869827270508,0.333333343267441,0.155034393072128,0.0,0.69413697719574,0.0,0.238095238095238,0.378269731998444,1.30113756656647,102.0,1.0,277.625993728638,0.0412493608891964,0.803851842880249,1.0,76.6008,2.0,2.9161,2.32824087142944,0.502289533615112,4.27963018417358,0.288675129413605,2.10257887840271,0.636082768440247,1.4622209072113,1469.06005859375,4.782310962677,34.9688529968262,6.78253364562988,30.3416557312012,1.0,518.308288574219,25.1389274597168,3.61370658874512,60.1699981689453,37.5021171569824,2.35476040840149,802.0,12.814884185791,35.7742614746094,1.45804238319397,11.9943561553955,0.206901207566261,42.0,46.3934478759766,7.06704139709473,32.7127952575684,0.0,0.0,0.0,2016.54553222656,6.42242479324341,10.5402278900146,4.0,1840.57885742188,6.0,3.476322889328,0.112210899591446,226.747970581055,1753.09838867188,2.07447123527527,1.5,425.031829833984,0.30586302280426,1.0,2.93766689300537,3.0,221.915374755859,101.599685668945,13.4745864868164,-0.573330461978912,7.0,1.34212267398834,1071.33959960938,3.04879641532898,-0.0434830039739609,0.743900299072266,6.04577732086182,48.4282150268555,396.729309082031,1.49701714515686,0.906857430934906,0.38742607831955,2.0,743.656433105469,2.33999991416931,1.84972977638245,23.5757942199707,0.288675129413605,0.444444447755814,0.258731633424759,53.2350006103516,16.3718820861678,99.9137344360352,1.53229999542236,2.0,-187.285095214844,6.84,1.65573954582214,4.0,5.0,60.17,4.49632653061224,-14.2042331695557,1.29926717281342,0.5,5.0,0.0,0.800000011920929,0.418490797281265
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,10.0,-0.215917870402336,0.0597588047385216,2.36440300941467,5.76000022888184,0.0902719870209694,8.42137336730957,0.0,1.0,0.98559856414795,0.303577095270157,0.0347242802381516,0.380479037761688,0.0,0.643950521945953,0.0,5.53086423873901,0.0,3.0,0.0,0.638071179389954,0.0,-0.0830821320414543,2.0,0.219807043671608,1.0,0.0,40.3573989868164,0.0,96.0,0.444746911525726,0.195091232657433,0.0,159.342224121094,0.135339453816414,-0.32415696978569,1.63300001621246,0.0,-158.261428833008,1.0,0.0,-23.2238101959229,0.0,0.0,0.667650640010834,0.946145296096802,10.0,0.0,16.448070526123,19.08909034729,0.5,0.169821619987488,1.0,0.60480135679245,0.0,0.333333333333333,0.669848322868347,0.600699067115784,38.0,1.0,152.13399887085,0.0399512089788914,0.92638772726059,0.0,43.6968,0.0,1.2432,0.577350258827209,0.347837209701538,3.20415616035461,0.0,0.333333343267441,0.0,0.0,271.049987792969,0.977283895015717,31.972677230835,4.71396636962891,18.3966674804688,0.0,314.570098876953,14.0557765960693,0.721404492855072,79.4800033569336,16.3291130065918,0.402368932962418,141.0,6.97463417053223,13.6323146820068,0.0833333358168602,11.9985122680664,0.326332598924637,20.0,22.1719303131104,3.84184956550598,8.66633987426758,1.0,0.0,0.0,451.004272460938,2.41096806526184,9.16247272491455,1.0,377.007293701172,0.0,1.40790450572968,0.305621832609177,98.3203887939453,265.070159912109,0.294998288154602,0.598408460617065,97.6534957885742,0.39519864320755,0.0,0.0,0.0,84.5108184814453,35.1117134094238,6.4947247505188,-0.392518073320389,6.0,0.167138949036598,400.46044921875,2.21041893959045,-0.057599414139986,0.0954124182462692,4.5205397605896,39.3319473266602,243.853042602539,0.503251254558563,0.780192971229553,0.025000000372529,0.0,242.199020385742,1.46000003814697,0.314686119556427,16.1081390380859,0.0,0.428571432828903,0.0,88.6251525878906,10.0,64.2460250854492,0.972699999809265,0.0,-63.8102569580078,5.76,11.3474636077881,5.0,3.0,79.48,5.53086419753086,-9.36373043060303,1.68533623218536,0.333333343267441,5.0,2.0,0.75,0.279083609580994
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,15.3900003433228,-0.357576221227646,0.0920369252562523,0.926257967948914,6.63520431518555,0.293909937143326,15.5750312805176,4.0,0.0,3.80316400527954,0.324238181114197,-0.354140281677246,0.148227736353874,0.0,4.96548461914062,4.11402320861816,3.55555558204651,,5.0,0.0417532026767731,5.25096607208252,6.5518536567688,0.258502542972565,6.0,0.11457933485508,2.0,,84.1751022338867,0.0595027692615986,306.0,4.74324178695679,4.57761096954346,1.0,144.937072753906,2.79526042938232,-0.347426176071167,2.2590000629425,0.0,-251.340377807617,0.0,0.138888895511627,-20.6926536560059,0.0,0.280444771051407,0.385207951068878,0.72948682308197,8.0,0.0,27.094898223877,47.5896530151367,0.333333343267441,0.319801509380341,,0.738471925258636,,0.25,0.529520690441132,1.28060960769653,96.0,0.0,305.235999107361,0.0440447144210339,0.93858164548874,0.0,79.918,2.0,2.6501,1.58864283561707,0.458766788244247,2.30865168571472,0.176776692271233,2.38110160827637,0.242833852767944,0.0,814.090026855469,4.87221908569336,31.9730739593506,11.8329019546509,40.3092918395996,1.0,490.694122314453,40.5249900817871,3.68945693969727,130.029998779297,54.220458984375,2.57483100891113,728.0,12.9795970916748,48.3471717834473,1.72535836696625,11.9885759353638,0.18721716105938,33.0,42.071102142334,9.6092185974121,37.1948661804199,1.0,0.0,0.5,2035.63879394531,10.0795593261719,11.3380661010742,0.0,2011.57348632812,5.0,8.13727188110352,0.144377589225769,226.806976318359,1496.37646484375,4.12775993347168,0.25,393.313781738281,0.261528044939041,0.0,1.31000518798828,0.0,264.319061279297,102.324508666992,13.527458190918,-0.453524798154831,11.0,2.71691417694092,961.045532226562,0.863054394721985,-0.0373383350670338,1.82020795345306,5.3509521484375,45.101936340332,409.256134033203,1.43347799777985,0.885420680046082,1.13288271427155,0.0,709.705200195312,1.57000005245209,2.45992827415466,24.4092826843262,0.335410207509995,0.5,0.0501469224691391,63.4990882873535,15.39,80.3231430053711,0.854099988937378,1.0,-139.291137695312,6.63520408163265,0.378553003072739,7.0,5.0,133.44,3.55555555555556,-11.4677276611328,1.37349545955658,1.0,8.0,0.0,1.0,0.504751443862915
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,14.0,-0.177168428897858,0.0756722167134285,1.08859395980835,7.3125,0.144861578941345,12.274884223938,0.0,0.0,1.44837236404419,0.261192947626114,-0.0708579793572426,0.356440603733063,0.0,2.0526397228241,0.94494080543518,7.03999996185303,0.0,7.0,0.0,2.8844633102417,3.91332173347473,-0.00427625421434641,2.0,0.0529440268874168,0.0,0.0,63.1865997314453,0.0,142.0,0.913992822170258,1.32603025436401,1.0,83.8342437744141,1.81865477561951,-0.267503768205643,2.88199996948242,0.0,-79.05908203125,0.0,0.0,-9.63525199890137,0.0,0.0,0.473792552947998,3.98361682891846,14.0,3.0,30.3617610931396,41.037841796875,0.0,0.175915375351906,1.0,0.829042792320251,0.0,0.538461538461538,0.412126153707504,0.781820893287659,58.0,0.0,194.193997383118,0.0246280021965504,0.759527564048767,0.0,64.777,0.0,3.4735,1.21886551380157,0.426416575908661,4.37526750564575,0.0,0.908560276031494,0.117851130664349,0.0,1114.03002929688,2.46288251876831,31.9720726013184,6.97074937820435,21.2622108459473,1.0,464.418670654297,17.1702175140381,1.68591642379761,45.6100006103516,23.2254848480225,0.793148458003998,326.0,10.8562278747559,20.1667728424072,0.272165536880493,11.8900003433228,0.283583015203476,37.0,39.4982376098633,6.37158870697021,21.5020313262939,0.0,0.0,0.0,1109.357421875,5.60686302185059,10.6743192672729,8.0,1069.05310058594,0.0,2.49090623855591,0.276919722557068,199.363189697266,1058.50415039062,1.89851129055023,1.95206499099731,188.007568359375,0.170957207679749,0.0,4.31086349487305,4.0,322.712951660156,81.6421661376953,5.92239284515381,-0.161219567060471,3.0,1.3264023065567,462.449554443359,4.93842363357544,-0.0196484848856926,0.772484064102173,6.00627517700195,21.7123680114746,406.547180175781,0.928867757320404,0.947055995464325,0.31622776389122,2.0,383.390441894531,2.33999991416931,1.04010343551636,12.0771150588989,0.0,0.428571432828903,0.0559016987681389,25.9627685546875,14.0,41.1107559204102,1.99590003490448,3.0,-38.7691078186035,7.3125,6.09747219085693,3.0,7.0,45.61,7.04,-4.72494888305664,1.31233525276184,0.0,3.0,0.0,0.75,0.208113744854927
+InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,22.2908096313477,-0.551568448543549,0.0944943353533745,7.28235483169556,9.0,-0.0241425950080156,14.4469747543335,0.0,0.0,5.07971811294556,0.43393662571907,0.236136689782143,0.342164874076843,0.136930644512177,8.1603889465332,1.02598559856415,5.09342575073242,0.0,7.0,0.0824407413601875,13.446964263916,7.61990022659302,-0.121181078255177,4.0,0.261899322271347,1.0,0.0,89.127700805664,0.107379287481308,346.0,1.70890617370605,2.67664432525635,1.0,317.373626708984,3.63026452064514,-0.315378755331039,3.79699993133545,0.144337564706802,-732.605346679688,0.0,0.128694251179695,-57.992561340332,0.0,0.229547947645187,0.441911846399307,7.99701833724976,4.0,3.0,32.3935203552246,58.0897026062012,0.5,0.172505602240562,1.0,0.56752872467041,0.0,0.259259259259259,0.485082745552063,1.31004774570465,134.0,0.0,379.24499130249,0.057589877396822,0.880534887313843,5.0,85.1307,0.0,3.9521,3.12221479415894,0.358645260334015,4.94324731826782,0.288675129413605,15.1628198623657,0.799125611782074,2.9691801071167,1286.09997558594,7.12264728546143,31.9725723266602,8.13856983184814,41.9068870544434,0.0,541.662963867188,34.9095115661621,6.00067853927612,,56.8059005737305,4.83287715911865,1409.0,15.1015119552612,55.9631538391113,3.38229084014893,11.9985389709473,0.136571735143661,43.0,48.9844818115234,8.74050235748291,73.9738082885742,2.0,0.0,0.0,2993.30590820312,7.08116912841797,12.3979806900024,6.0,3255.21704101562,2.0,4.59855556488037,0.187957257032394,305.643310546875,3564.81762695312,3.59945678710938,0.650697648525238,705.527893066406,0.43247127532959,1.0,1.71158242225647,2.0,99.1133117675781,127.458274841309,31.0151023864746,-0.99828964471817,11.0,2.37747883796692,1693.99768066406,6.76752805709839,-0.0790239572525024,1.67750775814056,3.98278117179871,100.255500793457,416.486938476562,1.36515724658966,0.738100707530975,1.01265168190002,2.0,961.392333984375,2.11999988555908,1.09606504440308,42.262939453125,0.0134987309575081,0.5,0.152135610580444,192.197570800781,22.2908093278464,232.907974243164,2.82789993286133,3.0,-537.630187988281,9.0,1.39240801334381,5.0,7.0,76.85,5.09342560553633,-42.5584526062012,1.28563988208771,0.25,5.0,1.0,1.0,0.971291303634644
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,13.0666666030884,0.0247188322246075,1.75293905613216e-07,1.13444972038269,5.36507940292358,0.0253361593931913,7.61871576309204,3.0,0.0,0.40824830532074,,-0.00217214855365455,0.499711632728577,0.0,0.0,1.5,3.5,0.0,3.0,0.0,0.0,6.2402515411377,-0.204676657915115,0.0,0.0,0.0,0.0,22.3526000976562,0.0,147.0,0.0456435456871986,0.0,6.0,307.245300292969,0.0,,-0.0240000002086163,0.0,-234.123550415039,0.0,0.0,-34.7271156311035,3.1143274307251,0.0,0.482140183448792,1.27938723564148,3.0,0.0,7.04762077331543,14.5112066268921,0.0,0.125216141343117,0.0,0.250993609428406,0.0,0.2,0.481945931911469,0.191259279847145,72.0,0.0,210.080995559692,0.0199387352913618,0.493672311306,0.0,52.908,0.0,2.9808,0.40824830532074,0.269467979669571,3.8071608543396,0.0,1.5,0.0,0.0,114.089996337891,0.0,,3.81155347824097,20.7267780303955,0.0,410.203826904297,18.8193511962891,0.0,102.419998168945,26.3130702972412,0.0,354.0,2.85546183586121,25.9822158813477,0.0,,0.166287913918495,18.0,20.6723785400391,1.08597922325134,23.5636234283447,0.0,0.0,0.0,72.0409851074219,0.509276688098907,,0.0,31.8128147125244,6.0,0.193349167704582,0.171776577830315,42.2339820861816,0.0,0.0,0.0,32.1826591491699,0.749006390571594,0.0,0.0,0.0,-204.286758422852,22.1299419403076,3.35503458976746,-0.570749342441559,15.0,0.0,312.578826904297,0.0,-0.0846581906080246,0.0,,42.9060592651367,102.958534240723,1.33551441194868e-06,1.0,0.0,0.0,78.4552841186523,1.12999999523163,0.0456435456871986,8.17894554138184,0.0,0.333333343267441,0.0,0.0,13.0666666666667,126.033195495605,-1.1311000585556,0.0,-96.0383758544922,5.36507936507936,7.47765588760376,6.0,3.0,137.46,3.5,-14.2451953887939,1.23355412483215,0.0,0.0,0.0,0.5,0.178043529391289
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,11.0,-0.606948912143707,0.09256362169981,1.20215582847595,4.79289960861206,0.545852959156036,7.974280834198,0.0,0.0,2.12078189849854,0.457887351512909,-0.253500878810883,0.347355633974075,0.0,1.92951393127441,0.0,4.44444465637207,1.0,4.0,0.0,1.3216780424118,1.0,-0.153742998838425,4.0,0.160918310284615,3.0,2.0,42.2757987976074,0.0,94.0,0.504617691040039,0.386088639497757,1.0,197.040451049805,0.272350877523422,-0.287472993135452,1.20700001716614,0.0,-248.051681518555,0.0,0.0,-29.8042545318604,0.0,0.0,0.483037501573563,1.06750226020813,11.0,2.0,22.6784496307373,17.7123031616211,1.5,0.17006054520607,0.0,0.497138381004333,0.0,0.4,0.415047079324722,0.62584114074707,46.0,0.0,213.919996261597,0.0335590988397598,0.73873770236969,2.0,42.4985,0.0,2.6804,1.33502495288849,0.356136679649353,2.76991152763367,0.176776692271233,0.0,0.0,0.0,179.070007324219,1.24069023132324,34.970157623291,4.46624135971069,35.1737976074219,0.0,328.784362792969,24.6407566070557,0.901047587394714,54.5699996948242,34.3316535949707,0.40824830532074,168.0,7.6492862701416,22.4316387176514,0.0,11.9985990524292,0.227560520172119,18.0,22.9055519104004,3.57076072692871,22.2203903198242,2.0,0.0,1.5,375.244720458984,2.79270768165588,8.39773941040039,0.0,310.168304443359,0.0,1.21125984191895,0.363705605268478,76.3292694091797,243.106704711914,0.517270445823669,0.25,96.0899353027344,0.502861618995667,0.0,0.5,0.0,-2.24257349967957,34.8180389404297,5.15257215499878,-0.63304603099823,7.0,0.284269422292709,493.280212402344,0.400000005960464,-0.0760626345872879,0.146458253264427,3.13474416732788,42.9539947509766,194.797866821289,0.738128364086151,0.839081704616547,0.0,0.0,245.228530883789,1.12999999523163,0.553819298744202,13.1497411727905,0.0186432246118784,0.5,0.0,63.0539588928223,11.0,77.2080001831055,1.03320002555847,0.0,-97.1961517333984,4.79289940828402,4.38092947006226,4.0,4.0,54.57,4.44444444444444,-11.678448677063,1.25422132015228,0.0,4.0,0.0,1.0,0.62253075838089
+InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,29.5544185638428,-0.513915777206421,0.0294939633458853,2.30624294281006,12.69753074646,0.177283003926277,45.5487670898438,8.0,2.0,6.66292095184326,,0.0135939018800855,0.260620921850204,0.0,7.65622472763062,18.7284889221191,10.0017232894897,0.0,8.0,0.0835064053535461,8.3704481124878,20.1678562164307,-0.0489122979342937,4.0,0.0498696193099022,0.0,0.0,74.0213012695312,0.12972991168499,923.0,1.99808990955353,1.90088188648224,0.0,644.193786621094,1.75991356372833,,10.9490003585815,0.0,-1643.33654785156,0.0,0.238835453987122,-63.126392364502,0.0,0.396553069353104,0.459356099367142,9.34219264984131,7.0,5.0,33.4753456115723,443.226440429688,0.0,0.282413840293884,0.0,0.459009408950806,0.0,0.216216216216216,0.223091185092926,1.17093169689178,182.0,0.0,470.290987014771,0.0313477627933025,0.731961190700531,6.0,120.2498,1.0,6.14620000000001,5.04432916641235,0.397436022758484,11.8709621429443,0.82735025882721,2.6993362903595,0.866025388240814,2.83667850494385,2174.10009765625,8.2292594909668,,32.3343925476074,45.4522171020508,0.0,1131.38403320312,41.8478088378906,6.67625570297241,,68.5800476074219,4.8347601890564,4426.0,19.0046310424805,59.6956214904785,2.99500036239624,,0.0881693810224533,56.0,65.7446517944336,10.6457033157349,48.4770889282227,2.0,0.0,0.0,3067.30712890625,8.73727607727051,,4.0,2934.60424804688,13.0,5.05960083007812,0.163326501846313,650.841613769531,2450.2490234375,2.97998738288879,0.5,1660.294921875,0.540990591049194,0.0,3.41147565841675,2.0,-97.620475769043,1004.43157958984,44.4488220214844,-1.3800653219223,25.0,2.0638587474823,3037.6435546875,1.35937869548798,-0.0530132129788399,1.10510015487671,,100.454277038574,546.573364257812,1.34341371059418,0.95013040304184,0.522680282592773,0.0,1394.30700683594,3.10999989509583,1.96494150161743,37.3278846740723,0.276997476816177,0.5,0.0714285746216774,59.3831024169922,29.554419284149,767.084838867188,3.05649995803833,0.0,-1956.83117675781,12.6975308641975,1.9865540266037,4.0,8.0,48.78,10.0017236426314,-75.1688385009766,1.07988333702087,2.94168281555176,4.0,3.0,1.0,0.735583603382111
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,1.0,0.0,,,0.0833333358168602,0.0,,0.0,0.0,0.0,0.100040391087532,0.0,,0.0,0.0,0.0,0.015625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,27.3439998626709,0.0,12.0,0.0,0.0,0.0,,0.0,-0.100000001490116,0.0,0.0,,0.0,0.0,,0.0,0.0,,10.1531448364258,0.0,0.0,0.0,,0.0,,0.0,,0.0,0.0,,,36.0,0.0,123.896003723145,,0.898494958877563,0.0,27.68,0.0,3.4448,0.444444447755814,,,0.0,0.0,0.0,0.0,24.0400009155273,0.0,31.073802947998,,26.601655960083,0.0,,39.9024810791016,0.0,,0.0,0.0,6.0,5.36656332015991,0.0,0.0,30.8737621307373,,4.0,14.5200004577637,10.8000001907349,0.0,0.0,0.0,0.0,0.0,28.9794406890869,0.100040391087532,0.0,0.0,0.0,38.8800010681152,,,0.0,0.0,0.0,,,0.0,0.0,0.0,,,,,0.0,0.0,,0.0,,0.0,-0.100000001490116,,,,,0.0,0.0,,1.01999998092651,12.960000038147,,0.0,0.0,0.0,,1.0,,-3.18639993667603,0.0,,0.0833333333333333,,4.0,0.0,54.36,0.00694444444444444,,,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.0,-0.0332078598439693,0.0862497314810753,5.05203437805176,4.0,0.0113530382514,3.43605875968933,0.0,0.0,0.0,0.087548516690731,-0.0365978591144085,0.212255924940109,0.0,0.0,2.38110160827637,4.0,0.0,1.0,0.0,0.0,0.0,0.0198230687528849,0.0,0.0,0.0,2.0,25.2765998840332,0.0,24.0,0.0,0.0,0.0,163.795532226562,0.0,-0.1925930082798,2.09899997711182,0.0,-58.061882019043,0.0,0.0,-23.9662399291992,0.0,0.0,0.396196395158768,2.30493116378784,5.0,3.0,5.21282815933228,2.68842339515686,0.0,0.276120752096176,0.0,0.475571900606155,0.0,0.25,0.493265748023987,0.168579682707787,14.0,0.0,106.938997268677,0.0288671273738146,0.919496953487396,2.0,25.713,0.0,1.9777,0.0,0.234743818640709,0.729323863983154,0.0,0.0,0.0,0.0,44.0200004577637,0.353553384542465,34.9701538085938,2.41037583351135,20.4255065917969,0.0,312.331756591797,7.90347480773926,0.0,0.0,6.90347480773926,0.0,20.0,4.12959432601929,5.90347480773926,0.0,11.9986352920532,0.476484477519989,9.0,12.3071718215942,2.19801902770996,8.71275329589844,1.0,0.0,0.0,125.042137145996,1.0765768289566,7.11486625671387,1.0,74.689338684082,1.0,0.534522473812103,0.231378927826881,46.3925704956055,28.1061096191406,0.303045749664307,0.0,16.4451370239258,0.524428069591522,0.0,0.0,0.0,-15.2593374252319,6.64546537399292,2.81602048873901,-0.1858981102705,2.0,0.0,110.714668273926,0.0,-0.0767332836985588,0.0,5.25948715209961,32.9823608398438,148.536209106445,0.296359151601791,1.0,0.0,0.0,52.6527862548828,1.57000005245209,0.0,9.01611995697021,0.0,0.5,0.0,0.0,5.0,51.1585464477539,1.51820003986359,1.0,-18.1345691680908,4.0,35.5269050598145,0.0,1.0,0.0,4.0,-7.48541736602783,1.1242059469223,0.0,0.0,0.0,1.0,0.0772592276334763
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,51.8400001525879,-1.07766318321228,0.088509514927864,0.141146883368492,21.9657135009766,-0.0454118326306343,45.1586952209473,0.0,3.0,13.4904747009277,0.272024512290955,-0.134347945451736,0.157691091299057,0.0416666679084301,22.9466209411621,13.1667699813843,11.4667711257935,0.0,8.0,0.239431649446487,34.0477447509766,45.442325592041,0.215791299939156,15.0,0.153824537992477,10.0,0.0,229.431701660156,0.504789769649506,2548.0,6.3322696685791,9.326904296875,1.0,275.174102783203,11.4996032714844,-0.403859913349152,2.40199995040894,0.0833333358168602,-1682.44653320312,3.0,0.506729900836945,-60.2211036682129,0.607379555702209,1.31107461452484,0.149295091629028,0.00116281001828611,4.0,0.0,101.242111206055,406.929656982422,4.11645174026489,0.315349549055099,0.0,0.805134892463684,0.0,0.114285714285714,0.306665897369385,4.92268896102905,350.0,3.0,826.531978607178,0.040113128721714,0.921422958374023,0.0,236.2074,0.0,5.9714,5.96148014068604,0.389738649129868,7.12112426757812,0.221225038170815,0.0,1.60626041889191,7.49320316314697,16417.150390625,20.983907699585,16.0084247589111,34.0405960083008,75.2025527954102,0.0,1194.90649414062,78.3025741577148,17.2460155487061,,121.437301635742,12.1809005737305,18992.0,39.455982208252,143.1455078125,9.43714332580566,11.9960823059082,0.0630761310458183,137.0,147.243896484375,23.2689037322998,151.914642333984,2.0,0.0,6.05961799621582,8713.416015625,19.4905586242676,12.1697483062744,12.0,9852.1748046875,7.0,14.2921676635742,0.0444373227655888,1605.51977539062,9957.6630859375,10.8400774002075,4.87547540664673,9816.3359375,0.194865092635155,18.0,15.8393592834473,4.0,861.777954101562,1420.98413085938,79.9896011352539,-1.1914279460907,4.0,7.5932936668396,8633.904296875,29.6177463531494,-0.0426456965506077,4.62508964538574,4.83917951583862,116.865898132324,1136.95202636719,3.99697422981262,0.8461754322052,3.17408180236816,18.0,6951.4580078125,5.19999980926514,3.23596811294556,56.6447982788086,0.071288488805294,0.47826087474823,0.592726051807404,217.219665527344,51.84,388.580535888672,-0.0340999998152256,6.0,-2375.82690429688,21.9657142857143,0.159873962402344,15.0,8.0,182.42,11.4667709912465,-85.039794921875,0.845699608325958,0.0,15.0,1.0,0.916666686534882,2.11632251739502
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,14.0625,0.0169459618628025,0.0132005736231804,1.58563244342804,5.55765581130981,0.0294029656797647,8.16958427429199,2.0,0.0,3.47864675521851,,0.0129863806068897,0.415610939264297,0.0,4.55761384963989,0.5,3.25,0.0,3.0,0.020833333954215,6.33161878585815,5.11154460906982,-0.214661285281181,0.0,0.0,0.0,0.0,84.3436965942383,0.0487841814756393,158.0,0.878476858139038,0.983613908290863,6.0,303.251861572266,1.05387628078461,,3.10800004005432,0.0,-241.414016723633,0.0,0.0555555559694767,-33.9751586914062,3.1143274307251,0.151780605316162,0.434885054826736,2.58309173583984,2.0,0.0,9.23403453826904,16.7134590148926,0.0,0.178391352295876,0.0,0.394452929496765,0.0,0.1875,0.481777012348175,0.314017742872238,78.0,0.0,222.091995239258,0.0219767112284899,0.495629847049713,0.0,57.645,0.0,3.2892,1.63128232955933,0.210398957133293,3.3953685760498,0.0,3.53277564048767,0.595967054367065,0.0,201.089996337891,3.84511208534241,,4.66637229919434,21.7267780303955,0.0,500.789916992188,19.8193511962891,2.87405204772949,102.419998168945,28.3130702972412,2.1725332736969,408.0,7.94583129882812,30.3145866394043,0.786863386631012,,0.159170120954514,21.0,23.7659645080566,3.92096614837646,29.8919906616211,0.0,0.0,0.0,1039.01818847656,2.88035082817078,,1.0,1047.21899414062,5.0,1.94183719158173,0.168065756559372,98.9250564575195,778.664245605469,1.15422284603119,0.0,78.7526779174805,0.605547070503235,0.0,0.666666686534882,0.0,-105.713821411133,26.5917167663574,5.51155090332031,-0.482066452503204,15.0,0.676073610782623,398.670928955078,2.0,-0.0678431391716003,0.311330437660217,,44.9808731079102,197.538040161133,0.107843197882175,1.0,0.101455949246883,0.0,157.256912231445,1.24000000953674,0.440438449382782,11.0057153701782,0.0,0.333333343267441,0.0984888970851898,0.0,14.0625,151.865478515625,1.60720002651215,0.0,-120.897705078125,5.55765595463138,7.10771942138672,6.0,3.0,137.46,3.25,-17.0144157409668,1.12706100940704,0.0,0.0,0.0,0.5,0.17491489648819
+InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,20.0454540252686,-0.0324551537632942,0.078637920320034,2.22728109359741,10.7142858505249,-0.121960677206516,18.44850730896,0.0,0.0,2.50548505783081,0.232351198792458,-0.177381709218025,0.219882369041443,0.0,4.83079957962036,4.64519691467285,6.57439422607422,0.0,9.0,0.0416666679084301,6.02659177780151,13.5262975692749,0.0492611974477768,2.0,0.115423269569874,1.0,0.0,89.3193969726562,0.0843168050050735,412.0,1.66449368000031,2.72431468963623,2.0,146.076995849609,2.91651368141174,-0.381147384643555,3.06900000572205,0.0,-218.81462097168,0.0,0.0555555559694767,-29.1118946075439,0.25,0.182469829916954,0.378348499536514,0.0331604108214378,8.0,4.0,37.8150024414062,77.1557464599609,0.400000005960464,0.276109784841537,1.0,0.782016932964325,0.0,0.409090909090909,0.488362461328506,1.17141473293304,100.0,0.0,298.257994651794,0.0279957074671984,0.812572479248047,0.0,92.408,0.0,3.8751,1.24198162555695,0.380244195461273,4.0565013885498,0.0,6.38240623474121,0.212690398097038,0.0,2139.05004882812,5.69061088562012,31.9720726013184,12.9412536621094,30.8111476898193,0.0,592.781433105469,27.0554981231689,3.64927268028259,81.0299987792969,35.5004615783691,2.85413098335266,1139.0,15.078501701355,35.9912605285645,1.51284730434418,11.9884510040283,0.198898956179619,51.0,55.6629981994629,9.43458557128906,42.7083549499512,0.0,0.0,0.0,2102.47412109375,7.60739374160767,10.833701133728,6.0,2225.64282226562,3.0,4.98520183563232,0.0994701981544495,351.183654785156,2153.13891601562,4.0403413772583,0.677962005138397,526.052185058594,0.217983052134514,6.0,5.45093011856079,3.0,377.976043701172,171.763259887695,12.572151184082,-0.326525628566742,3.0,2.33313965797424,1003.81481933594,4.58241033554077,-0.0434421598911285,1.68657195568085,4.86344242095947,47.8726577758789,524.053039550781,1.45075225830078,0.884576737880707,0.936723589897156,3.0,785.000183105469,2.77999997138977,1.03424668312073,18.760763168335,0.0,0.461538463830948,0.0644884407520294,77.3485946655273,20.0454545454545,97.8905792236328,0.182099997997284,7.0,-146.634246826172,10.7142857142857,7.86221027374268,5.0,9.0,81.03,6.57439446366782,-19.5087547302246,1.24695515632629,0.0,5.0,1.0,0.857142865657806,0.404798656702042
+InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,22.0,-0.264170497655869,0.0553616620600224,0.748769760131836,11.5226335525513,0.0441020168364048,25.2117176055908,0.0,0.0,2.8051815032959,0.286498785018921,0.0228212457150221,0.128668665885925,0.0,3.30327105522156,7.21301317214966,13.1944446563721,0.0,11.0,0.0,2.23771119117737,7.7428503036499,-0.031683687120676,3.0,0.0902063474059105,2.0,0.0,92.6307983398438,0.0,486.0,1.66695773601532,1.53779053688049,1.0,151.864044189453,0.939179301261902,-0.378050208091736,5.90500020980835,0.0,-241.153564453125,0.0,0.0,-21.7238788604736,0.0,0.0,0.403676599264145,4.82988548278809,22.0,12.0,41.9590377807617,99.9761123657227,0.40824830532074,0.361977249383926,0.0,0.788537740707397,0.0,0.523809523809524,0.533921718597412,1.25216400623322,96.0,0.0,276.205992698669,0.0259886421263218,0.956989407539368,0.0,92.845,0.0,5.062,2.48138046264648,0.371609896421432,3.24395799636841,0.25,1.57367265224457,0.0,0.508132755756378,2563.03002929688,3.77066683769226,15.9969291687012,20.5719966888428,24.3234062194824,0.0,653.378784179688,22.6604595184326,1.82325112819672,35.5299987792969,30.0991134643555,1.63641583919525,1414.0,15.439923286438,25.3283672332764,0.734201729297638,11.8900003433228,0.238029047846794,56.0,58.516960144043,8.26603126525879,25.3246440887451,1.0,0.0,0.0833333358168602,1494.00817871094,6.97328424453735,9.14653301239014,6.0,1338.05395507812,3.0,3.64492082595825,0.180373340845108,406.693054199219,1264.48999023438,2.08273434638977,2.83274626731873,645.81103515625,0.211462244391441,5.0,9.20641326904297,4.0,414.433441162109,218.333633422852,13.4037971496582,-0.335792928934097,7.0,1.06205248832703,1140.40954589844,5.29394674301147,-0.0302492938935757,0.934358060359955,4.62650585174561,40.3879203796387,566.297485351562,1.39576268196106,0.909793674945831,0.353515654802322,2.0,899.256042480469,3.22000002861023,1.58550930023193,18.6640434265137,0.144337564706802,0.466666668653488,0.0,64.7827224731445,22.0,109.062911987305,2.19770002365112,4.0,-173.187210083008,11.522633744856,2.42680931091309,3.0,11.0,35.53,13.1944444444444,-15.6012535095215,1.30920815467834,0.0,3.0,0.0,0.875,0.437928080558777
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,11.0769233703613,-0.227284252643585,0.0201241727918386,2.02765560150146,5.02422142028809,0.191924899816513,11.1081027984619,4.0,1.0,1.99129748344421,0.278573483228683,-0.0961920469999313,0.171816363930702,0.0,1.60202610492706,3.30192732810974,3.70370364189148,0.0,3.0,0.0277777779847383,2.31512570381165,6.29469060897827,-0.00862500723451376,3.0,0.0884526446461678,0.0,1.0,56.3357009887695,0.0453859269618988,157.0,0.673308968544006,0.459647655487061,1.0,193.401351928711,0.55603301525116,-0.261067926883698,0.754000008106232,0.0,-194.667953491211,0.0,0.0833333358168602,-21.0304584503174,0.0,0.142258897423744,0.580691397190094,0.81396484375,6.0,0.0,16.0432777404785,19.5643444061279,0.0,0.356044590473175,0.0,0.591454684734344,0.0,0.230769230769231,0.579579472541809,0.595328211784363,60.0,0.0,187.564995765686,0.035126268863678,0.756276845932007,1.0,54.1577,1.0,2.4335,1.0618349313736,0.232544183731079,1.90855395793915,0.0,0.965489387512207,0.235702261328697,0.0,420.040008544922,2.36276650428772,34.9688529968262,8.97600746154785,22.2071990966797,1.0,431.517608642578,16.1147556304932,2.03083920478821,32.3400001525879,22.7027645111084,1.00364136695862,268.0,8.29875659942627,20.730676651001,0.59160703420639,11.8500003814697,0.259276390075684,24.0,28.3567237854004,4.21047210693359,13.1144771575928,0.0,0.0,0.0,946.469360351562,3.26790857315063,8.87401103973389,0.0,801.541137695312,6.0,1.75364923477173,0.276717275381088,132.544006347656,540.240295410156,0.89448881149292,0.5,133.412048339844,0.408545285463333,0.0,1.46059346199036,0.0,86.587532043457,34.5019798278809,7.87173748016357,-0.411220878362656,10.0,0.660433828830719,476.490509033203,1.56827390193939,-0.0444252081215382,0.272253513336182,4.76735353469849,37.6588897705078,279.988891601562,0.223541393876076,0.911547362804413,0.112152680754662,0.0,281.822540283203,2.00999999046326,0.541565895080566,16.6284332275391,0.0,0.5,0.0456435456871986,41.8726196289062,11.0769230769231,91.554313659668,0.902199983596802,0.0,-92.1539077758789,5.0242214532872,6.49782943725586,3.0,3.0,32.34,3.7037037037037,-9.95561408996582,1.39281511306763,0.0,3.0,0.0,1.0,0.261200189590454
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,3.0,-0.0697282329201698,0.201816156506538,16.2994823455811,2.0,0.0174320582300425,1.68998110294342,0.0,0.0,0.0,0.185354650020599,0.0,0.29934823513031,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,16.4382991790771,0.0,6.0,0.0,0.0,0.0,164.770248413086,0.0,-0.18513411283493,1.51900005340576,0.0,-49.0768699645996,0.0,0.0,-24.5384349822998,0.0,0.0,0.805723190307617,1.15111446380615,2.0,0.0,3.0264139175415,0.886547803878784,0.0,0.124126717448235,0.0,0.398199617862701,0.0,0.0,0.400000005960464,0.118603885173798,6.0,0.0,82.9169979095459,0.0384985134005547,0.667447984218597,2.0,16.573,0.0,1.4215,0.0,0.400000005960464,0.505892872810364,0.0,0.0,0.0,0.0,10.0200004577637,0.0,34.9701538085938,0.84302282333374,18.4255065917969,0.0,273.795532226562,5.90347480773926,0.0,0.0,8.71275329589844,0.0,4.0,2.97489356994629,0.0,0.0,11.9994735717773,0.5,5.0,7.45358610153198,1.60356748104095,0.0,0.0,0.0,0.0,24.6561908721924,0.909137308597565,6.53172636032104,0.0,0.0,0.0,0.0,0.500762104988098,29.8506317138672,0.0,0.0,0.0,8.89101982116699,0.601800382137299,0.0,0.0,0.0,-55.7449760437012,2.72198629379272,2.88600206375122,-0.179246425628662,0.0,0.0,81.5500869750977,0.0,-0.089623212814331,0.0,4.95766448974609,35.0791549682617,109.025276184082,0.341065496206284,1.0,0.0,0.0,32.4732131958008,1.35000002384186,0.0,10.5407209396362,0.0,0.5,0.0,0.0,3.0,45.1133575439453,1.07290005683899,1.0,-13.4370279312134,2.0,44.7027702331543,0.0,0.0,0.0,0.0,-6.71851396560669,1.6057231426239,0.0,0.0,0.0,1.0,0.104592353105545
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,17.0526313781738,-0.596909403800964,0.145343363285065,0.0634041205048561,7.13580226898193,0.544003784656525,11.5757732391357,2.0,0.0,4.22742748260498,0.458425849676132,-0.2851822078228,0.288320630788803,0.0,5.31957340240479,0.908560276031494,4.23140478134155,1.0,5.0,0.020833333954215,6.78714323043823,8.04132747650146,-0.0866011530160904,4.0,0.0972553491592407,3.0,4.0,80.5628967285156,0.0812850072979927,260.0,1.72501111030579,1.88407516479492,1.0,319.364135742188,2.41619873046875,-0.287458896636963,3.21900010108948,0.0,-508.767211914062,0.0,0.0555555559694767,-46.7946014404297,0.0,0.198741674423218,0.548145949840546,7.48186588287354,10.0,2.0,25.7048625946045,38.5252494812012,1.5,0.174751996994019,0.0,0.428911626338959,0.0,0.263157894736842,0.558283507823944,0.68328320980072,92.0,0.0,356.89199256897,0.0277400352060795,0.614787995815277,4.0,78.0115,0.0,5.6015,1.93663287162781,0.490254253149033,3.33753418922424,0.176776692271233,5.08567523956299,0.330933094024658,0.0,442.089996337891,4.3146333694458,34.9720077514648,6.55577707290649,58.5993041992188,0.0,504.833038330078,37.5442314147949,3.38010263442993,54.5699996948242,50.7096786499023,2.01213026046753,690.0,13.0717735290527,63.0693283081055,0.998791873455048,11.9985313415527,0.17981643974781,28.0,39.1591377258301,6.66548347473145,62.7333717346191,1.0,0.0,1.5,1811.876953125,5.01549291610718,11.0784463882446,0.0,1867.7900390625,6.0,3.59411907196045,0.287738502025604,134.132339477539,1513.76220703125,2.09565162658691,0.25,213.681259155273,0.571088373661041,0.0,1.00943446159363,0.0,-79.5081176757812,86.9135131835938,8.67506408691406,-0.909779727458954,13.0,1.43395364284515,890.872985839844,1.71603500843048,-0.083678312599659,0.720889091491699,3.51548457145691,62.3073883056641,239.856033325195,1.68246185779572,0.90274465084076,0.307068049907684,0.0,382.105773925781,1.57000005245209,0.804750144481659,15.5127868652344,0.0186432246118784,0.444444447755814,0.171398758888245,54.3871536254883,17.0526315789474,178.594879150391,2.73530006408691,0.0,-284.512878417969,7.1358024691358,2.17641139030457,4.0,5.0,54.57,4.23140495867769,-26.1684837341309,1.59668374061584,0.0,4.0,0.0,0.800000011920929,0.666208922863007
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,7.11111116409302,-0.0224312208592892,0.0258780512958765,5.62642097473145,2.72222232818604,0.00621890975162387,6.67462301254272,3.0,1.0,1.73396909236908,0.103871837258339,-0.0118222991004586,0.359153628349304,0.0,1.97939205169678,2.38110160827637,1.4693877696991,0.0,0.0,0.0240562614053488,2.19038987159729,4.58575630187988,0.00106863863766193,0.0,0.113947004079819,0.0,0.0,41.125301361084,0.0588708110153675,63.0,0.616456806659698,0.658118009567261,0.0,108.44312286377,0.579869508743286,-0.385966002941132,1.30799996852875,0.0,-70.4882049560547,0.0,0.0680413842201233,-12.4934148788452,0.0,0.20412415266037,0.476973176002502,3.00363564491272,0.0,0.0,10.9320697784424,10.9628534317017,0.0,0.211226254701614,0.0,0.699641466140747,0.0,0.0,0.562798261642456,0.454768091440201,42.0,1.0,112.086997032166,0.0357591584324837,0.742395997047424,0.0,37.5808,0.0,2.009,0.663854598999023,0.210517764091492,2.39721512794495,0.0,2.38110160827637,0.272165536880493,0.0,289.010009765625,1.84842574596405,15.9979429244995,4.10468196868896,9.77446937561035,0.0,319.905548095703,9.33209228515625,1.07210290431976,20.2299995422363,12.6641836166382,0.526099443435669,82.0,5.67926454544067,12.3283681869507,0.136082768440247,11.9962921142578,0.553626418113708,19.0,21.5499305725098,2.96762371063232,4.33209180831909,0.0,0.0,0.0,608.240539550781,2.24041557312012,8.05153751373291,2.0,489.168029785156,4.0,1.43949389457703,0.335092812776566,91.2010116577148,159.095596313477,0.805660843849182,0.25,59.2808036804199,0.300358533859253,0.0,2.0800838470459,0.0,144.15934753418,19.3370685577393,4.66134643554688,-0.195233523845673,7.0,0.366929084062576,234.680221557617,3.30192732810974,-0.0346034280955791,0.165854141116142,5.2185378074646,25.4041004180908,252.602478027344,0.17272624373436,0.886053025722504,0.0215165745466948,0.0,164.192016601562,2.23000001907349,0.344576835632324,12.9106864929199,0.0,0.25,0.0645497217774391,41.140064239502,7.11111111111111,39.1529121398926,1.73310005664825,0.0,-25.4494552612305,2.72222222222222,13.4804878234863,1.0,0.0,20.23,1.46938775510204,-4.51069259643555,1.25028920173645,0.0,1.0,0.0,0.333333343267441,0.0539319403469563
+InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,18.3402652740479,-0.350719213485718,0.0576721094548702,0.785573482513428,6.85714292526245,0.10136341303587,18.861759185791,2.0,0.0,4.85551023483276,0.360221356153488,0.00276576145552099,0.146216422319412,0.0263523142784834,6.57274723052979,0.333333343267441,4.30839014053345,0.0,4.0,0.0579439327120781,9.7881441116333,6.50159645080566,-0.052063200622797,4.0,0.116196885704994,2.0,2.0,90.2550964355469,0.13613785803318,350.0,2.1981954574585,2.45004916191101,1.0,228.062164306641,2.89425873756409,-0.340750515460968,4.80800008773804,0.096225045621395,-391.301086425781,0.0,0.255448669195175,-33.267276763916,0.0,0.529612004756927,0.33706533908844,5.4256386756897,4.0,3.0,28.8141403198242,60.747257232666,0.577350258827209,0.34708359837532,0.0,0.627037525177002,0.0,0.173913043478261,0.614769279956818,1.0758490562439,116.0,0.0,327.081992149353,0.0248513426631689,0.828353345394135,2.0,86.584,1.0,4.217,3.06455016136169,0.33360880613327,2.75789904594421,0.288675129413605,6.86643552780151,0.798869490623474,1.69891178607941,1387.06994628906,5.88321685791016,34.969856262207,15.0160627365112,40.4688911437988,1.0,540.435180664062,29.422477722168,4.83872890472412,,47.8993873596191,3.20738816261292,1031.0,14.7491464614868,51.720890045166,2.10506391525269,11.8900003433228,0.198552131652832,42.0,48.7018585205078,7.7752423286438,54.5051040649414,0.0,0.0,0.16666667163372,2581.24340820312,7.30938148498535,10.9703550338745,6.0,2499.61938476562,6.0,3.63718104362488,0.209912270307541,234.460510253906,2290.03930664062,2.43437957763672,1.90365397930145,402.279144287109,0.37296250462532,1.0,1.78986060619354,0.0,155.363876342773,124.657737731934,9.29236030578613,-0.639916002750397,12.0,1.6330189704895,1049.17004394531,7.28521108627319,-0.0544037893414497,0.932654917240143,4.8881950378418,48.4635772705078,383.426055908203,1.08779740333557,0.883803129196167,0.528089702129364,2.0,657.869018554688,2.33999991416931,2.20462489128113,15.1963024139404,0.288675129413605,0.5,0.283064633607864,71.0530242919922,18.3402646502836,139.457321166992,2.32929992675781,0.0,-239.276000976562,6.85714285714286,1.28923499584198,3.0,4.0,57.26,4.30839002267574,-20.3425464630127,1.28544342517853,0.0,5.0,0.0,1.0,0.537991583347321
+InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,22.2908096313477,-0.364611893892288,0.0962257236242294,3.27124190330505,7.78799343109131,-0.0919504836201668,14.9890298843384,2.0,0.0,7.09564399719238,0.471603900194168,0.177783161401749,0.130014538764954,0.0430331490933895,9.99456119537354,0.721124768257141,4.54321002960205,0.0,4.0,0.126026153564453,15.3726072311401,7.67534255981445,-0.412363022565842,5.0,0.188429474830627,0.0,2.0,87.4201965332031,0.226470544934273,455.0,2.51486754417419,3.62379121780396,1.0,457.097198486328,4.34251403808594,-0.3133285343647,2.29099988937378,0.078567422926426,-1152.03283691406,0.0,0.280400365591049,-77.6673278808594,0.0,0.583555698394775,0.44078728556633,9.71070289611816,6.0,0.0,22.5016555786133,42.1407203674316,0.0,0.330319792032242,0.0,0.287509649991989,0.0,0.148148148148148,0.495355188846588,0.724617302417755,140.0,0.0,433.119990348816,0.0416842736303806,0.854901134967804,8.0,80.3119,1.0,5.14488,4.2318811416626,0.34207147359848,1.94879174232483,0.577350258827209,8.22002506256104,1.38933706283569,3.49456715583801,575.140014648438,7.24351835250854,34.969856262207,11.5979070663452,58.7799453735352,1.0,520.661926269531,41.481071472168,5.92833662033081,,77.2592468261719,3.58386874198914,1575.0,14.1694602966309,77.9726333618164,2.62852501869202,11.9974241256714,0.124273128807545,34.0,42.2583427429199,7.96703433990479,86.0867233276367,0.0,0.666666686534882,0.0,3354.11401367188,6.8052282333374,12.4450740814209,2.0,3512.50146484375,5.0,4.86111354827881,0.187083646655083,118.334548950195,3304.50073242188,3.59393405914307,0.0,298.241333007812,0.712490379810333,2.0,0.0,0.0,-272.645782470703,89.7291564941406,17.1566066741943,-1.79570615291595,8.0,2.21415400505066,1616.91003417969,0.0,-0.121062263846397,1.25060284137726,3.78436899185181,104.409812927246,184.451416015625,1.44233012199402,0.811570525169373,0.752675712108612,3.0,464.877227783203,1.24000000953674,1.31652355194092,26.742488861084,0.0369084998965263,0.454545468091965,0.309225648641586,120.886665344238,22.2908093278464,293.250061035156,3.11619997024536,0.0,-739.085021972656,7.78799351000541,1.84105336666107,4.0,4.0,103.91,4.54320987654321,-49.8273658752441,1.27821397781372,0.0,5.0,0.0,0.833333313465118,0.949873328208923
+InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,28.2387504577637,-0.888852179050446,0.0616505518555641,0.0,11.6201581954956,0.337180703878403,21.9597568511963,6.0,2.0,6.42000913619995,0.525396227836609,-0.0583386234939098,0.222721517086029,0.0,9.63953590393066,3.48490142822266,8.62809944152832,0.0,8.0,0.0481125228106976,12.881706237793,13.0609283447266,-0.213429600000381,5.0,0.46962559223175,2.0,1.0,100.75700378418,0.0780694037675858,867.0,1.27839088439941,1.45984244346619,0.0,462.289764404297,1.49765920639038,-0.344359338283539,3.74399995803833,0.0,-1515.16760253906,2.0,0.136082768440247,-83.7693939208984,0.25,0.339632898569107,0.558610200881958,24.0933723449707,11.0,2.0,26.3548622131348,104.757667541504,0.428972601890564,0.286720961332321,0.0,0.419488310813904,0.0,0.242424242424242,0.183832004666328,1.37488460540771,164.0,2.0,483.633985519409,0.0711545571684837,0.950668811798096,9.0,94.3106,0.0,5.9721,4.52864742279053,0.335586369037628,4.89091014862061,0.557677507400513,8.71950435638428,0.846352696418762,2.80724143981934,772.150024414062,8.44578742980957,34.9688529968262,15.715015411377,55.5469589233398,0.0,422.363006591797,42.2633094787598,5.78937005996704,83.6399993896484,73.8060455322266,3.44602537155151,3429.0,15.8044118881226,73.2384414672852,2.06637763977051,11.9973917007446,0.105015479028225,41.0,47.9651374816895,8.3184814453125,77.2206039428711,1.0,0.0,0.333333343267441,2262.330078125,6.00929927825928,9.52366256713867,2.0,2274.02905273438,11.0,3.57955932617188,0.160280674695969,266.027465820312,2053.78881835938,2.23681163787842,0.0,871.912414550781,0.580511689186096,0.0,0.0,0.0,-128.230773925781,230.773864746094,45.1241798400879,-1.90264320373535,19.0,1.30607664585114,2610.05517578125,0.0,-0.105191841721535,0.602151036262512,2.68042349815369,140.433227539062,334.058990478516,1.35383117198944,0.53037440776825,0.280600190162659,1.0,1094.8876953125,1.67999994754791,0.88196462392807,56.6638412475586,0.027857543900609,0.470588237047195,0.0984628722071648,373.985748291016,28.2387511478421,368.143890380859,4.90850019454956,0.0,-1206.60180664062,11.6201582673886,1.74957203865051,6.0,8.0,83.64,8.62809917355372,-66.7096481323242,1.07802855968475,0.5,6.0,2.0,0.888888895511627,1.34256958961487
+InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,25.0,-0.218885973095894,0.090377151966095,1.73088192939758,20.3136005401611,0.112157717347145,19.2724552154541,0.0,4.0,0.577350258827209,0.168915390968323,-0.0243804603815079,0.296837478876114,0.0,0.40824830532074,25.3299427032471,24.0,0.0,20.0,0.0,0.288675129413605,3.79973816871643,-0.0056712687946856,7.0,0.110894776880741,0.0,0.0,79.4873962402344,0.0,812.0,0.102062076330185,0.0721687823534012,0.0,99.7410202026367,0.0510310381650925,-0.316738575696945,4.17799997329712,0.0,-254.357070922852,0.0,0.0,-22.6015815734863,0.0,0.0,0.548693001270294,22.7433605194092,25.0,8.0,45.4814872741699,98.0965270996094,0.0,0.209589019417763,0.0,0.85763967037201,0.0,0.833333333333333,0.533426523208618,2.18713140487671,98.0,0.0,314.246994018555,0.0513695292174816,0.84510213136673,0.0,109.031,3.0,1.1972,0.81649661064148,0.254969954490662,5.72078704833984,0.0,0.0500000007450581,0.0,0.0,3625.07006835938,3.75682210922241,14.0112638473511,11.8098783493042,27.5199165344238,0.0,622.92822265625,25.6618518829346,2.53147435188293,135.830001831055,27.8246688842773,1.70163440704346,2556.0,15.9684085845947,23.3294811248779,1.14073717594147,11.9933099746704,0.124129474163055,66.0,66.7185134887695,9.99156379699707,22.3294811248779,0.0,1.57772159576416,0.0,1254.91662597656,6.67354440689087,7.60922288894653,4.0,1154.26879882812,0.0,4.19156122207642,0.0743748992681503,420.992736816406,1100.14270019531,2.73532772064209,0.0,1073.60522460938,0.14236031472683,12.0,0.0,8.0,501.141723632812,235.047424316406,25.215950012207,-0.363043755292892,4.0,1.77255725860596,1786.71337890625,0.0,-0.0322592295706272,1.13911056518555,4.96358585357666,58.5922966003418,600.882751464844,1.74178957939148,0.889105200767517,0.724666953086853,0.0,1532.35632324219,2.67000007629395,0.144337564706802,35.9907150268555,0.0,0.5,0.0,77.6955108642578,25.0,69.8809280395508,-4.76900005340576,16.0,-178.208602905273,20.3136,0.0,6.0,20.0,140.41,24.0,-15.8352060317993,1.33708941936493,0.264566838741302,6.0,0.0,1.0,0.274783402681351
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,6.125,-0.0923533365130424,0.116949208080769,12.2782135009766,3.11111116409302,0.0312913693487644,5.05593967437744,0.0,1.0,0.40824830532074,0.135010167956352,-0.00867316219955683,0.380528509616852,0.0,0.433012694120407,5.84190702438354,2.22222232818604,0.0,0.0,0.0,0.40824830532074,2.44179677963257,-0.00512320687994361,2.0,0.280010551214218,0.0,0.0,26.2858009338379,0.0,53.0,0.100000001490116,0.106066018342972,0.0,52.3943290710449,0.100000001490116,-0.348282009363174,0.822000026702881,0.0,-38.9898910522461,1.0,0.0,-15.6429452896118,0.0,0.0,0.521728217601776,1.26202750205994,0.0,0.0,13.3452768325806,7.52806615829468,0.0,0.12689171731472,0.0,0.837227761745453,0.0,0.0,0.458983212709427,0.623033463954926,34.0,1.0,102.071997642517,0.0555623732507229,0.443181872367859,0.0,30.59,0.0,0.9525,0.288675129413605,0.31687405705452,1.92392921447754,0.0,0.0,0.0,0.0,305.019989013672,1.48348951339722,15.9949169158936,2.54072237014771,9.13445663452148,0.0,231.755523681641,8.66446208953857,1.02604758739471,,10.2179288864136,0.709305644035339,61.0,4.92996120452881,9.99655437469482,0.144337564706802,11.9945440292358,0.467983245849609,19.0,19.7967224121094,3.11699485778809,2.66418385505676,1.0,0.0,0.0,390.70556640625,2.10860872268677,7.09578466415405,1.0,391.257781982422,0.0,1.35281479358673,0.294441163539886,86.7464141845703,65.222282409668,0.858864784240723,0.0,64.5534210205078,0.162772238254547,4.0,0.0,2.0,217.098724365234,15.4743232727051,5.75690031051636,-0.121128983795643,3.0,0.538210809230804,239.536483764648,0.0,-0.0485975705087185,0.341227769851685,4.79174661636353,33.5277709960938,269.493041992188,0.591288149356842,0.719989478588104,0.0353553406894207,0.0,200.546600341797,1.89999997615814,0.0707106813788414,17.8848266601562,0.0,0.25,0.0,90.1318588256836,6.125,16.8650722503662,-1.12339997291565,5.0,-12.5503540039062,3.11111111111111,14.7536888122559,2.0,0.0,32.59,2.22222222222222,-5.03526639938354,1.29758548736572,0.0,2.0,1.0,0.333333343267441,0.149716675281525
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,14.0625,-0.471382975578308,0.0492370314896107,0.183335930109024,5.55765581130981,0.367950886487961,10.8795013427734,1.0,0.0,3.75468635559082,0.298913925886154,-0.305433213710785,0.302865326404572,0.0,4.28588771820068,0.0,3.49519896507263,1.0,4.0,0.0161374304443598,5.41668701171875,2.82842707633972,0.127777829766273,3.0,0.0966062918305397,3.0,3.0,70.8383026123047,0.0614824593067169,194.0,2.60245728492737,2.49464178085327,0.0,274.052276611328,2.58141398429871,-0.31248414516449,3.3289999961853,0.0,-393.741546630859,0.0,0.0555555559694767,-37.7061157226562,0.0,0.205950379371643,0.481019347906113,10.2886981964111,7.0,0.0,22.3204498291016,28.7668952941895,0.0,0.235923230648041,0.0,0.516397476196289,1.0,0.25,0.511105477809906,0.741928339004517,78.0,0.0,315.480996131897,0.0335266590118408,0.781722486019135,3.0,68.424,0.0,4.5885,1.80055010318756,0.305947870016098,3.29502367973328,0.176776692271233,3.30192732810974,0.284517794847488,0.0,289.089996337891,3.40952301025391,34.971061706543,7.04880285263062,53.5998229980469,0.0,511.943328857422,36.3745613098145,2.6831591129303,,51.1480140686035,1.53990840911865,434.0,12.2173748016357,58.7547569274902,0.797337174415588,11.9985513687134,0.216799408197403,23.0,33.5635528564453,7.5323600769043,50.1561470031738,2.0,0.0,1.5,1481.35949707031,6.77298021316528,9.73690795898438,0.0,1418.34838867188,3.0,4.85276556015015,0.208002269268036,165.834075927734,1054.77124023438,2.19068694114685,0.25,238.260269165039,0.483602523803711,0.0,0.333333343267441,0.0,18.5845413208008,52.0879554748535,10.7666330337524,-0.694810569286346,11.0,1.51746463775635,814.184204101562,1.48600459098816,-0.0665375739336014,0.818833470344543,4.83208608627319,56.7053070068359,292.636810302734,0.535674333572388,0.903393685817719,0.421062976121902,0.0,420.442687988281,1.24000000953674,1.41261446475983,18.9991893768311,0.111803397536278,0.5,0.112873218953609,54.7457275390625,14.0625,155.30241394043,3.20760011672974,0.0,-223.129028320312,5.55765595463138,3.84035301208496,5.0,4.0,82.48,3.49519890260631,-21.3676433563232,1.29807269573212,0.0,5.0,0.0,1.0,0.587785661220551
+InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,19.3263893127441,-0.46362242102623,0.0897560939192772,0.165116712450981,7.08692455291748,0.349033504724503,14.6325130462646,2.0,1.0,4.78810119628906,0.303752869367599,-0.345245897769928,0.230577200651169,0.0288675129413605,8.30449390411377,0.333333343267441,4.34567880630493,0.0,4.0,0.0925863832235336,11.290379524231,6.08969736099243,0.101094111800194,7.0,0.188225924968719,0.0,2.0,83.2827987670898,0.159043774008751,367.0,1.84699952602386,2.5528392791748,3.0,341.367980957031,3.0750207901001,-0.259612262248993,2.52500009536743,0.078567422926426,-709.649475097656,0.0,0.303412228822708,-55.7402572631836,0.595275402069092,0.617656052112579,0.365326017141342,0.58125376701355,5.0,0.0,27.7584838867188,51.0472640991211,0.0,0.259750038385391,0.0,0.423837125301361,0.0,0.166666666666667,0.631485342979431,0.881089627742767,122.0,0.0,377.114993095398,0.0274957995861769,0.771896183490753,4.0,82.3447,2.0,3.4966,3.34349370002747,0.379731267690659,3.37392377853394,0.353553384542465,7.00029993057251,0.602027714252472,0.0,790.119995117188,6.86936473846436,34.970157623291,9.94523143768311,51.3207092285156,2.0,480.964111328125,39.8184700012207,4.81751537322998,,55.7024345397949,3.10229182243347,1144.0,13.8193988800049,59.2339859008789,2.38838219642639,11.9985275268555,0.124809250235558,35.0,42.5415153503418,7.96466159820557,74.6684112548828,0.0,0.0,0.0,2960.32543945312,6.5626916885376,11.5428628921509,2.0,2874.5966796875,6.0,3.87579941749573,0.145843312144279,148.783233642578,2672.43530273438,2.85938143730164,0.111111111938953,309.296569824219,0.576162874698639,0.0,0.80820620059967,0.0,-90.2507553100586,109.748756408691,9.65209007263184,-1.19775056838989,15.0,1.79836523532867,1231.68200683594,3.11506390571594,-0.0940787345170975,1.00670182704926,3.75050091743469,72.0311126708984,251.117218017578,1.31335723400116,0.81177407503128,0.625720381736755,2.0,522.032592773438,1.35000002384186,1.37206614017487,16.2908554077148,0.0722591653466225,0.5,0.177370935678482,111.521072387695,19.3263888888889,202.255477905273,0.762399971485138,0.0,-420.456817626953,7.08692476260044,3.376704454422,5.0,4.0,94.37,4.34567901234568,-33.025276184082,1.37654256820679,0.200000002980232,7.0,0.0,1.0,0.699753224849701
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,13.0666666030884,-0.330898225307465,0.0994567200541496,0.0,5.91499996185303,0.350153028964996,12.2837219238281,0.0,0.0,1.51184463500977,0.20998227596283,-0.387172669172287,0.282782256603241,0.0,2.84965133666992,0.0,5.03999996185303,0.0,2.0,0.0180421955883503,3.07304763793945,0.0,0.27184471487999,5.0,0.05935949832201,0.0,1.0,59.4832000732422,0.0365953594446182,181.0,0.606863439083099,0.84347414970398,0.0,125.504890441895,0.767728567123413,-0.26040056347847,2.71000003814697,0.0,-186.890029907227,0.0,0.0680413842201233,-17.5238590240479,0.0,0.164266422390938,0.368730217218399,0.221370249986649,4.0,3.0,24.7177257537842,39.8736839294434,0.0,0.213320776820183,0.0,0.751281142234802,0.0,0.0,0.610876023769379,1.11873686313629,64.0,0.0,200.195999145508,0.0329122990369797,0.898991286754608,0.0,46.036,3.0,2.2426,1.51341998577118,0.409471690654755,3.47361850738525,0.0,3.39504766464233,0.0,0.0,879.059997558594,3.61638426780701,34.9693794250488,7.58840465545654,24.5126934051514,0.0,474.652282714844,18.6135902404785,2.24336266517639,,28.0692024230957,1.91054344177246,386.0,10.2603712081909,22.7315120697021,0.716638624668121,11.9985370635986,0.174198925495148,33.0,35.522274017334,5.5050163269043,27.7362632751465,0.0,0.0,0.0,1260.39147949219,4.35557508468628,9.35279369354248,4.0,1138.63293457031,0.0,1.75650143623352,0.117292188107967,191.296157836914,1047.705078125,1.32265496253967,1.19055080413818,284.860168457031,0.24871888756752,2.0,0.0,0.0,253.595611572266,84.3604354858398,8.38034629821777,-0.370368659496307,7.0,0.715730845928192,751.41064453125,5.71476173400879,-0.0347278453409672,0.528456151485443,5.87282800674438,34.1315803527832,379.100494384766,1.22169876098633,0.94064050912857,0.155965015292168,3.0,564.520629882812,1.78999996185303,0.791864573955536,16.607723236084,0.0,0.5,0.0,29.9531230926514,10.0833333333333,63.3304443359375,0.470499992370605,0.0,-94.3057174682617,2.75,1.23133957386017,4.0,0.0,85.04,1.70132325141777,-8.84263324737549,1.38907790184021,4.0612621307373,4.0,2.0,1.0,0.357147037982941
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,12.0714282989502,-0.249794781208038,0.09556096047163,1.03991878032684,5.77777767181396,0.169149279594421,9.71147632598877,4.0,1.0,1.31986618041992,0.283843725919724,-0.0679980739951134,0.208084151148796,0.0,2.30465960502625,3.53277564048767,4.88888883590698,0.0,3.0,0.0277777779847383,2.19481444358826,5.98511123657227,0.0127077400684357,3.0,0.160900294780731,1.0,1.0,60.0227012634277,0.043919637799263,176.0,0.483002573251724,0.584433495998383,0.0,198.266464233398,0.464042842388153,-0.325496584177017,2.32800006866455,0.0,-234.822174072266,1.0,0.0833333358168602,-27.8896026611328,0.0,0.142258897423744,0.450997322797775,3.41030097007751,7.0,3.0,16.7744846343994,21.8173236846924,0.5,0.272266149520874,0.0,0.587919950485229,0.0,0.214285714285714,0.563786208629608,0.696318686008453,64.0,1.0,201.567995071411,0.0365098007023335,0.75388365983963,1.0,57.3968,0.0,3.3105,1.18972265720367,0.399150550365448,2.0208044052124,0.0,1.98270320892334,0.0,0.0,494.040008544922,3.24380040168762,34.9693794250488,6.76263380050659,23.6216793060303,0.0,403.720886230469,17.2803840637207,1.84395241737366,41.8199996948242,24.7814311981201,1.24631714820862,335.0,8.82332038879395,20.3983058929443,0.556294977664948,11.9985313415527,0.274749398231506,26.0,30.4855155944824,4.65366125106812,20.8851184844971,0.0,0.0,0.0,946.474548339844,3.477290391922,8.86951637268066,2.0,800.034729003906,6.0,1.60915231704712,0.239617377519608,136.098556518555,653.271606445312,1.07780790328979,0.5,161.191955566406,0.412080049514771,1.0,1.19389832019806,0.0,84.6028671264648,44.2113304138184,8.45171356201172,-0.488058000802994,10.0,0.538180232048035,569.846008300781,2.49915194511414,-0.0579661764204502,0.276656687259674,4.98241329193115,45.4557723999023,282.869323730469,0.928038001060486,0.839099705219269,0.0939000621438026,1.0,335.023834228516,2.11999988555908,0.540044903755188,17.5661716461182,0.0,0.5,0.0,77.4148864746094,12.0714285714286,95.3930892944336,1.84669995307922,0.0,-112.981346130371,5.77777777777778,9.12342643737793,3.0,3.0,41.82,4.88888888888889,-13.4186859130859,1.41393399238586,0.0,3.0,1.0,1.0,0.300720065832138
+InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,14.0625,-0.189617782831192,0.102813638746738,1.10506582260132,7.34999990463257,0.137771040201187,14.2448873519897,4.0,0.0,1.9591121673584,0.26120337843895,-0.0647868439555168,0.145712286233902,0.0,2.42052221298218,6.21063280105591,4.81663513183594,0.0,6.0,0.0277777779847383,2.31119966506958,8.25508785247803,-0.00311693828552961,2.0,0.0458900257945061,0.0,1.0,45.5448989868164,0.0511388927698135,246.0,1.14199006557465,1.40148568153381,1.0,298.347198486328,1.19400525093079,-0.267512172460556,3.51999998092651,0.0,-306.322387695312,0.0,0.0833333358168602,-26.4330272674561,0.0,0.142258897423744,0.465894103050232,3.74616026878357,9.0,2.0,23.1293125152588,40.9368476867676,0.0,0.313605546951294,1.0,0.525796294212341,0.0,0.375,0.58867609500885,0.539851427078247,72.0,0.0,241.657996177673,0.0227602329105139,0.701908588409424,1.0,71.064,0.0,4.035,0.89516818523407,0.40679544210434,2.07565522193909,0.0,0.793700516223907,0.117851130664349,0.0,784.039978027344,3.44549965858459,34.9688529968262,10.7046642303467,30.9749641418457,1.0,600.2822265625,22.121955871582,2.21497464179993,45.6100006103516,31.1289596557617,1.25668525695801,505.0,11.1448211669922,31.7450771331787,0.727913200855255,11.8500003814697,0.260456949472427,32.0,38.7706871032715,6.69466495513916,24.7933387756348,0.0,0.0,0.0,1458.7119140625,4.71636581420898,10.3502645492554,5.0,1371.47229003906,0.0,3.53200483322144,0.254628509283066,208.128509521484,1010.85333251953,2.34814858436584,0.25,213.692031860352,0.474203705787659,5.0,3.01045894622803,0.0,32.4596786499023,87.7232666015625,9.0092945098877,-0.486879736185074,6.0,1.39078009128571,645.97216796875,1.10064244270325,-0.0420135967433453,0.839963138103485,5.79654502868652,40.7527198791504,330.806884765625,1.46456873416901,0.954109966754913,0.48274952173233,0.0,339.649749755859,2.33999991416931,0.530440151691437,14.3196935653687,0.0,0.5,0.0559016987681389,28.871898651123,14.0625,187.70637512207,1.93550002574921,3.0,-192.723983764648,7.35,6.29747295379639,3.0,6.0,45.61,4.81663516068053,-16.6304473876953,1.46136558055878,0.0,3.0,0.0,1.0,0.248193994164467
+InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,18.0499992370605,-0.526425659656525,0.0330109484493732,2.17853665351868,9.84959983825684,0.116195566952229,17.9091644287109,4.0,0.0,2.35373115539551,0.295694619417191,0.202155575156212,0.198498949408531,0.0,3.59164381027222,5.29627513885498,6.11999988555908,0.0,9.0,0.0277777779847383,4.83167171478271,11.0235061645508,-0.578171849250793,6.0,0.249333187937737,3.0,0.0,71.9337005615234,0.0277777779847383,354.0,0.571114242076874,0.732654929161072,3.0,192.869369506836,0.738219618797302,-0.314549595117569,1.49500000476837,0.0,-387.838043212891,0.0,0.0833333358168602,-37.2639236450195,0.512992799282074,0.096225045621395,0.420762360095978,1.54380619525909,9.0,2.0,26.1133117675781,59.1651878356934,2.3292121887207,0.32636758685112,0.0,0.688242435455322,0.0,0.45,0.523310720920563,1.38397610187531,90.0,0.0,264.147993087769,0.0462352596223354,0.853896856307983,0.0,69.314,0.0,1.5832,1.03224515914917,0.32478865981102,3.55495023727417,0.0,4.32963848114014,0.248005643486977,0.0,916.059997558594,4.66928100585938,15.9999361038208,13.7630157470703,24.6468143463135,0.0,464.4013671875,22.9888286590576,3.28544139862061,78.9000015258789,30.31223487854,1.86520433425903,891.0,11.3802108764648,32.2019500732422,1.25108897686005,11.8900003433228,0.15619558095932,36.0,40.1206893920898,6.18588733673096,32.9776573181152,3.0,0.0,0.608220219612122,1289.36865234375,3.64720773696899,9.53984546661377,5.0,1331.41723632812,4.0,2.26876330375671,0.146454155445099,263.411041259766,1196.66528320312,1.45283901691437,0.0833333358168602,529.689208984375,0.311757564544678,0.0,2.4896399974823,0.0,232.913040161133,105.999824523926,17.6956214904785,-0.626908481121063,12.0,0.817119419574738,1244.03735351562,1.79132831096649,-0.0602340847253799,0.387391597032547,4.08995914459229,65.8674468994141,425.782409667969,0.591198444366455,0.750666797161102,0.204248741269112,0.0,856.199279785156,2.33999991416931,0.286596477031708,28.6035251617432,0.0,0.5,0.0448895953595638,154.250427246094,18.05,119.318977355957,1.24249994754791,3.0,-239.93669128418,9.8496,0.716171979904175,6.0,9.0,78.9,6.12,-23.0533924102783,1.26886177062988,0.0,6.0,0.0,1.0,0.850766003131866
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,13.0666666030884,-0.214691951870918,0.0546237155795097,5.38383483886719,5.36507940292358,0.38452285528183,6.453369140625,0.0,0.0,2.99156379699707,,-0.391737699508667,0.461262851953506,0.0,2.87944531440735,1.5,3.5,0.0,3.0,0.0316227748990059,4.55764055252075,0.0,0.226417884230614,3.0,0.0,0.0,0.0,98.2141036987305,0.0424264073371887,147.0,0.654698491096497,0.652071237564087,6.0,277.904754638672,0.734403192996979,,2.55100011825562,0.0,-285.142425537109,0.0,0.0680413842201233,-31.4859066009521,3.1143274307251,0.117851130664349,0.473817437887192,3.43620371818542,3.0,0.0,12.3072423934937,11.4502897262573,0.0,0.113085061311722,0.0,0.356682956218719,0.0,0.2,0.472687780857086,0.365972280502319,72.0,0.0,216.068996429443,0.0290241092443466,0.517159879207611,0.0,40.9446,0.0,-0.2631,1.5,0.319185823202133,2.97669959068298,0.0,0.0,0.5,0.0,231.119995117188,3.08827424049377,,3.1241626739502,21.8067417144775,3.0,431.987243652344,20.3978710174561,2.83909130096436,,28.7212791442871,1.94140303134918,354.0,7.25409173965454,27.6435871124268,0.856304705142975,,0.112718388438225,21.0,20.6927585601807,3.59281182289124,26.2201118469238,0.0,0.0,0.0,793.209838867188,2.65711736679077,,0.0,745.153259277344,0.0,1.6722936630249,0.106836728751659,66.5616683959961,545.465576171875,1.00931572914124,0.0,68.2951812744141,0.643317043781281,0.0,0.0,0.0,-123.822273254395,21.1818656921387,5.41627550125122,-0.66007137298584,4.0,0.667389750480652,443.237762451172,0.0,-0.0728861913084984,0.266233772039413,,44.0239524841309,154.082489013672,0.352506995201111,1.0,0.113099835813046,0.0,158.095352172852,0.469999998807907,0.400000005960464,12.5380449295044,0.0,0.333333343267441,0.0500000007450581,0.0,13.0666666666667,120.051315307617,1.85370004177094,3.0,-123.177886962891,5.36507936507936,0.454816788434982,9.0,3.0,147.18,3.5,-13.6015100479126,1.26569104194641,0.0,3.0,0.0,0.5,0.263083457946777
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,9.2421875,-0.12717941403389,0.117056913673878,0.99227523803711,3.86776852607727,-0.0122238481417298,9.84945678710938,4.0,1.0,1.79911375045776,0.0828345492482185,0.0627132728695869,0.148772686719894,0.212861090898514,2.91918921470642,4.68483638763428,1.75999999046326,0.0,1.0,0.192339852452278,3.5646960735321,8.68047523498535,-0.0218615140765905,3.0,0.0722155347466469,0.0,0.0,62.8261985778809,0.215128555893898,177.0,0.851616382598877,1.36096084117889,0.0,137.369338989258,1.33763945102692,-0.328225016593933,0.776000022888184,0.240562617778778,-163.53271484375,0.0,0.358304977416992,-18.2857208251953,0.0,0.537174642086029,0.421465784311295,0.00383161008358002,0.0,0.0,18.4716911315918,20.6226787567139,0.0,0.300627797842026,1.0,0.667501389980316,0.0,0.0625,0.558143734931946,0.794633686542511,76.0,0.0,194.197998046875,0.0427088923752308,0.700689017772675,0.0,57.2017,3.0,2.6864,0.666666686534882,0.332484126091003,1.46533012390137,0.0,3.30192732810974,0.16666667163372,0.0,659.039978027344,4.59271669387817,31.9720726013184,7.23117923736572,21.2077178955078,0.0,383.307281494141,20.3366813659668,3.23723077774048,,27.4727191925049,2.26744174957275,293.0,8.60305976867676,20.3868732452393,1.57757937908173,11.9944229125977,0.253031075000763,27.0,32.4683074951172,6.02056169509888,19.2240390777588,0.0,0.0,0.0,1694.97827148438,4.66793203353882,10.2008304595947,2.0,1269.35095214844,6.0,3.66204619407654,0.108870349824429,113.93367767334,1042.81079101562,2.94604754447937,0.0,135.633499145508,0.332498610019684,1.0,0.0,0.0,138.403915405273,42.688835144043,7.28984498977661,-0.395826309919357,8.0,1.62337851524353,491.829742431641,0.0,-0.0442600697278976,1.03595471382141,6.97246885299683,35.9305839538574,275.773254394531,1.15294694900513,0.927784442901611,0.670545279979706,2.0,328.297027587891,2.11999988555908,0.34552201628685,17.6448631286621,0.0,0.428571432828903,0.0502961166203022,29.8353118896484,9.2421875,56.7531280517578,-0.0619000010192394,2.0,-67.5623321533203,3.86776859504132,2.13883304595947,2.0,1.0,69.81,1.76,-7.55460977554321,1.31209361553192,1.14471423625946,3.0,0.0,0.75,0.195644080638885
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,14.0,-0.35731640458107,0.111314848065376,1.38053095340729,7.3125,0.0755857601761818,10.8398838043213,0.0,1.0,2.22305798530579,0.303630888462067,0.117517948150635,0.307116836309433,0.0,2.19790649414062,0.0,5.48096895217896,0.0,5.0,0.0,2.36686515808105,0.0,-0.0335905402898788,4.0,0.258752793073654,1.0,0.0,53.7678985595703,0.0,161.0,0.739745199680328,0.80246776342392,1.0,155.73583984375,0.786946952342987,-0.324189305305481,0.953999996185303,0.0,-231.545700073242,1.0,0.0,-30.0278987884521,0.16666667163372,0.0,0.362444311380386,0.283662766218185,14.0,2.0,22.6656913757324,32.6110153198242,0.70710676908493,0.186176240444183,1.0,0.679956614971161,0.0,0.384615384615385,0.519913792610168,1.01094925403595,58.0,1.0,206.161997795105,0.041627548635006,0.685501217842102,0.0,56.7168,0.0,0.3115,0.981125235557556,0.450991272926331,3.32911062240601,0.0,1.31037068367004,0.288675129413605,0.0,494.070007324219,2.08585000038147,31.972677230835,6.30413341522217,23.5311241149902,1.0,360.697235107422,18.8864231109619,1.21754932403564,99.7900009155273,23.3808555603027,0.722775995731354,337.0,9.33009624481201,27.8798160552979,0.380336970090866,11.9984836578369,0.217999920248985,27.0,29.5943088531494,4.91400766372681,22.164493560791,2.0,0.0,0.0,879.05810546875,3.19255828857422,10.4972229003906,0.0,869.51220703125,0.0,1.8198299407959,0.204176470637321,161.005477905273,706.517272949219,0.94701474905014,1.13008189201355,239.380523681641,0.320043385028839,0.0,0.0,0.0,175.136856079102,68.7748489379883,9.8568992614746,-0.475835651159286,9.0,0.480935782194138,723.482238769531,3.5361020565033,-0.0617085322737694,0.123080663383007,4.60395860671997,50.2842216491699,330.872711181641,1.20664012432098,0.741247236728668,0.0519884414970875,0.0,491.9365234375,1.46000003814697,0.447005808353424,20.2563209533691,0.0,0.5,0.0706435441970825,125.911315917969,14.0,75.7823944091797,0.532599985599518,0.0,-112.67211151123,7.3125,4.89221143722534,7.0,5.0,99.79,5.48096885813149,-14.6118326187134,1.33334934711456,0.333333343267441,7.0,2.0,1.0,0.500825941562653
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,20.0454540252686,-0.68756365776062,0.137922406196594,0.849614679813385,10.7142858505249,0.554872155189514,14.2020702362061,4.0,4.0,2.47690725326538,0.286839962005615,-0.386142015457153,0.240410357713699,0.0,3.63153743743896,3.96540641784668,7.90842866897583,0.0,6.0,0.0277777779847383,4.50553750991821,6.8165454864502,0.212169349193573,8.0,0.228968039155006,2.0,0.0,90.0426025390625,0.0248451996594667,420.0,0.662158608436584,0.850423991680145,0.0,232.936462402344,0.922981262207031,-0.343953132629395,1.15400004386902,0.0,-573.927917480469,2.0,0.0833333358168602,-40.384880065918,0.090909093618393,0.117851130664349,0.355440676212311,6.1931300163269,8.0,0.0,28.9768981933594,54.1268920898438,0.852802872657776,0.216250419616699,0.0,0.658099114894867,0.0,0.272727272727273,0.46730563044548,1.62147855758667,100.0,2.0,328.28999710083,0.0575787797570229,0.94212156534195,0.0,92.7496,0.0,2.642,1.48803389072418,0.516382932662964,3.41432476043701,0.0,4.32350397109985,0.0833333358168602,0.0,834.099975585938,4.83826780319214,31.9730739593506,8.82896137237549,38.7933349609375,0.0,525.302673339844,28.6616039276123,3.43329286575317,185.960006713867,41.601375579834,1.96771156787872,1189.0,13.4924612045288,38.6935348510742,1.48136377334595,11.9962186813354,0.132010400295258,36.0,43.8631019592285,6.6298041343689,48.4480857849121,0.0,0.0,0.090909093618393,1883.67993164062,4.30932474136353,10.4955835342407,0.0,1902.40283203125,6.0,2.47907018661499,0.115948215126991,305.468048095703,1855.13806152344,1.56766033172607,0.0769230797886848,752.637268066406,0.341900885105133,0.0,1.00394487380981,0.0,215.42529296875,127.37638092041,26.7261829376221,-0.842403411865234,18.0,0.95037716627121,1678.63842773438,2.11601543426514,-0.0592763610184193,0.393195003271103,4.64248180389404,79.6131973266602,448.361755371094,1.95878374576569,0.771031975746155,0.235042124986649,0.0,1104.71044921875,1.67999994754791,0.479077249765396,39.2283172607422,0.0,0.461538463830948,0.0166666675359011,155.995513916016,20.0454545454545,158.699188232422,2.48860001564026,0.0,-391.016082763672,10.7142857142857,3.12414956092834,10.0,6.0,185.96,7.90842872008325,-27.5141448974609,1.33912920951843,1.67667174339294,10.0,4.0,0.857142865657806,0.74254035949707
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,2.0,-0.0784795805811882,7.96349791665207e-11,27.5353393554688,0.0,0.0,0.993030488491058,0.0,0.0,0.0,0.194552898406982,0.0,0.444316655397415,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.374149918556213,0.0,0.0,6.30700016021729,0.0,2.0,0.0,0.0,1.0,109.358840942383,0.0,-0.394532114267349,0.0209999997168779,0.0,-33.5208015441895,0.0,0.0,-33.5208015441895,0.0,0.0,0.5,0.781632781028748,1.0,0.0,3.14441394805908,0.243469834327698,0.0,0.166762501001358,0.0,0.625850081443787,0.0,0.0,0.496110141277313,0.191836297512054,2.0,0.0,28.0099992752075,0.0643544048070908,0.668335676193237,0.0,7.121,0.0,-0.1849,0.0,0.428605884313583,0.441219985485077,0.0,0.0,0.0,0.0,7.01000022888184,0.0,16.0059242248535,0.551810503005981,2.77446913719177,0.0,182.927322387695,1.33209192752838,0.0,17.0699996948242,0.0,0.0,1.0,1.11535501480103,0.0,0.0,11.9889917373657,1.0,4.0,3.89558601379395,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,2.69605612754822,0.0,0.0,0.0,0.0,0.347584366798401,53.4671211242676,0.0,0.0,0.0,16.3888053894043,0.374149918556213,0.0,0.0,0.0,73.568473815918,1.2365003824234,5.49787378311157,-0.114684872329235,1.0,0.0,89.5918960571289,0.0,-0.114684872329235,0.0,2.12494397163391,52.3307037353516,182.927322387695,7.90799647987228e-11,0.625850081443787,0.0,0.0,56.0710945129395,1.46000003814697,0.0,18.8099021911621,0.0,0.0,0.0,109.358840942383,2.0,31.964075088501,-0.884100019931793,0.0,-9.7976655960083,0.0,109.358840942383,1.0,0.0,17.07,0.0,-9.7976655960083,1.42471599578857,0.0,1.0,0.0,0.0,0.156959161162376
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,15.0,-0.255111306905746,0.102000571787357,0.400680601596832,6.55401659011841,0.203384175896645,14.8915748596191,0.0,0.0,2.18566012382507,0.219310730695724,-0.193389430642128,0.19049733877182,0.0,3.0909903049469,0.75,7.875,1.0,8.0,0.0,2.10485434532166,0.0,0.121190220117569,2.0,0.0314601473510265,2.0,0.0,76.9517974853516,0.0,176.0,4.59107398986816,7.70150947570801,0.0,125.808929443359,7.24458932876587,-0.322603613138199,4.50099992752075,0.0,-136.521911621094,0.0,0.0,-12.9448747634888,0.0,0.0,0.437331169843674,13.6434192657471,15.0,2.0,35.4093475341797,50.2004127502441,0.0,0.280626565217972,2.0,0.781697988510132,1.0,0.571428571428571,0.603581249713898,0.848261773586273,66.0,0.0,267.272001266479,0.0236944742500782,0.921144008636475,0.0,77.565,0.0,5.1569,2.48743677139282,0.404060810804367,2.83680558204651,0.530330061912537,0.0,0.0,0.0,1015.05999755859,2.62760186195374,31.9740753173828,10.5358209609985,40.5826110839844,0.0,558.176086425781,36.3139381408691,1.15533006191254,110.959999084473,52.6656303405762,1.03033006191254,412.0,13.4536924362183,36.389705657959,0.353553384542465,11.8900003433228,0.296367108821869,36.0,43.7766532897949,10.2177677154541,41.1720733642578,0.0,0.0,0.5,1508.74377441406,12.2639818191528,12.2781000137329,7.0,1294.44665527344,0.0,8.61229228973389,0.202039510011673,259.624938964844,1126.73022460938,8.20345878601074,1.94994282722473,281.732727050781,0.218302026391029,0.0,3.59944701194763,0.0,324.688903808594,110.490455627441,7.86963367462158,-0.236891061067581,4.0,5.30291700363159,625.380920410156,0.0,-0.0224617775529623,5.70128536224365,5.31668376922607,26.6001605987549,450.497833251953,1.51894927024841,0.968539834022522,1.64316761493683,0.0,488.858978271484,1.78999996185303,4.52800750732422,13.6552858352661,0.947782635688782,0.5,0.0,18.1306953430176,15.0,72.5045394897461,3.69370007514954,3.0,-78.6785049438477,6.55401662049861,0.101282387971878,5.0,8.0,110.96,7.875,-7.46021890640259,1.44497323036194,0.0,5.0,0.0,1.0,0.323013633489609
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,24.0384616851807,-0.135092437267303,0.016115128993988,0.0,13.2231407165527,-0.0165358185768127,61.9498825073242,2.0,0.0,3.08633852005005,0.102058783173561,-0.00755815440788865,0.474784314632416,0.0,4.62620306015015,13.2283449172974,8.71005916595459,0.0,12.0,0.020833333954215,7.08583450317383,12.7224225997925,0.0452958308160305,1.0,0.0395418852567673,1.0,0.0,70.4521026611328,0.0418704636394978,602.0,0.750617384910583,0.984640419483185,5.0,372.034088134766,1.17559278011322,-0.303442746400833,1.82599997520447,0.0,-620.91064453125,0.0,0.0555555559694767,-39.8827972412109,2.07621812820435,0.142717450857162,0.0234205890446901,0.86694723367691,8.0,8.0,31.6229686737061,988.492858886719,1.43587291240692,0.131825417280197,0.0,0.563719570636749,0.0,0.461538461538462,0.504518866539001,0.94082635641098,118.0,0.0,340.205991744995,0.018684770911932,0.167416498064995,0.0,101.615,0.0,5.9339,1.56771421432495,0.419704020023346,29.4128322601318,0.0,4.64039134979248,0.383276641368866,0.0,1850.07995605469,5.94012260437012,14.0040864944458,31.5387191772461,31.3667907714844,0.0,819.021728515625,29.5425109863281,4.70700168609619,94.5800018310547,38.6448822021484,3.42326045036316,1863.0,15.1030654907227,42.0888671875,2.19306755065918,11.8500003814697,0.161645844578743,50.0,54.6950302124023,8.70460224151611,47.7721710205078,1.0,0.0,0.0,1877.1064453125,5.91627931594849,9.60494995117188,2.0,2014.11572265625,7.0,3.82730865478516,0.174224615097046,409.918090820312,1967.27160644531,2.55548405647278,0.0625,684.137634277344,0.436280459165573,7.0,3.54737591743469,6.0,108.672515869141,1976.53686523438,13.5869426727295,-0.728135347366333,17.0,1.68630254268646,1423.19165039062,1.35085594654083,-0.0467701330780983,1.02587997913361,5.60770702362061,55.8160629272461,480.706604003906,0.998330295085907,0.960458099842072,0.63264262676239,0.0,802.280944824219,2.55999994277954,0.420629739761353,15.9332637786865,0.0,0.5,0.0478688888251781,33.7189750671387,24.0384615384615,317.248626708984,0.931100010871887,7.0,-529.475769042969,13.2231404958678,0.98975032567978,6.0,12.0,117.94,8.71005917159763,-34.0096855163574,0.947643458843231,0.0,2.0,0.0,1.0,0.386456578969955
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,27.0460186004639,-0.161313682794571,0.14841827750206,0.99295037984848,8.79084300994873,-0.00809720903635025,17.1987476348877,2.0,7.0,10.8556604385376,,-0.364670753479004,0.226587191224098,0.0,21.2103939056396,1.0,3.51734066009521,0.0,1.0,0.0837651267647743,36.0773658752441,6.67383241653442,-0.260594606399536,10.0,0.425410479307175,0.0,1.0,94.7104034423828,0.275249153375626,616.0,4.47846221923828,7.35136604309082,3.0,304.784240722656,10.6620197296143,,3.36500000953674,0.0,-1184.66918945312,5.0,0.151780605316162,-75.514533996582,6.59288120269775,0.679380238056183,0.491038829088211,16.7772159576416,3.0,0.0,28.6645545959473,79.2753677368164,0.0,0.218745902180672,0.0,0.563452064990997,0.0,0.027027027027027,0.458863496780396,2.19008803367615,198.0,6.0,471.699988365173,0.0541747473180294,0.935397028923035,1.0,117.7689,0.0,-2.1639,4.28878307342529,0.360634654760361,3.8970160484314,0.262891709804535,33.2407188415527,1.99774813652039,11.3824100494385,2359.1201171875,13.4533796310425,,10.7491235733032,49.4029502868652,1.0,401.160583496094,42.6053047180176,10.9685115814209,201.850006103516,73.2652435302734,7.58956289291382,2696.0,19.0305862426758,102.415489196777,5.71649074554443,,0.0996971055865288,56.0,64.9874496459961,10.562237739563,127.433067321777,1.0,0.0,0.0,6366.54833984375,9.58513164520264,,1.0,7939.1787109375,8.0,7.38569402694702,0.0563883185386658,274.649017333984,7994.6630859375,6.01271295547485,0.650697648525238,1067.53625488281,0.436547935009003,2.0,0.812641024589539,0.0,88.6005020141602,203.401611328125,26.4069328308105,-1.6968230009079,15.0,4.43105220794678,2713.720703125,9.74951362609863,-0.108160823583603,2.89141702651978,,113.33765411377,393.384735107422,2.55260848999023,0.574589490890503,1.93312275409698,3.0,1529.05139160156,2.55999994277954,2.07464027404785,37.823127746582,0.096824586391449,0.454545468091965,0.663078248500824,297.008392333984,27.0460189919649,212.790893554688,4.09600019454956,0.0,-827.099243164062,8.79084287200832,1.25779235363007,10.0,1.0,203.05,3.51734072022161,-52.7219009399414,1.31053698062897,0.0,10.0,0.0,0.833333313465118,0.962012469768524
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_constitutional.csv b/cv/data/csv/LOAEL_constitutional.csv
index 5aa77fd..708f889 100644
--- a/cv/data/csv/LOAEL_constitutional.csv
+++ b/cv/data/csv/LOAEL_constitutional.csv
@@ -1,445 +1,445 @@
-SMILES,nB,nAtom,ALogP,ALogp2,nRotB,XLogP,MLogP,nAtomP,AMR,nAtomLC
-InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,22.0,36.0,1.80680000782013,3.26452612876892,3.0,1.83399999141693,2.11999988555908,6.0,86.92919921875,0.0
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,15.0,36.0,1.37639999389648,1.89447700977325,0.0,-0.225999996066093,2.55999994277954,2.0,61.7238006591797,0.0
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,21.0,29.0,4.09600019454956,16.7772159576416,3.0,3.36500000953674,2.33999991416931,6.0,94.7104034423828,6.0
-InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,32.0,53.0,1.67869997024536,2.81803369522095,10.0,0.966000020503998,2.45000004768372,19.0,124.218597412109,12.0
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,19.0,27.0,2.72370004653931,7.41854190826416,3.0,2.76999998092651,1.67999994754791,5.0,77.7978973388672,7.0
-InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,13.0,27.0,0.847299993038177,0.717917263507843,2.0,1.65799999237061,1.57000005245209,7.0,48.8867988586426,3.0
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,13.0,19.0,1.09829998016357,1.20626294612885,3.0,1.59200000762939,1.78999996185303,7.0,53.1162986755371,5.0
-InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,26.0,40.0,0.523899972438812,0.27447122335434,5.0,1.64499998092651,2.11999988555908,11.0,82.3193969726562,4.0
-InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,29.0,40.0,2.86739993095398,8.22198295593262,7.0,3.48799991607666,1.89999997615814,13.0,84.4343032836914,4.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,11.0,23.0,1.61650002002716,2.61307215690613,2.0,2.64599990844727,2.45000004768372,9.0,52.4303016662598,3.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,28.0,66.0,-0.770600020885468,0.59382438659668,16.0,7.65399980545044,3.66000008583069,12.0,106.09700012207,11.0
-InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,24.0,38.0,3.51950001716614,12.3868799209595,5.0,3.32200002670288,2.23000001907349,6.0,88.2409973144531,4.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,6.0,10.0,0.89980000257492,0.809640049934387,1.0,0.801999986171722,1.12999999523163,0.0,29.2457008361816,7.0
-InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,27.0,46.0,0.092399999499321,0.00853776000440121,7.0,1.52100002765656,1.67999994754791,17.0,96.6485977172852,7.0
-InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,26.0,46.0,-0.0520000010728836,0.00270400010049343,6.0,0.96100002527237,3.0,8.0,97.663200378418,5.0
-InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,18.0,32.0,1.4592000246048,2.12926459312439,7.0,4.32600021362305,1.67999994754791,14.0,41.8664016723633,9.0
-InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,28.0,41.0,3.78710007667542,14.3421268463135,6.0,4.20900011062622,2.23000001907349,6.0,88.0281982421875,7.0
-InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,21.0,33.0,-0.372999995946884,0.139128997921944,1.0,1.21099996566772,2.45000004768372,9.0,68.841796875,2.0
-InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,20.0,34.0,-0.606299996376038,0.367599695920944,3.0,0.982999980449677,2.23000001907349,14.0,69.1834030151367,3.0
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,15.0,22.0,-0.402099996805191,0.161684408783913,0.0,-0.5,2.00999999046326,11.0,32.0351982116699,0.0
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,5.0,13.0,0.24609999358654,0.060565210878849,2.0,-0.741999983787537,1.24000000953674,4.0,15.5367002487183,6.0
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,22.0,35.0,2.66939997673035,7.12569618225098,5.0,1.82099997997284,2.67000007629395,6.0,90.053596496582,7.0
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,14.0,23.0,1.85249996185303,3.43175625801086,1.0,2.57100009918213,2.67000007629395,13.0,61.0769004821777,0.0
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,14.0,29.0,2.53099989891052,6.40596103668213,2.0,2.53699994087219,2.33999991416931,10.0,58.3736991882324,5.0
-InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,15.0,32.0,1.94060003757477,3.76592826843262,3.0,2.59899997711182,1.78999996185303,9.0,49.0110015869141,6.0
-InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,15.0,30.0,2.3306999206543,5.43216228485107,3.0,2.20900011062622,2.23000001907349,10.0,66.9095993041992,5.0
-InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,28.0,55.0,3.57340002059937,12.7691879272461,6.0,4.36899995803833,3.32999992370605,19.0,114.379302978516,10.0
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,9.0,17.0,-1.55309998989105,2.4121196269989,0.0,0.180000007152557,1.78999996185303,9.0,39.6609001159668,0.0
-InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,21.0,40.0,1.78460001945496,3.18479704856873,5.0,1.98199999332428,2.33999991416931,7.0,82.2531967163086,8.0
-InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,20.0,29.0,2.27290010452271,5.16607427597046,3.0,2.31100010871887,2.00999999046326,9.0,69.720703125,3.0
-InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,15.0,25.0,-0.740000009536743,0.547599971294403,3.0,-0.231000006198883,1.57000005245209,14.0,57.7993011474609,8.0
-InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,28.0,39.0,1.60029995441437,2.56096005439758,3.0,1.88699996471405,2.33999991416931,11.0,106.464797973633,3.0
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,9.0,14.0,-1.34529995918274,1.80983209609985,1.0,-0.958999991416931,1.57000005245209,9.0,31.4822998046875,3.0
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,13.0,28.0,0.144099995493889,0.02076480910182,5.0,0.096000000834465,1.46000003814697,10.0,51.5987014770508,14.0
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,5.0,12.0,0.914099991321564,0.835578799247742,1.0,0.39300000667572,1.67999994754791,5.0,21.6485004425049,6.0
-InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,31.0,46.0,2.04679989814758,4.18939018249512,5.0,3.21099996566772,3.22000002861023,13.0,116.319297790527,0.0
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,32.0,46.0,1.70640003681183,2.91180086135864,10.0,5.99100017547607,2.23000001907349,19.0,48.3504981994629,10.0
-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%2C1-4H3,18.0,38.0,1.96410000324249,3.85768890380859,11.0,2.00699996948242,1.57000005245209,4.0,77.2726974487305,19.0
-InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,39.0,53.0,2.5239999294281,6.37057590484619,9.0,5.29500007629395,2.33999991416931,22.0,67.4766006469727,7.0
-InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,28.0,44.0,-0.924499988555908,0.854700267314911,7.0,-0.159999996423721,1.78999996185303,23.0,96.6369018554688,8.0
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,14.0,28.0,0.916499972343445,0.839972257614136,4.0,1.86800003051758,2.33999991416931,9.0,63.097900390625,8.0
-InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,13.0,22.0,1.17599999904633,1.38297605514526,3.0,1.19599997997284,2.00999999046326,7.0,52.6820983886719,5.0
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,12.0,25.0,-0.419200003147125,0.175728633999825,3.0,-0.14300000667572,1.46000003814697,2.0,23.6714992523193,3.0
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,14.0,24.0,1.49279999732971,2.2284517288208,2.0,1.89400005340576,2.67000007629395,13.0,63.867000579834,0.0
-InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,23.0,37.0,1.15470004081726,1.33333206176758,5.0,1.23099994659424,2.33999991416931,7.0,79.899299621582,5.0
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,32.0,46.0,1.70640003681183,2.91180086135864,10.0,5.99100017547607,2.23000001907349,19.0,48.3504981994629,10.0
-InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,20.0,41.0,-0.0895000025629997,0.00801024958491325,7.0,2.32999992370605,2.55999994277954,9.0,84.361099243164,10.0
-InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,23.0,55.0,2.9186999797821,8.51880931854248,5.0,4.89300012588501,3.44000005722046,6.0,98.17919921875,4.0
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,16.0,33.0,1.18340003490448,1.40043556690216,3.0,0.544000029563904,1.67999994754791,4.0,60.3378982543945,6.0
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,13.0,33.0,3.03049993515015,9.18393039703369,9.0,4.16699981689453,1.67999994754791,4.0,72.6323013305664,14.0
-InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,27.0,54.0,3.18370008468628,10.1359453201294,7.0,4.5460000038147,3.44000005722046,18.0,111.549301147461,10.0
-InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,23.0,38.0,2.95350003242493,8.72316265106201,5.0,2.20799994468689,2.55999994277954,20.0,89.5288009643555,5.0
-InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,24.0,58.0,-4.31040000915527,18.5795478820801,14.0,4.0939998626709,2.77999997138977,3.0,75.2729034423828,17.0
-InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,19.0,39.0,1.38069999217987,1.90633249282837,7.0,2.46000003814697,1.78999996185303,12.0,79.1855010986328,7.0
-InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,24.0,42.0,2.12649989128113,4.52200222015381,7.0,2.63499999046326,2.89000010490417,12.0,95.3197021484375,8.0
-InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,18.0,35.0,1.26979994773865,1.61239206790924,7.0,2.20700001716614,1.67999994754791,12.0,72.6631011962891,7.0
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,12.0,33.0,-0.0271000005304813,0.00073441001586616,7.0,1.29100000858307,2.00999999046326,4.0,49.7907981872559,13.0
-InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,17.0,31.0,-0.706900000572205,0.499707609415054,7.0,0.526000022888184,1.78999996185303,11.0,16.86669921875,4.0
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,11.0,17.0,1.90939998626709,3.64580845832825,0.0,1.20200002193451,1.89999997615814,7.0,52.7841987609863,0.0
-InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,21.0,25.0,2.16599988937378,4.69155597686768,0.0,0.83899998664856,1.35000002384186,4.0,76.9888000488281,0.0
-InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,30.0,46.0,-0.492300003767014,0.242359295487404,7.0,-0.727999985218048,2.11999988555908,22.0,102.546501159668,7.0
-InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,25.0,52.0,0.783999979496002,0.6146559715271,9.0,2.65799999237061,1.89999997615814,5.0,91.6577987670898,9.0
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,11.0,26.0,1.48800003528595,2.21414399147034,4.0,2.26799988746643,1.67999994754791,6.0,50.0533981323242,12.0
-InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,18.0,34.0,0.0912000015377998,0.00831743981689215,2.0,0.88400000333786,1.78999996185303,9.0,27.1212005615234,3.0
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,3.0,4.0,-0.840699970722198,0.70677649974823,0.0,0.0520000010728836,1.01999998092651,4.0,2.88579988479614,4.0
-InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,21.0,42.0,0.80680000782013,0.650926232337952,6.0,6.89300012588501,2.23000001907349,13.0,46.3053016662598,5.0
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,16.0,29.0,2.28909993171692,5.2399787902832,6.0,1.46399998664856,1.01999998092651,4.0,70.3099975585938,8.0
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,11.0,22.0,-0.790499985218048,0.624890267848969,2.0,0.80400002002716,2.00999999046326,9.0,47.7925987243652,2.0
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,5.0,14.0,-1.40810000896454,1.98274564743042,2.0,-1.87999999523163,1.46000003814697,0.0,20.5160999298096,6.0
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,14.0,22.0,2.78430008888245,7.75232648849487,1.0,3.44000005722046,2.67000007629395,12.0,64.1875991821289,0.0
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,9.0,19.0,1.60210001468658,2.56672430038452,0.0,0.778999984264374,1.57000005245209,3.0,45.986198425293,0.0
-InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,35.0,56.0,3.3092999458313,10.9514665603638,10.0,3.71700000762939,3.54999995231628,13.0,131.053497314453,10.0
-InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,25.0,44.0,1.26779997348785,1.60731685161591,5.0,3.66799998283386,3.10999989509583,10.0,95.4693984985352,5.0
-InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,31.0,51.0,5.16009998321533,26.6266326904297,7.0,6.42500019073486,3.32999992370605,12.0,116.032600402832,7.0
-InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,16.0,20.0,1.49660003185272,2.23981165885925,1.0,1.35000002384186,2.00999999046326,13.0,62.3646011352539,3.0
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,16.0,24.0,3.06769990921021,9.41078281402588,4.0,4.02799987792969,1.46000003814697,11.0,74.8251037597656,7.0
-InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,19.0,32.0,3.56259989738464,12.6921186447144,5.0,3.20499992370605,1.57000005245209,11.0,83.4717025756836,12.0
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,13.0,22.0,2.41560006141663,5.83512353897095,1.0,3.91799998283386,2.77999997138977,12.0,59.4714012145996,0.0
-InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,20.0,25.0,2.96280002593994,8.77818393707275,2.0,2.80200004577637,2.00999999046326,15.0,88.0734024047852,3.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,6.0,12.0,-0.884400010108948,0.782163381576538,0.0,0.347000002861023,1.24000000953674,5.0,18.7336006164551,0.0
-InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,25.0,47.0,2.36260008811951,5.58187866210938,7.0,2.67199993133545,3.22000002861023,9.0,101.783798217773,10.0
-InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,22.0,44.0,2.56389999389648,6.57358312606812,3.0,2.43300008773804,2.67000007629395,12.0,93.1490020751953,5.0
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,17.0,37.0,1.00569999217987,1.01143252849579,8.0,1.07700002193451,1.67999994754791,10.0,69.9196014404297,18.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,13.0,19.0,0.548799991607666,0.301181435585022,2.0,2.68199992179871,1.57000005245209,12.0,11.273699760437,2.0
-InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,19.0,27.0,2.34859991073608,5.51592206954956,2.0,2.18799996376038,2.11999988555908,12.0,71.6328964233398,2.0
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,14.0,24.0,1.03460001945496,1.07039713859558,4.0,0.94599997997284,2.11999988555908,12.0,52.4924011230469,4.0
-InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,26.0,49.0,0.97630000114441,0.953161716461182,5.0,3.19700002670288,3.0,7.0,87.4697036743164,4.0
-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%2C1-2H3,20.0,42.0,-0.196199998259544,0.0384944416582584,10.0,3.64599990844727,2.77999997138977,12.0,73.9672012329102,7.0
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,9.0,21.0,1.78069996833801,3.17089247703552,1.0,3.44199991226196,2.45000004768372,6.0,44.0035018920898,3.0
-InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,24.0,40.0,3.20600008964539,10.2784357070923,8.0,3.19300007820129,2.00999999046326,11.0,99.8277969360352,12.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,12.0,13.0,2.68379998207092,7.20278263092041,0.0,3.61999988555908,1.46000003814697,7.0,56.1422996520996,0.0
-InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,26.0,48.0,1.0974999666214,1.20450627803802,11.0,7.46600008010864,2.89000010490417,15.0,95.372200012207,12.0
-InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,21.0,41.0,1.31169998645782,1.72055685520172,6.0,2.8840000629425,3.0,11.0,86.7435989379883,10.0
-InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,29.0,49.0,1.21010005474091,1.46434199810028,6.0,1.99100005626678,3.10999989509583,19.0,114.407402038574,4.0
-InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,19.0,41.0,1.38269996643066,1.91185927391052,7.0,2.08100008964539,2.67000007629395,9.0,82.6396026611328,10.0
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,12.0,20.0,2.87529993057251,8.26735019683838,5.0,2.26600003242493,0.910000026226044,5.0,58.2458992004395,13.0
-InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,31.0,47.0,3.34669995307922,11.2004013061523,7.0,4.00799989700317,3.10999989509583,13.0,118.564903259277,6.0
-InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,22.0,34.0,1.11790001392365,1.24970042705536,3.0,2.11100006103516,2.00999999046326,15.0,82.7414016723633,6.0
-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%2C1-5H3,19.0,40.0,2.0171000957489,4.06869220733643,7.0,3.07500004768372,2.00999999046326,11.0,81.5680999755859,9.0
-InChI%3D1S%2FC6H13NO3S.Na%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%3B%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,11.0,24.0,,,2.0,0.319000005722046,1.46000003814697,5.0,,5.0
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,14.0,29.0,2.14450001716614,4.59888029098511,5.0,3.66199994087219,2.11999988555908,6.0,72.3348007202148,8.0
-InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,17.0,29.0,0.391799986362457,0.153507232666016,2.0,3.7739999294281,2.33999991416931,12.0,42.0199012756348,3.0
-InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,29.0,50.0,-0.600399971008301,0.360480159521103,4.0,1.85500001907349,2.77999997138977,10.0,96.1724014282227,2.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,16.0,34.0,-0.993799984455109,0.987638413906097,0.0,2.5699999332428,2.55999994277954,4.0,54.1688003540039,0.0
-InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,23.0,38.0,2.53690004348755,6.43586158752441,5.0,2.63299989700317,2.77999997138977,6.0,100.894401550293,8.0
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,13.0,27.0,0.470899999141693,0.221746817231178,6.0,0.0430000014603138,1.46000003814697,10.0,49.6941986083984,14.0
-InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,19.0,51.0,-3.40750002861023,11.6110563278198,15.0,4.69399976730347,2.55999994277954,4.0,61.4561996459961,20.0
-InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,23.0,46.0,3.76399993896484,14.1676959991455,5.0,2.9449999332428,3.22000002861023,4.0,86.4591979980469,4.0
-InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,28.0,47.0,0.368099987506866,0.135497614741325,10.0,3.58299994468689,2.67000007629395,14.0,95.7761993408203,10.0
-InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,28.0,42.0,0.809000015258789,0.654480993747711,8.0,0.513000011444092,1.78999996185303,23.0,98.4304962158203,7.0
-InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,27.0,45.0,-0.258599996566772,0.0668739601969719,6.0,0.580999970436096,1.67999994754791,19.0,91.4300994873047,7.0
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,15.0,28.0,0.353899985551834,0.125245213508606,3.0,1.15299999713898,2.55999994277954,11.0,65.427001953125,4.0
-InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,26.0,42.0,2.90359997749329,8.43089294433594,3.0,2.32299995422363,3.0,6.0,95.2941970825195,3.0
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,25.0,35.0,1.04019999504089,1.08201599121094,6.0,2.47099995613098,2.11999988555908,17.0,50.7649993896484,3.0
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,14.0,18.0,1.60689997673035,2.58212757110596,3.0,1.47000002861023,1.46000003814697,7.0,53.8456993103027,5.0
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,12.0,20.0,-1.75929999351501,3.09513640403748,2.0,-0.178000003099442,1.46000003814697,7.0,36.4584999084473,4.0
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,10.0,17.0,-0.228699997067451,0.0523036904633045,1.0,0.497000008821487,1.89999997615814,10.0,40.5047988891602,2.0
-InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,25.0,40.0,1.00969994068146,1.01949405670166,8.0,4.80200004577637,1.89999997615814,13.0,45.0452995300293,5.0
-InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,15.0,20.0,0.309899985790253,0.0960380136966705,3.0,0.727999985218048,1.35000002384186,8.0,52.4916000366211,5.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,8.0,14.0,0.575399994850159,0.33108514547348,0.0,0.901000022888184,1.89999997615814,7.0,39.2218017578125,0.0
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,5.0,6.0,3.35560011863708,11.2600517272949,0.0,4.80999994277954,1.24000000953674,2.0,59.7634010314941,6.0
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,16.0,29.0,1.3128000497818,1.72344386577606,4.0,1.34399998188019,2.45000004768372,6.0,58.9953002929688,5.0
-InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,35.0,55.0,-3.39549994468689,11.5294198989868,1.0,0.987999975681305,2.77999997138977,15.0,87.268798828125,3.0
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,5.0,13.0,0.24549999833107,0.0602702498435974,2.0,-0.837999999523163,1.24000000953674,4.0,15.0614004135132,6.0
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,11.0,31.0,0.376700013875961,0.141902893781662,7.0,2.28800010681152,2.11999988555908,3.0,52.271598815918,12.0
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,23.0,39.0,1.12249994277954,1.2600063085556,6.0,5.04899978637695,1.78999996185303,13.0,45.494800567627,7.0
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,20.0,28.0,4.80690002441406,23.1062870025635,3.0,4.05600023269653,2.45000004768372,6.0,93.4157028198242,5.0
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,17.0,28.0,-0.758099973201752,0.574715614318848,1.0,0.444000005722046,1.89999997615814,13.0,62.8418006896973,3.0
-InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,28.0,52.0,3.67880010604858,13.5335693359375,7.0,4.44899988174438,3.66000008583069,13.0,113.098602294922,4.0
-InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,15.0,25.0,0.995999991893768,0.992016017436981,2.0,1.87199997901917,1.89999997615814,8.0,54.2915000915527,5.0
-InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,24.0,39.0,0.29449999332428,0.0867302492260933,4.0,1.09300005435944,1.57000005245209,16.0,85.3779983520508,7.0
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,13.0,25.0,0.328500002622604,0.107912249863148,4.0,1.37000000476837,2.23000001907349,10.0,51.1553993225098,6.0
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,4.0,5.0,3.29780006408691,10.8754844665527,0.0,2.72699999809265,1.12999999523163,0.0,22.2140007019043,5.0
-InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,16.0,27.0,1.98919999599457,3.95691657066345,3.0,2.04200005531311,1.89999997615814,10.0,57.8689002990723,6.0
-InChI%3D1S%2FC48H72O14%2Fc1-11-25%282%2943-28%285%2917-18-47%2862-43%2923-34-20-33%2861-47%2916-15-27%284%2942%2826%283%2913-12-14-32-24-55-45-40%2849%2929%286%2919-35%2846%2851%2958-34%2948%2832%2C45%2952%2959-39-22-37%2854-10%2944%2831%288%2957-39%2960-38-21-36%2853-9%2941%2850%2930%287%2956-38%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C33-45%2C49-50%2C52H%2C11%2C16%2C20-24H2%2C1-10H3%2Ft25-%2C26-%2C28-%2C30-%2C31-%2C33%2B%2C34-%2C35-%2C36-%2C37-%2C38-%2C39-%2C40%2B%2C41-%2C42-%2C43%2B%2C44-%2C45%3F%2C47%2B%2C48%3F%2Fm0%2Fs1,68.0,134.0,-0.986800014972687,0.973774254322052,8.0,2.27800011634827,5.19999980926514,4.0,221.266693115234,4.0
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,12.0,32.0,0.920199990272522,0.846768021583557,8.0,2.62700009346008,1.78999996185303,3.0,60.9308013916016,13.0
-InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,20.0,28.0,1.23249995708466,1.51905620098114,1.0,0.736999988555908,2.11999988555908,8.0,62.2831001281738,2.0
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,9.0,20.0,-0.0861999988555908,0.0074304398149252,3.0,0.314999997615814,1.24000000953674,6.0,41.1959991455078,10.0
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,25.0,31.0,-0.986199975013733,0.972590446472168,5.0,-3.09400010108948,1.89999997615814,19.0,39.0512008666992,3.0
-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%29,16.0,26.0,1.73619997501373,3.01439046859741,2.0,2.29200005531311,2.45000004768372,14.0,63.7247009277344,5.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,7.0,12.0,1.77209997177124,3.14033842086792,0.0,1.60399997234344,2.00999999046326,6.0,35.6720008850098,0.0
-InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,30.0,67.0,0.873000025749207,0.762129008769989,4.0,8.26299953460693,3.76999998092651,3.0,102.640800476074,7.0
-InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,29.0,49.0,1.35889995098114,1.84660923480988,8.0,1.91199994087219,2.67000007629395,11.0,109.198997497559,7.0
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,11.0,20.0,1.23819994926453,1.5331392288208,4.0,0.52700001001358,1.01999998092651,4.0,47.5918006896973,12.0
-InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,22.0,41.0,0.604600012302399,0.365541160106659,6.0,3.83299994468689,2.23000001907349,11.0,78.2163009643555,7.0
-InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,23.0,36.0,1.56050002574921,2.4351601600647,8.0,4.8289999961853,1.57000005245209,13.0,43.6666984558105,7.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,10.0,23.0,1.54589998722076,2.38980674743652,0.0,1.5,2.33999991416931,7.0,47.3516006469727,0.0
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,4.0,5.0,3.01099991798401,9.06612110137939,0.0,2.58999991416931,1.12999999523163,0.0,17.5790004730225,5.0
-InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,24.0,34.0,0.889299988746643,0.790854513645172,3.0,0.651000022888184,2.77999997138977,6.0,97.0450973510742,2.0
-InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,17.0,30.0,1.72500002384186,2.97562503814697,2.0,1.12199997901917,2.33999991416931,6.0,66.5615997314453,0.0
-InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,30.0,48.0,-1.26279997825623,1.5946638584137,3.0,1.65400004386902,2.77999997138977,10.0,92.1615982055664,2.0
-InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,21.0,37.0,2.61719989776611,6.84973573684692,2.0,2.10599994659424,3.10999989509583,10.0,89.7050018310547,0.0
-InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,15.0,27.0,-0.797699987888336,0.636325299739838,4.0,2.06599998474121,2.00999999046326,12.0,54.3664016723633,6.0
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,16.0,26.0,0.958400011062622,0.918530583381653,5.0,3.48000001907349,1.46000003814697,14.0,33.2788009643555,7.0
-InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,26.0,38.0,2.28889989852905,5.23906326293945,7.0,2.96799993515015,2.23000001907349,14.0,90.2190017700195,7.0
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,18.0,24.0,2.50939989089966,6.29708814620972,4.0,2.83200001716614,1.67999994754791,12.0,71.3572006225586,4.0
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,11.0,22.0,-0.604300022125244,0.365178495645523,2.0,-0.794000029563904,2.00999999046326,7.0,46.2379989624023,4.0
-InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,19.0,31.0,1.63339996337891,2.66799545288086,4.0,2.52900004386902,2.89000010490417,13.0,74.8595962524414,2.0
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,11.0,19.0,-0.154499992728233,0.023870250210166,1.0,1.76499998569489,1.78999996185303,10.0,12.6099996566772,2.0
-InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,22.0,36.0,2.86400008201599,8.20249557495117,7.0,3.35899996757507,1.78999996185303,10.0,92.7779998779297,10.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,11.0,19.0,0.655900001525879,0.430204808712006,2.0,0.58899998664856,2.00999999046326,10.0,43.3296012878418,4.0
-InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,22.0,46.0,1.38370001316071,1.91462564468384,9.0,4.35500001907349,2.33999991416931,14.0,95.885597229004,10.0
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,17.0,35.0,0.662400007247925,0.43877375125885,4.0,0.416999995708466,2.00999999046326,11.0,65.9386978149414,6.0
-InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,30.0,76.0,-6.03840017318726,36.4622764587402,20.0,7.50799989700317,3.44000005722046,3.0,92.7425003051758,23.0
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,10.0,18.0,0.0841000005602837,0.0070728100836277,1.0,0.834999978542328,1.46000003814697,8.0,55.7243003845215,2.0
-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%29,14.0,31.0,-0.300300002098083,0.0901800915598869,2.0,1.00399994850159,1.89999997615814,3.0,56.019401550293,4.0
-InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,32.0,49.0,5.22319984436035,27.2818183898926,8.0,6.21500015258789,3.0,13.0,138.95979309082,6.0
-InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,18.0,27.0,-0.171800002455711,0.0295152403414249,4.0,2.48499989509583,1.57000005245209,7.0,34.1375007629395,4.0
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,25.0,22.0,5.35629987716675,28.6899490356445,0.0,5.97900009155273,1.35000002384186,0.0,88.0130996704102,0.0
-InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,21.0,40.0,2.35870003700256,5.56346559524536,7.0,2.69199991226196,1.89999997615814,8.0,86.383903503418,9.0
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,14.0,14.0,2.55640006065369,6.53518104553223,0.0,2.40599989891052,1.67999994754791,10.0,59.7775993347168,2.0
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,13.0,32.0,2.17689990997314,4.73889350891113,5.0,2.37199997901917,1.89999997615814,6.0,59.0262985229492,14.0
-InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,24.0,41.0,3.0789999961853,9.48024082183838,4.0,1.61099994182587,2.55999994277954,6.0,88.7582015991211,3.0
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,20.0,24.0,4.24259996414185,17.9996547698975,0.0,4.35500001907349,1.67999994754791,2.0,78.1775970458984,0.0
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,17.0,20.0,3.94350004196167,15.5511922836304,2.0,2.41400003433228,1.67999994754791,11.0,69.4048004150391,5.0
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,7.0,17.0,-1.05820000171661,1.11978721618652,0.0,0.9200000166893,2.00999999046326,2.0,23.17919921875,0.0
-InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,24.0,34.0,0.430400013923645,0.185244157910347,3.0,0.189999997615814,2.77999997138977,6.0,92.4567031860352,2.0
-InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,24.0,41.0,0.0899000018835068,0.00808200985193253,8.0,3.51600003242493,2.23000001907349,7.0,95.2766036987305,9.0
-InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,32.0,47.0,0.870299994945526,0.757422089576721,8.0,1.44400000572205,3.0,28.0,116.773002624512,8.0
-InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,22.0,42.0,2.19510006904602,4.81846380233765,4.0,2.9449999332428,2.45000004768372,10.0,91.869499206543,8.0
-InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,13.0,16.0,0.310000002384186,0.096100002527237,1.0,-1.02900004386902,1.35000002384186,10.0,52.5013008117676,2.0
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,17.0,24.0,3.23449993133545,10.4619903564453,2.0,2.26799988746643,1.67999994754791,5.0,68.1818008422852,5.0
-InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,24.0,51.0,2.95819997787476,8.75094699859619,4.0,5.3899998664856,3.54999995231628,7.0,102.402496337891,3.0
-InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,39.0,53.0,-0.686900019645691,0.471831619739532,7.0,8.08500003814697,2.77999997138977,35.0,24.1284008026123,3.0
-InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,21.0,41.0,0.125900000333786,0.0158508103340864,6.0,2.53800010681152,2.33999991416931,6.0,82.8873977661133,7.0
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,12.0,25.0,2.56960010528564,6.60284423828125,1.0,3.08400011062622,2.33999991416931,7.0,55.1842002868652,4.0
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,16.0,30.0,1.53540003299713,2.35745310783386,6.0,1.79200005531311,2.33999991416931,12.0,61.0800018310547,5.0
-InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,14.0,19.0,1.46700000762939,2.15208911895752,3.0,2.16899991035461,1.67999994754791,7.0,57.8325004577637,5.0
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,6.0,20.0,-0.369500011205673,0.136530250310898,2.0,0.637000024318695,1.78999996185303,0.0,32.1301002502441,7.0
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,13.0,22.0,0.825600028038025,0.681615352630615,3.0,1.54100000858307,2.00999999046326,7.0,53.0596008300781,6.0
-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%29,17.0,31.0,1.31060004234314,1.71767234802246,2.0,2.06800007820129,2.33999991416931,11.0,63.7770004272461,5.0
-InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,19.0,35.0,1.84070003032684,3.38817644119263,4.0,2.65599989891052,3.0,6.0,81.9279022216797,6.0
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,10.0,23.0,0.521200001239777,0.271649450063705,2.0,1.56599998474121,2.33999991416931,6.0,48.119800567627,4.0
-InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,33.0,75.0,7.00880002975464,49.1232757568359,10.0,9.92399978637695,4.65000009536743,21.0,151.312805175781,24.0
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,13.0,17.0,-0.391999989748001,0.153663992881775,0.0,-0.0860000029206276,1.67999994754791,12.0,45.9813995361328,0.0
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,13.0,19.0,1.20679998397827,1.4563661813736,2.0,1.74300003051758,1.78999996185303,10.0,53.0308990478516,2.0
-InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,23.0,49.0,-0.866299986839294,0.750475704669952,6.0,3.97699999809265,2.77999997138977,8.0,86.5752029418945,8.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,8.0,12.0,0.0912000015377998,0.00831743981689215,0.0,0.88400000333786,1.46000003814697,8.0,27.1212005615234,0.0
-InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,17.0,34.0,1.28649997711182,1.65508222579956,2.0,3.07800006866455,2.77999997138977,11.0,43.2781982421875,3.0
-InChI%3D1S%2FC14H7ClF3NO5.Na%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%3B%2Fh1-6H%2C%28H%2C20%2C21%29%3B%2Fq%3B%2B1%2Fp-1,25.0,31.0,,,5.0,,1.78999996185303,19.0,,3.0
-InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,21.0,33.0,1.03419995307922,1.06956958770752,3.0,1.35099995136261,1.89999997615814,10.0,72.2846984863281,3.0
-InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,24.0,43.0,0.288500010967255,0.0832322463393211,5.0,1.83299994468689,2.33999991416931,6.0,87.2169036865234,3.0
-InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,23.0,38.0,2.36890006065369,5.61168718338013,5.0,2.28099989891052,2.77999997138977,6.0,95.258399963379,8.0
-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%2C1-3H3,18.0,38.0,1.04059994220734,1.08284831047058,7.0,2.22199988365173,2.55999994277954,9.0,77.7130966186523,8.0
-InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,20.0,29.0,1.93630003929138,3.74925780296326,1.0,1.30099999904633,2.33999991416931,11.0,72.9450988769531,0.0
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,19.0,22.0,4.0327000617981,16.2626686096191,0.0,3.54999995231628,1.78999996185303,2.0,75.8010025024414,0.0
-InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,14.0,22.0,1.19430005550385,1.42635250091553,3.0,2.11800003051758,1.89999997615814,7.0,57.7757987976074,6.0
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,7.0,14.0,1.1055999994278,1.22235131263733,3.0,1.44000005722046,1.01999998092651,6.0,34.782600402832,8.0
-InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,69.0,147.0,-2.47729992866516,6.1370153427124,13.0,1.62100005149841,4.76000022888184,6.0,239.149795532227,3.0
-InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,18.0,35.0,-1.18079996109009,1.39428865909576,8.0,1.22899997234344,2.33999991416931,12.0,64.8467025756836,6.0
-InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,15.0,26.0,-1.90100002288818,3.61380100250244,1.0,-0.363000005483627,1.67999994754791,6.0,43.7458000183105,2.0
-InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,57.0,123.0,-2.57340002059937,6.62238740921021,9.0,5.63000011444092,4.98000001907349,3.0,182.957992553711,2.0
-InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,28.0,49.0,3.03369998931885,9.20333576202393,6.0,3.62800002098083,3.44000005722046,13.0,107.650100708008,6.0
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,10.0,13.0,1.97990000247955,3.92000389099121,0.0,1.61099994182587,1.89999997615814,8.0,45.36669921875,2.0
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,21.0,26.0,3.06080007553101,9.36849689483643,0.0,4.1560001373291,2.11999988555908,2.0,78.0286026000977,0.0
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,17.0,21.0,2.60170006752014,6.76884269714355,0.0,0.592999994754791,2.00999999046326,10.0,66.8199996948242,0.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,3.0,5.0,2.02480006217957,4.09981489181519,0.0,2.75,1.24000000953674,0.0,26.9811992645264,3.0
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,14.0,30.0,0.658900022506714,0.434149205684662,2.0,2.18400001525879,1.67999994754791,7.0,54.185001373291,4.0
-InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,22.0,36.0,3.07229995727539,9.43902683258057,5.0,3.38199996948242,2.67000007629395,7.0,97.2703018188477,5.0
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,23.0,27.0,2.33809995651245,5.46671152114868,0.0,3.00500011444092,2.00999999046326,2.0,76.1249008178711,0.0
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,6.0,20.0,-0.369500011205673,0.136530250310898,2.0,0.637000024318695,1.78999996185303,0.0,32.1301002502441,7.0
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,12.0,29.0,-0.301899999380112,0.0911436080932617,3.0,1.94799995422363,2.11999988555908,3.0,46.2974014282227,5.0
-InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,25.0,52.0,-0.318899989128113,0.101697206497192,8.0,3.57299995422363,2.77999997138977,11.0,93.6939010620117,6.0
-InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,23.0,49.0,0.223800003528595,0.0500864386558533,9.0,4.64900016784668,2.67000007629395,8.0,95.9421997070312,9.0
-InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,25.0,50.0,1.23039996623993,1.51388418674469,7.0,2.72300004959106,3.0,7.0,92.5934982299805,7.0
-InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,23.0,38.0,3.01180005073547,9.07093906402588,6.0,3.89599990844727,2.11999988555908,16.0,92.9802017211914,9.0
-InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,27.0,42.0,0.437799990177155,0.191668838262558,7.0,4.57600021362305,2.67000007629395,17.0,35.9766006469727,8.0
-InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,22.0,40.0,1.85370004177094,3.43620371818542,3.0,2.55100011825562,3.0,13.0,98.2141036987305,6.0
-InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,36.0,65.0,2.5715000629425,6.61261224746704,8.0,3.85999989509583,3.99000000953674,15.0,141.991592407227,5.0
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,16.0,31.0,2.65409994125366,7.04424667358398,5.0,3.17499995231628,1.89999997615814,11.0,77.7763977050781,7.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,7.0,11.0,-0.346500009298325,0.120062246918678,1.0,1.057000041008,1.78999996185303,7.0,7.91300010681152,2.0
-InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,21.0,23.0,3.03819990158081,9.23065948486328,0.0,3.03200006484985,1.67999994754791,2.0,73.127197265625,0.0
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,10.0,24.0,1.94889998435974,3.79821109771729,0.0,1.98199999332428,2.33999991416931,4.0,42.6464004516602,0.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,9.0,18.0,-0.291900008916855,0.0852056071162224,1.0,0.564000010490417,2.00999999046326,8.0,41.1491012573242,2.0
-InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,15.0,34.0,1.00870001316071,1.01747572422028,9.0,0.861000001430511,1.46000003814697,4.0,69.2175979614258,16.0
-InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,54.0,93.0,3.89560008049011,15.1756992340088,13.0,2.77600002288818,4.53999996185303,20.0,219.49870300293,4.0
-InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,10.0,23.0,-2.27539992332458,5.17744493484497,4.0,-3.4210000038147,1.35000002384186,3.0,30.2665996551514,11.0
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,24.0,27.0,2.18950009346008,4.79391002655029,0.0,3.62100005149841,2.00999999046326,0.0,72.0134963989258,0.0
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,12.0,18.0,0.524800002574921,0.275415033102036,0.0,0.582000017166138,2.23000001907349,11.0,48.4634017944336,0.0
-InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,27.0,58.0,0.671299993991852,0.450643688440323,11.0,4.70800018310547,3.0,11.0,106.582000732422,15.0
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,25.0,54.0,-1.27579998970032,1.62766563892365,13.0,3.28099989891052,3.0,8.0,93.1712036132812,12.0
-InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,23.0,48.0,3.57159996032715,12.756326675415,6.0,3.71399998664856,3.22000002861023,4.0,88.9957962036133,4.0
-InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,22.0,36.0,2.3024001121521,5.3010458946228,6.0,3.22199988365173,1.24000000953674,3.0,92.5983963012695,8.0
-InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,23.0,47.0,1.50629997253418,2.26893973350525,10.0,3.31399989128113,2.00999999046326,10.0,106.682998657227,17.0
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,3.0,6.0,1.68799996376038,2.84934401512146,0.0,1.93299996852875,1.46000003814697,2.0,20.460599899292,4.0
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,26.0,22.0,5.84999990463257,34.2224998474121,0.0,6.35799980163574,1.24000000953674,0.0,92.3588027954102,0.0
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,16.0,44.0,0.0366000011563301,0.00133956002537161,12.0,5.35799980163574,2.23000001907349,1.0,79.6408996582031,17.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,6.0,15.0,0.862399995326996,0.743733763694763,3.0,0.955999970436096,1.78999996185303,5.0,26.3542995452881,7.0
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,3.0,10.0,-0.89740002155304,0.805326759815216,1.0,-1.20799994468689,1.46000003814697,0.0,14.5536003112793,4.0
-InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,25.0,40.0,0.0623000003397465,0.00388129008933902,3.0,1.49199998378754,2.67000007629395,18.0,87.6526031494141,3.0
-InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,19.0,40.0,-1.19599997997284,1.43041598796844,2.0,0.925999999046326,2.11999988555908,7.0,58.717098236084,3.0
-InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,21.0,41.0,-0.025900000706315,0.000670809997245669,6.0,2.38000011444092,2.55999994277954,6.0,82.5363006591797,8.0
-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%29,15.0,30.0,0.643100023269653,0.413577616214752,4.0,2.27300000190735,2.23000001907349,11.0,61.6697998046875,5.0
-InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,21.0,30.0,1.65910005569458,2.75261282920837,2.0,1.20799994468689,2.67000007629395,12.0,78.603401184082,4.0
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,4.0,8.0,0.302700012922287,0.0916272923350334,1.0,0.157000005245209,1.35000002384186,3.0,17.396900177002,5.0
-InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,25.0,30.0,2.25,5.0625,3.0,2.23600006103516,1.89999997615814,18.0,86.7166976928711,6.0
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,7.0,12.0,-0.225199997425079,0.0507150404155254,2.0,-0.416000008583069,1.46000003814697,8.0,24.6070003509521,8.0
-InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,32.0,44.0,3.6175000667572,13.0863065719604,5.0,4.46199989318848,3.0,16.0,145.755401611328,3.0
-InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,27.0,52.0,2.17580008506775,4.73410558700562,6.0,3.79299998283386,3.10999989509583,13.0,106.650802612305,8.0
-InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,46.0,62.0,-0.235300004482269,0.0553660914301872,7.0,1.88900005817413,2.77999997138977,40.0,156.334106445312,3.0
-InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,14.0,23.0,-1.59990000724792,2.55967998504639,2.0,-0.790000021457672,1.78999996185303,3.0,35.9198989868164,3.0
-InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,24.0,44.0,-0.354999989271164,0.126025006175041,6.0,1.88100004196167,3.0,14.0,96.2557983398438,9.0
-InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,23.0,41.0,1.77909994125366,3.16519689559937,8.0,2.7039999961853,2.77999997138977,14.0,92.1886978149414,9.0
-InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,22.0,41.0,0.950999975204468,0.904401004314423,4.0,2.56900000572205,2.67000007629395,14.0,80.5294036865234,4.0
-InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,29.0,48.0,0.602699995040894,0.363247275352478,7.0,2.52099990844727,1.67999994754791,16.0,93.6532974243164,7.0
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,12.0,20.0,1.14359998703003,1.30782091617584,2.0,2.45000004768372,1.89999997615814,8.0,53.6752014160156,2.0
-InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,16.0,25.0,3.15240001678467,9.93762588500977,3.0,2.33800005912781,2.11999988555908,10.0,68.4308013916016,9.0
-InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,20.0,31.0,1.34560000896454,1.81063938140869,4.0,2.0239999294281,2.45000004768372,9.0,83.8023986816406,5.0
-InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,22.0,27.0,3.95779991149902,15.6641807556152,2.0,4.57499980926514,2.00999999046326,7.0,95.5805969238281,0.0
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,1.0,3.0,0.567499995231628,0.322056263685226,0.0,-0.35699999332428,1.46000003814697,1.0,7.0145001411438,1.0
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,12.0,30.0,3.01279997825623,9.07696342468262,8.0,3.80900001525879,1.57000005245209,4.0,67.4418029785156,13.0
-InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,23.0,37.0,2.53629994392395,6.43281745910645,7.0,4.17199993133545,1.78999996185303,13.0,44.2360992431641,7.0
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,6.0,15.0,0.120399996638298,0.0144961597397923,2.0,-0.545000016689301,1.12999999523163,4.0,29.9951992034912,7.0
-InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,13.0,22.0,-0.613099992275238,0.375891596078873,1.0,2.08200001716614,1.46000003814697,9.0,35.2267990112305,0.0
-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%2C1-2H3,18.0,34.0,3.98539996147156,15.8834133148193,8.0,4.23000001907349,1.89999997615814,6.0,92.4509963989258,11.0
-InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,22.0,24.0,-0.017000000923872,0.000288999988697469,0.0,1.3400000333786,2.33999991416931,20.0,54.2957992553711,2.0
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,4.0,5.0,-2.40560007095337,5.78691148757935,0.0,-0.152999997138977,0.910000026226044,5.0,1.44289994239807,5.0
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,7.0,13.0,0.840300023555756,0.706104099750519,0.0,0.94599997997284,2.00999999046326,7.0,32.5612983703613,0.0
-InChI%3D1S%2FCBrN%2Fc2-1-3,2.0,3.0,0.729499995708466,0.532170236110687,0.0,0.602999985218048,1.35000002384186,2.0,15.3908004760742,3.0
-InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,31.0,43.0,1.61039996147156,2.59338808059692,10.0,5.46500015258789,2.11999988555908,19.0,43.6910018920898,9.0
-InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,26.0,43.0,0.990599989891052,0.981288373470306,7.0,2.64100003242493,3.22000002861023,14.0,104.525802612305,5.0
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,24.0,43.0,1.53629994392395,2.36021757125854,9.0,3.38800001144409,3.10999989509583,12.0,91.9810028076172,7.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,8.0,18.0,1.51470005512238,2.2943160533905,1.0,2.93799996376038,2.33999991416931,6.0,40.0862007141113,2.0
-InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,24.0,49.0,-2.66849994659424,7.12089204788208,0.0,3.23600006103516,2.89000010490417,11.0,78.5240020751953,0.0
-InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,23.0,45.0,3.22140002250671,10.3774175643921,4.0,3.0550000667572,3.22000002861023,17.0,100.993698120117,6.0
-InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,27.0,42.0,2.30010008811951,5.29046010971069,7.0,3.07100009918213,1.89999997615814,11.0,91.394302368164,8.0
-InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,33.0,62.0,2.26399993896484,5.12569618225098,9.0,3.57399988174438,3.32999992370605,9.0,128.083099365234,7.0
-InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,20.0,33.0,2.63299989700317,6.93268918991089,4.0,1.62600004673004,1.67999994754791,13.0,70.0252990722656,8.0
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,6.0,17.0,0.222499996423721,0.0495062507688999,1.0,0.763000011444092,2.00999999046326,2.0,27.1746006011963,7.0
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,14.0,32.0,0.739300012588501,0.546564519405365,2.0,1.3860000371933,1.67999994754791,4.0,58.6533012390137,4.0
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,24.0,34.0,-2.92689990997314,8.56674385070801,1.0,0.0280000008642673,2.33999991416931,11.0,26.5088005065918,0.0
-InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,16.0,23.0,0.467200011014938,0.218275845050812,3.0,2.32500004768372,1.46000003814697,15.0,19.7500991821289,2.0
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,14.0,38.0,0.898800015449524,0.807841420173645,8.0,3.22099995613098,2.00999999046326,3.0,70.0996017456055,15.0
-InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,25.0,35.0,0.906199991703033,0.821198463439941,3.0,1.35500001907349,2.45000004768372,23.0,90.6166000366211,3.0
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,11.0,24.0,1.04579997062683,1.09369766712189,5.0,1.48300004005432,1.24000000953674,4.0,55.2911987304688,12.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,6.0,12.0,0.351799994707108,0.123763240873814,0.0,0.122000001370907,1.46000003814697,3.0,26.6289005279541,0.0
-InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,15.0,30.0,1.04729998111725,1.09683728218079,6.0,1.66700005531311,2.00999999046326,7.0,58.7990989685059,9.0
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,25.0,68.0,-2.28920006752014,5.24043655395508,19.0,7.35599994659424,3.44000005722046,3.0,92.5029983520508,26.0
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,14.0,14.0,3.67490005493164,13.5048904418945,1.0,3.16300010681152,1.24000000953674,9.0,30.9638004302979,3.0
-InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,23.0,36.0,2.09640002250671,4.39489316940308,4.0,2.98200011253357,2.45000004768372,8.0,91.6961975097656,5.0
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,17.0,23.0,2.91799998283386,8.514723777771,3.0,3.40700006484985,1.89999997615814,6.0,71.6529998779297,5.0
-InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,19.0,41.0,1.41159999370575,1.99261450767517,7.0,2.33400011062622,2.23000001907349,11.0,84.7276992797852,10.0
-InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,37.0,57.0,3.5731999874115,12.7677583694458,10.0,4.08099985122681,3.32999992370605,13.0,137.883895874023,11.0
-InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,27.0,55.0,3.1421000957489,9.87279224395752,7.0,4.75299978256226,3.54999995231628,6.0,103.717498779297,4.0
-InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,24.0,37.0,0.984600007534027,0.969437181949615,4.0,0.953000009059906,2.33999991416931,16.0,93.0679016113281,5.0
-InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,14.0,24.0,0.967999994754791,0.937023997306824,3.0,0.728999972343445,2.11999988555908,11.0,58.4878005981445,4.0
-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%29,14.0,24.0,1.82410001754761,3.32734084129333,2.0,2.31599998474121,1.89999997615814,10.0,62.086799621582,6.0
-InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,19.0,32.0,0.375900000333786,0.141300812363625,3.0,1.06400001049042,2.67000007629395,13.0,72.0883026123047,0.0
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,18.0,38.0,1.62609994411469,2.64420127868652,7.0,2.18099999427795,2.55999994277954,9.0,77.1585006713867,9.0
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,14.0,28.0,-0.560000002384186,0.31360000371933,3.0,0.867999970912933,2.11999988555908,11.0,58.6713981628418,4.0
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,6.0,11.0,0.898899972438812,0.808021187782288,1.0,0.772000014781952,1.35000002384186,3.0,27.6229991912842,7.0
-InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,20.0,34.0,2.86739993095398,8.22198295593262,7.0,3.48799991607666,1.89999997615814,13.0,84.4343032836914,12.0
-InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,26.0,46.0,-0.912899971008301,0.833386421203613,6.0,0.615000009536743,1.35000002384186,10.0,84.5046997070312,7.0
-InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,21.0,39.0,-0.069300003349781,0.004802490118891,8.0,-0.0930000022053719,2.23000001907349,6.0,77.7021026611328,15.0
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,12.0,35.0,-1.25660002231598,1.57904350757599,8.0,1.39100003242493,2.23000001907349,0.0,50.2545013427734,13.0
-InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,53.0,103.0,-1.67079997062683,2.79157257080078,3.0,2.33299994468689,3.88000011444092,8.0,180.300003051758,2.0
-InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,35.0,86.0,3.40000009536743,11.5600004196167,14.0,10.8859996795654,4.53999996185303,10.0,138.708999633789,16.0
-InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,18.0,39.0,2.46679997444153,6.08510208129883,7.0,2.89400005340576,1.46000003814697,5.0,76.4418029785156,9.0
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,12.0,15.0,0.797599971294403,0.636165738105774,0.0,0.574999988079071,2.00999999046326,11.0,39.7487983703613,0.0
-InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,17.0,25.0,2.47140002250671,6.10781812667847,1.0,1.7940000295639,1.67999994754791,10.0,68.2593994140625,0.0
-InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,21.0,42.0,1.8264000415802,3.33573698997498,4.0,2.36800003051758,2.55999994277954,10.0,87.1532974243164,8.0
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,14.0,29.0,2.53099989891052,6.40596103668213,2.0,2.32599997520447,2.33999991416931,10.0,58.3736991882324,5.0
-InChI%3D1S%2FC42H70O35%2Fc43-1-8-29-15%2850%2922%2857%2936%2864-8%2972-30-9%282-44%2966-38%2824%2859%2917%2830%2952%2974-32-11%284-46%2968-40%2826%2861%2919%2832%2954%2976-34-13%286-48%2970-42%2828%2863%2921%2834%2956%2977-35-14%287-49%2969-41%2827%2862%2920%2835%2955%2975-33-12%285-47%2967-39%2825%2860%2918%2833%2953%2973-31-10%283-45%2965-37%2871-29%2923%2858%2916%2831%2951%2Fh8-63H%2C1-7H2,84.0,147.0,-12.2283000946045,149.531326293945,7.0,-13.7620000839233,2.23000001907349,0.0,226.893096923828,2.0
-InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,32.0,52.0,3.35470008850098,11.2540121078491,8.0,3.33999991416931,3.66000008583069,13.0,129.120407104492,10.0
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,6.0,13.0,-0.504700005054474,0.254722088575363,2.0,-0.551999986171722,1.12999999523163,4.0,24.5312995910645,7.0
-InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,18.0,37.0,2.68889999389648,7.23018312454224,8.0,4.86399984359741,2.11999988555908,10.0,92.0572967529297,10.0
-InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,9.0,18.0,-1.36829996109009,1.8722448348999,4.0,-2.67899990081787,1.01999998092651,4.0,30.781099319458,10.0
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,12.0,26.0,1.63779997825623,2.68238878250122,1.0,2.21499991416931,2.33999991416931,8.0,52.0735015869141,4.0
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,11.0,18.0,-1.54639995098114,2.391352891922,1.0,1.48099994659424,1.57000005245209,11.0,11.3299999237061,2.0
-InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,19.0,26.0,2.25780010223389,5.09766101837158,3.0,1.17200005054474,2.11999988555908,16.0,79.9912033081055,4.0
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,18.0,43.0,,,0.0,6.24599981307983,3.32999992370605,6.0,,0.0
-InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,22.0,46.0,2.51659989356995,6.33327579498291,4.0,3.56800007820129,3.22000002861023,6.0,83.3276977539062,2.0
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,11.0,24.0,3.15580010414124,9.95907402038574,5.0,1.54799997806549,1.46000003814697,3.0,69.2407989501953,12.0
-InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,16.0,34.0,1.8555999994278,3.44325137138367,3.0,2.0460000038147,2.33999991416931,11.0,67.7108001708984,5.0
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,13.0,19.0,-1.03629994392395,1.07391774654388,2.0,1.31900000572205,1.57000005245209,13.0,14.3271999359131,2.0
-InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,20.0,37.0,2.0929000377655,4.38023042678833,6.0,1.74500000476837,2.45000004768372,6.0,83.6129989624023,6.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.0,6.0,1.00199997425079,1.00400400161743,0.0,1.54900002479553,1.57000005245209,2.0,14.7774000167847,3.0
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,14.0,20.0,-0.0465999990701675,0.00217155995778739,1.0,4.55900001525879,2.23000001907349,13.0,2.88579988479614,3.0
-InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,16.0,24.0,0.516099989414215,0.266359210014343,3.0,3.0,1.78999996185303,14.0,18.7709999084473,4.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,12.0,12.0,3.61560010910034,13.0725631713867,0.0,4.27799987792969,1.46000003814697,6.0,59.2529983520508,0.0
-InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,32.0,43.0,1.66499996185303,2.77222490310669,10.0,0.97000002861023,1.35000002384186,24.0,95.3277969360352,7.0
-InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,33.0,50.0,3.92319989204407,15.3914985656738,8.0,4.05800008773804,3.10999989509583,13.0,119.27449798584,7.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,8.0,12.0,2.14079999923706,4.58302450180054,0.0,1.97000002861023,1.89999997615814,6.0,40.3881988525391,0.0
-InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,15.0,22.0,1.56299996376038,2.44296908378601,3.0,2.6949999332428,1.78999996185303,7.0,62.492000579834,6.0
-InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,28.0,43.0,1.98339998722076,3.9338755607605,7.0,2.60599994659424,2.77999997138977,18.0,106.148002624512,8.0
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,7.0,20.0,-2.24029994010925,5.01894426345825,0.0,1.26199996471405,2.00999999046326,0.0,22.17799949646,0.0
-InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,14.0,24.0,-0.723200023174286,0.52301824092865,3.0,-1.09800004959106,1.46000003814697,13.0,53.6848983764648,6.0
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,14.0,24.0,1.03460001945496,1.07039713859558,4.0,0.523999989032745,2.11999988555908,12.0,52.4924011230469,4.0
-InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,29.0,38.0,0.591000020503998,0.349281013011932,6.0,4.98600006103516,1.67999994754791,22.0,39.1697998046875,7.0
-InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,30.0,56.0,3.30640006065369,10.9322805404663,9.0,3.38899993896484,3.88000011444092,13.0,126.307197570801,6.0
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,12.0,16.0,0.692099988460541,0.479002416133881,1.0,1.84500002861023,1.46000003814697,10.0,18.3390998840332,2.0
-InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,29.0,46.0,0.284000009298325,0.080655999481678,9.0,-0.254999995231628,1.89999997615814,15.0,99.480598449707,8.0
-InChI%3D1S%2FCClN%2Fc2-1-3,2.0,3.0,0.620500028133392,0.38502025604248,0.0,0.426999986171722,1.35000002384186,2.0,12.7918996810913,3.0
-InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,23.0,39.0,1.63359999656677,2.66864895820618,3.0,2.89199995994568,2.45000004768372,12.0,36.8516998291016,2.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,8.0,16.0,1.91530001163483,3.66837406158447,1.0,2.93700003623962,2.33999991416931,8.0,39.8829002380371,2.0
-InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,21.0,43.0,1.1467000246048,1.3149209022522,9.0,2.40100002288818,2.67000007629395,9.0,87.0075988769531,11.0
-InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,19.0,35.0,0.914699971675873,0.836676061153412,5.0,3.28500008583069,2.11999988555908,8.0,74.9352035522461,5.0
-InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,15.0,25.0,1.66999995708466,2.78889989852905,3.0,1.4210000038147,1.78999996185303,11.0,63.7058982849121,7.0
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,11.0,31.0,0.656300008296967,0.430729687213898,1.0,3.21099996566772,2.45000004768372,0.0,44.9238014221191,3.0
-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%2C1-2H3,18.0,29.0,3.70840001106262,13.7522306442261,6.0,4.17500019073486,1.46000003814697,11.0,79.4259033203125,9.0
-InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,24.0,39.0,2.43659996986389,5.93701934814453,5.0,3.55100011825562,2.67000007629395,16.0,89.8522033691406,4.0
-InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,22.0,30.0,1.50849997997284,2.27557229995728,4.0,1.90699994564056,2.23000001907349,18.0,80.7099990844727,6.0
-InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,16.0,39.0,1.9815000295639,3.92634224891663,4.0,1.98599994182587,1.89999997615814,4.0,67.3699035644531,5.0
-InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,20.0,41.0,0.866400003433228,0.750648975372314,7.0,0.82099997997284,2.55999994277954,9.0,79.3767013549805,12.0
-InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,16.0,31.0,0.404100000858307,0.163296803832054,4.0,1.4099999666214,2.11999988555908,13.0,66.2997970581055,5.0
-InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,18.0,37.0,2.24810004234314,5.05395364761353,5.0,2.49900007247925,2.11999988555908,11.0,76.4582977294922,7.0
-InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,26.0,45.0,1.76900005340576,3.12936091423035,6.0,2.70199990272522,3.0,6.0,105.415496826172,6.0
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,25.0,35.0,2.0378999710083,4.15303659439087,6.0,2.6470000743866,2.11999988555908,14.0,85.4498977661133,6.0
-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%29,13.0,22.0,1.6985000371933,2.88490223884583,2.0,2.10400009155273,2.00999999046326,9.0,58.6402015686035,5.0
-InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,30.0,48.0,2.73810005187988,7.49719142913818,9.0,3.72699999809265,2.67000007629395,12.0,107.731903076172,8.0
-InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,15.0,38.0,-1.24339997768402,1.54604351520538,4.0,2.58200001716614,2.23000001907349,4.0,55.0186004638672,4.0
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,18.0,41.0,4.13350009918213,17.085823059082,12.0,4.97800016403198,1.35000002384186,4.0,95.0817031860352,19.0
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,15.0,32.0,2.40720009803772,5.79461193084717,6.0,3.82399988174438,1.89999997615814,3.0,75.6871032714844,16.0
-InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,22.0,28.0,2.19980001449585,4.83911991119385,2.0,4.48199987411499,2.33999991416931,18.0,86.3010025024414,0.0
-InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,23.0,41.0,-0.91210001707077,0.83192640542984,6.0,2.01900005340576,1.57000005245209,17.0,50.2018013000488,7.0
-InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,28.0,46.0,3.57089996337891,12.7513265609741,7.0,4.53399991989136,3.22000002861023,13.0,113.627899169922,4.0
-InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,22.0,47.0,1.90050005912781,3.61190032958984,6.0,2.48300004005432,2.67000007629395,6.0,90.4414978027344,9.0
-InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,21.0,34.0,0.875199973583221,0.765975058078766,3.0,0.446000009775162,2.00999999046326,6.0,76.8093032836914,0.0
-InChI%3D1S%2FC18H16N2O8S2.2Na%2Fc1-10-7-14%2816%2828-2%299-17%2810%2930%2825%2C26%2927%2919-20-18-13-5-4-12%2829%2822%2C23%2924%298-11%2813%293-6-15%2818%2921%3B%3B%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2,32.0,46.0,,,5.0,-0.669000029563904,1.89999997615814,28.0,,3.0
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,17.0,29.0,1.6003999710083,2.56128025054932,5.0,3.59200000762939,1.57000005245209,14.0,38.7808990478516,7.0
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,14.0,35.0,-0.310799986124039,0.0965966433286667,5.0,2.97699999809265,2.33999991416931,3.0,53.1730003356934,8.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.0,5.0,1.82099997997284,3.31604099273682,0.0,2.41199994087219,1.24000000953674,0.0,24.172700881958,3.0
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,11.0,14.0,2.59060001373291,6.71120834350586,1.0,2.19600009918213,1.57000005245209,6.0,53.1637001037598,3.0
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,20.0,39.0,2.10220003128052,4.41924476623535,10.0,2.70099997520447,1.35000002384186,6.0,86.9989013671875,21.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,11.0,19.0,0.655900001525879,0.430204808712006,2.0,1.22899997234344,2.00999999046326,10.0,43.3296012878418,4.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,5.0,1.6172000169754,2.6153359413147,0.0,2.07399988174438,1.24000000953674,0.0,21.364200592041,3.0
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,20.0,33.0,-1.01160001754761,1.02333450317383,3.0,-0.734000027179718,2.00999999046326,17.0,78.3058013916016,4.0
-InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,25.0,41.0,3.53119993209839,12.4693737030029,8.0,4.32100009918213,2.00999999046326,10.0,90.7730026245117,4.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,12.0,18.0,4.16340017318726,17.3339004516602,0.0,3.83400011062622,1.46000003814697,0.0,54.0810012817383,0.0
-InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,25.0,44.0,0.835500001907349,0.698060274124146,3.0,3.50999999046326,2.67000007629395,6.0,88.7225036621094,3.0
-InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,13.0,24.0,-0.285199999809265,0.0813390389084816,4.0,-0.00499999988824129,1.46000003814697,11.0,46.6750984191895,14.0
-InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,18.0,33.0,2.20359992980957,4.85585308074951,2.0,3.09200000762939,2.89000010490417,7.0,76.3070983886719,3.0
-InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,15.0,33.0,0.470499992370605,0.221370249986649,2.0,2.71000003814697,1.78999996185303,7.0,59.4832000732422,4.0
-InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,30.0,47.0,3.65490007400513,13.3582935333252,7.0,4.24399995803833,3.22000002861023,13.0,123.634902954102,6.0
-InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,24.0,41.0,-0.181999996304512,0.0331239998340607,8.0,4.6729998588562,1.67999994754791,14.0,46.3712997436523,7.0
-InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,20.0,31.0,0.810400009155273,0.656748175621033,5.0,2.93300008773804,1.78999996185303,11.0,53.4532012939453,8.0
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,8.0,15.0,-0.356400012969971,0.127020955085754,0.0,0.243000000715256,1.89999997615814,8.0,36.1110992431641,0.0
-InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,18.0,27.0,1.41250002384186,1.99515628814697,4.0,1.14199995994568,2.00999999046326,9.0,70.4076995849609,6.0
-InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,21.0,38.0,0.900200009346008,0.810360014438629,5.0,0.0769999995827675,2.33999991416931,13.0,76.3840026855469,6.0
-InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,20.0,36.0,0.582300007343292,0.339073300361633,2.0,3.8840000629425,2.45000004768372,10.0,76.3860015869141,3.0
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,9.0,19.0,1.73310005664825,3.00363564491272,0.0,1.73000001907349,2.23000001907349,7.0,41.125301361084,0.0
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,12.0,26.0,-0.0710000023245811,0.00504099996760488,2.0,1.24000000953674,1.89999997615814,3.0,38.7957992553711,4.0
-InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,14.0,25.0,0.832099974155426,0.692390382289886,4.0,0.83899998664856,1.89999997615814,11.0,60.7728004455566,7.0
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,18.0,27.0,-0.636900007724762,0.405641615390778,0.0,-0.0230000000447035,2.55999994277954,16.0,72.4266967773438,0.0
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,8.0,24.0,-2.08010005950928,4.32681608200073,0.0,0.736000001430511,2.11999988555908,0.0,29.5526008605957,0.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,5.0,8.0,2.39919996261597,5.75616073608398,1.0,2.57599997520447,1.24000000953674,0.0,30.7637996673584,6.0
-InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,30.0,47.0,3.4368999004364,11.8122816085815,7.0,3.89199995994568,3.22000002861023,13.0,118.437103271484,6.0
-InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,21.0,42.0,1.53229999542236,2.34794330596924,5.0,2.32299995422363,2.33999991416931,7.0,82.8514022827148,8.0
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,9.0,20.0,0.972699999809265,0.946145296096802,3.0,1.63300001621246,1.46000003814697,6.0,40.3573989868164,10.0
-InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,20.0,33.0,0.854099988937378,0.72948682308197,5.0,2.2590000629425,1.57000005245209,11.0,84.1751022338867,8.0
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,13.0,37.0,1.99590003490448,3.98361682891846,7.0,2.88199996948242,2.33999991416931,3.0,63.1865997314453,14.0
-InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,27.0,43.0,2.82789993286133,7.99701833724976,7.0,3.79699993133545,2.11999988555908,11.0,89.127700805664,4.0
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,15.0,18.0,-1.1311000585556,1.27938723564148,3.0,-0.0240000002086163,1.12999999523163,15.0,22.3526000976562,3.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,10.0,18.0,1.03320002555847,1.06750226020813,4.0,1.20700001716614,1.12999999523163,7.0,42.2757987976074,11.0
-InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,37.0,56.0,3.05649995803833,9.34219264984131,8.0,10.9490003585815,3.10999989509583,25.0,74.0213012695312,7.0
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,6.0,4.0,-3.18639993667603,10.1531448364258,0.0,0.0,1.01999998092651,0.0,27.3439998626709,0.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.0,9.0,1.51820003986359,2.30493116378784,1.0,2.09899997711182,1.57000005245209,2.0,25.2765998840332,5.0
-InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,70.0,137.0,-0.0340999998152256,0.00116281001828611,8.0,2.40199995040894,5.19999980926514,4.0,229.431701660156,4.0
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,16.0,21.0,1.60720002651215,2.58309173583984,3.0,3.10800004005432,1.24000000953674,15.0,84.3436965942383,2.0
-InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,22.0,51.0,0.182099997997284,0.0331604108214378,9.0,3.06900000572205,2.77999997138977,3.0,89.3193969726562,8.0
-InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,21.0,56.0,2.19770002365112,4.82988548278809,11.0,5.90500020980835,3.22000002861023,7.0,92.6307983398438,22.0
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,13.0,24.0,0.902199983596802,0.81396484375,3.0,0.754000008106232,2.00999999046326,10.0,56.3357009887695,6.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,5.0,1.07290005683899,1.15111446380615,0.0,1.51900005340576,1.35000002384186,0.0,16.4382991790771,2.0
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,19.0,28.0,2.73530006408691,7.48186588287354,5.0,3.21900010108948,1.57000005245209,13.0,80.5628967285156,10.0
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,9.0,19.0,1.73310005664825,3.00363564491272,0.0,1.30799996852875,2.23000001907349,7.0,41.125301361084,0.0
-InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,23.0,42.0,2.32929992675781,5.4256386756897,4.0,4.80800008773804,2.33999991416931,12.0,90.2550964355469,4.0
-InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,27.0,34.0,3.11619997024536,9.71070289611816,4.0,2.29099988937378,1.24000000953674,8.0,87.4201965332031,6.0
-InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,33.0,41.0,4.90850019454956,24.0933723449707,8.0,3.74399995803833,1.67999994754791,19.0,100.75700378418,11.0
-InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,24.0,66.0,-4.76900005340576,22.7433605194092,20.0,4.17799997329712,2.67000007629395,4.0,79.4873962402344,25.0
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,8.0,19.0,-1.12339997291565,1.26202750205994,0.0,0.822000026702881,1.89999997615814,3.0,26.2858009338379,0.0
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,16.0,23.0,3.20760011672974,10.2886981964111,4.0,3.3289999961853,1.24000000953674,11.0,70.8383026123047,7.0
-InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,24.0,35.0,0.762399971485138,0.58125376701355,4.0,2.52500009536743,1.35000002384186,15.0,83.2827987670898,5.0
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,12.0,22.0,-0.374000012874603,0.139875993132591,0.0,-0.582000017166138,1.46000003814697,8.0,47.146598815918,0.0
-InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,14.0,26.0,1.84669995307922,3.41030097007751,3.0,2.32800006866455,2.11999988555908,10.0,60.0227012634277,7.0
-InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,16.0,32.0,2.76769995689392,7.66016340255737,6.0,1.98500001430511,2.33999991416931,6.0,74.3812026977539,9.0
-InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,20.0,36.0,1.24249994754791,1.54380619525909,9.0,1.49500000476837,2.33999991416931,12.0,71.9337005615234,9.0
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,15.0,21.0,1.85370004177094,3.43620371818542,3.0,2.55100011825562,0.469999998807907,4.0,98.2141036987305,3.0
-InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,16.0,27.0,-0.0619000010192394,0.00383161008358002,1.0,0.776000022888184,2.11999988555908,8.0,62.8261985778809,0.0
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,13.0,27.0,0.532599985599518,0.283662766218185,5.0,0.953999996185303,1.46000003814697,9.0,53.7678985595703,14.0
-InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,22.0,36.0,2.48860001564026,6.1931300163269,6.0,1.15400004386902,1.67999994754791,18.0,90.0426025390625,8.0
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,1.0,4.0,-0.884100019931793,0.781632781028748,0.0,0.0209999997168779,1.46000003814697,1.0,6.30700016021729,1.0
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,14.0,36.0,3.69370007514954,13.6434192657471,8.0,4.50099992752075,1.78999996185303,4.0,76.9517974853516,15.0
-InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,26.0,50.0,0.931100010871887,0.86694723367691,12.0,1.82599997520447,2.55999994277954,17.0,70.4521026611328,8.0
-InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,37.0,56.0,4.09600019454956,16.7772159576416,1.0,3.36500000953674,2.55999994277954,15.0,94.7104034423828,3.0
\ No newline at end of file
+SMILES,nB,LipinskiFailures,nAtom,nAromBond,nAtomLC,ALogp2,ALogP,nHBDon,naAromAtom,nAtomLAC,nRotB,nAtomP,XLogP,MLogP,AMR
+InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,22.0,0.0,36.0,6.0,0.0,3.26452612876892,1.80680000782013,2.0,6.0,0.0,3.0,6.0,1.83399999141693,2.11999988555908,86.92919921875
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,15.0,0.0,36.0,0.0,0.0,1.89447700977325,1.37639999389648,0.0,0.0,0.0,0.0,2.0,-0.225999996066093,2.55999994277954,61.7238006591797
+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,21.0,0.0,29.0,12.0,6.0,16.7772159576416,4.09600019454956,1.0,12.0,2.0,3.0,6.0,3.36500000953674,2.33999991416931,94.7104034423828
+InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,32.0,0.0,53.0,12.0,12.0,2.81803369522095,1.67869997024536,3.0,12.0,2.0,10.0,19.0,0.966000020503998,2.45000004768372,124.218597412109
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,19.0,0.0,27.0,0.0,7.0,7.41854190826416,2.72370004653931,0.0,0.0,2.0,3.0,5.0,2.76999998092651,1.67999994754791,77.7978973388672
+InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,13.0,0.0,27.0,0.0,3.0,0.717917263507843,0.847299993038177,3.0,0.0,2.0,2.0,7.0,1.65799999237061,1.57000005245209,48.8867988586426
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,13.0,0.0,19.0,6.0,5.0,1.20626294612885,1.09829998016357,1.0,6.0,2.0,3.0,7.0,1.59200000762939,1.78999996185303,53.1162986755371
+InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,26.0,0.0,40.0,6.0,4.0,0.27447122335434,0.523899972438812,1.0,6.0,0.0,5.0,11.0,1.64499998092651,2.11999988555908,82.3193969726562
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,29.0,0.0,40.0,12.0,4.0,8.22198295593262,2.86739993095398,0.0,12.0,2.0,7.0,13.0,3.48799991607666,1.89999997615814,84.4343032836914
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,11.0,0.0,23.0,6.0,3.0,2.61307215690613,1.61650002002716,0.0,6.0,3.0,2.0,9.0,2.64599990844727,2.45000004768372,52.4303016662598
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,28.0,2.0,66.0,6.0,11.0,0.59382438659668,-0.770600020885468,0.0,6.0,7.0,16.0,12.0,7.65399980545044,3.66000008583069,106.09700012207
+InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,24.0,0.0,38.0,6.0,4.0,12.3868799209595,3.51950001716614,0.0,6.0,2.0,5.0,6.0,3.32200002670288,2.23000001907349,88.2409973144531
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,6.0,0.0,10.0,0.0,7.0,0.809640049934387,0.89980000257492,2.0,0.0,2.0,1.0,0.0,0.801999986171722,1.12999999523163,29.2457008361816
+InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,27.0,0.0,46.0,6.0,7.0,0.00853776000440121,0.092399999499321,4.0,6.0,2.0,7.0,17.0,1.52100002765656,1.67999994754791,96.6485977172852
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,26.0,0.0,46.0,12.0,5.0,0.00270400010049343,-0.0520000010728836,0.0,12.0,4.0,6.0,8.0,0.96100002527237,3.0,97.663200378418
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,18.0,0.0,32.0,6.0,9.0,2.12926459312439,1.4592000246048,0.0,6.0,2.0,7.0,14.0,4.32600021362305,1.67999994754791,41.8664016723633
+InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,28.0,0.0,41.0,6.0,7.0,14.3421268463135,3.78710007667542,0.0,6.0,3.0,6.0,6.0,4.20900011062622,2.23000001907349,88.0281982421875
+InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,21.0,0.0,33.0,6.0,2.0,0.139128997921944,-0.372999995946884,1.0,6.0,0.0,1.0,9.0,1.21099996566772,2.45000004768372,68.841796875
+InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,20.0,0.0,34.0,6.0,3.0,0.367599695920944,-0.606299996376038,2.0,6.0,3.0,3.0,14.0,0.982999980449677,2.23000001907349,69.1834030151367
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,15.0,0.0,22.0,0.0,0.0,0.161684408783913,-0.402099996805191,1.0,0.0,0.0,0.0,11.0,-0.5,2.00999999046326,32.0351982116699
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,5.0,0.0,13.0,0.0,6.0,0.060565210878849,0.24609999358654,0.0,0.0,0.0,2.0,4.0,-0.741999983787537,1.24000000953674,15.5367002487183
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,22.0,0.0,35.0,12.0,7.0,7.12569618225098,2.66939997673035,1.0,12.0,2.0,5.0,6.0,1.82099997997284,2.67000007629395,90.053596496582
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,14.0,0.0,23.0,12.0,0.0,3.43175625801086,1.85249996185303,1.0,12.0,0.0,1.0,13.0,2.57100009918213,2.67000007629395,61.0769004821777
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,14.0,0.0,29.0,6.0,5.0,6.40596103668213,2.53099989891052,1.0,6.0,0.0,2.0,10.0,2.53699994087219,2.33999991416931,58.3736991882324
+InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,15.0,0.0,32.0,0.0,6.0,3.76592826843262,1.94060003757477,2.0,0.0,0.0,3.0,9.0,2.59899997711182,1.78999996185303,49.0110015869141
+InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,15.0,0.0,30.0,6.0,5.0,5.43216228485107,2.3306999206543,1.0,6.0,0.0,3.0,10.0,2.20900011062622,2.23000001907349,66.9095993041992
+InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,28.0,0.0,55.0,12.0,10.0,12.7691879272461,3.57340002059937,1.0,12.0,0.0,6.0,19.0,4.36899995803833,3.32999992370605,114.379302978516
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,9.0,0.0,17.0,6.0,0.0,2.4121196269989,-1.55309998989105,3.0,6.0,0.0,0.0,9.0,0.180000007152557,1.78999996185303,39.6609001159668
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,21.0,0.0,40.0,6.0,8.0,3.18479704856873,1.78460001945496,2.0,6.0,4.0,5.0,7.0,1.98199999332428,2.33999991416931,82.2531967163086
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,20.0,0.0,29.0,6.0,3.0,5.16607427597046,2.27290010452271,0.0,6.0,0.0,3.0,9.0,2.31100010871887,2.00999999046326,69.720703125
+InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,15.0,0.0,25.0,6.0,8.0,0.547599971294403,-0.740000009536743,2.0,6.0,0.0,3.0,14.0,-0.231000006198883,1.57000005245209,57.7993011474609
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,28.0,0.0,39.0,12.0,3.0,2.56096005439758,1.60029995441437,3.0,12.0,2.0,3.0,11.0,1.88699996471405,2.33999991416931,106.464797973633
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,9.0,0.0,14.0,6.0,3.0,1.80983209609985,-1.34529995918274,2.0,6.0,0.0,1.0,9.0,-0.958999991416931,1.57000005245209,31.4822998046875
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,13.0,0.0,28.0,0.0,14.0,0.02076480910182,0.144099995493889,1.0,0.0,4.0,5.0,10.0,0.096000000834465,1.46000003814697,51.5987014770508
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,5.0,0.0,12.0,0.0,6.0,0.835578799247742,0.914099991321564,1.0,0.0,3.0,1.0,5.0,0.39300000667572,1.67999994754791,21.6485004425049
+InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,31.0,0.0,46.0,18.0,0.0,4.18939018249512,2.04679989814758,1.0,18.0,0.0,5.0,13.0,3.21099996566772,3.22000002861023,116.319297790527
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,32.0,0.0,46.0,12.0,10.0,2.91180086135864,1.70640003681183,0.0,12.0,3.0,10.0,19.0,5.99100017547607,2.23000001907349,48.3504981994629
+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%2C1-4H3,18.0,1.0,38.0,0.0,19.0,3.85768890380859,1.96410000324249,0.0,0.0,4.0,11.0,4.0,2.00699996948242,1.57000005245209,77.2726974487305
+InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,39.0,1.0,53.0,12.0,7.0,6.37057590484619,2.5239999294281,0.0,12.0,0.0,9.0,22.0,5.29500007629395,2.33999991416931,67.4766006469727
+InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,28.0,0.0,44.0,12.0,8.0,0.854700267314911,-0.924499988555908,1.0,12.0,0.0,7.0,23.0,-0.159999996423721,1.78999996185303,96.6369018554688
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,14.0,0.0,28.0,6.0,8.0,0.839972257614136,0.916499972343445,0.0,6.0,3.0,4.0,9.0,1.86800003051758,2.33999991416931,63.097900390625
+InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,13.0,0.0,22.0,6.0,5.0,1.38297605514526,1.17599999904633,1.0,6.0,2.0,3.0,7.0,1.19599997997284,2.00999999046326,52.6820983886719
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,12.0,0.0,25.0,0.0,3.0,0.175728633999825,-0.419200003147125,2.0,0.0,2.0,3.0,2.0,-0.14300000667572,1.46000003814697,23.6714992523193
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,14.0,0.0,24.0,12.0,0.0,2.2284517288208,1.49279999732971,1.0,12.0,0.0,2.0,13.0,1.89400005340576,2.67000007629395,63.867000579834
+InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,23.0,0.0,37.0,12.0,5.0,1.33333206176758,1.15470004081726,1.0,12.0,3.0,5.0,7.0,1.23099994659424,2.33999991416931,79.899299621582
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,32.0,0.0,46.0,12.0,10.0,2.91180086135864,1.70640003681183,0.0,12.0,3.0,10.0,19.0,5.99100017547607,2.23000001907349,48.3504981994629
+InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,20.0,0.0,41.0,6.0,10.0,0.00801024958491325,-0.0895000025629997,1.0,6.0,2.0,7.0,9.0,2.32999992370605,2.55999994277954,84.361099243164
+InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,23.0,0.0,55.0,6.0,4.0,8.51880931854248,2.9186999797821,0.0,6.0,3.0,5.0,6.0,4.89300012588501,3.44000005722046,98.17919921875
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,16.0,0.0,33.0,0.0,6.0,1.40043556690216,1.18340003490448,4.0,0.0,3.0,3.0,4.0,0.544000029563904,1.67999994754791,60.3378982543945
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,13.0,0.0,33.0,0.0,14.0,9.18393039703369,3.03049993515015,0.0,0.0,2.0,9.0,4.0,4.16699981689453,1.67999994754791,72.6323013305664
+InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,27.0,0.0,54.0,12.0,10.0,10.1359453201294,3.18370008468628,1.0,12.0,2.0,7.0,18.0,4.5460000038147,3.44000005722046,111.549301147461
+InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,23.0,0.0,38.0,12.0,5.0,8.72316265106201,2.95350003242493,2.0,12.0,0.0,5.0,20.0,2.20799994468689,2.55999994277954,89.5288009643555
+InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,24.0,1.0,58.0,0.0,17.0,18.5795478820801,-4.31040000915527,3.0,0.0,12.0,14.0,3.0,4.0939998626709,2.77999997138977,75.2729034423828
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,19.0,0.0,39.0,6.0,7.0,1.90633249282837,1.38069999217987,0.0,6.0,2.0,7.0,12.0,2.46000003814697,1.78999996185303,79.1855010986328
+InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,24.0,0.0,42.0,12.0,8.0,4.52200222015381,2.12649989128113,0.0,12.0,2.0,7.0,12.0,2.63499999046326,2.89000010490417,95.3197021484375
+InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,18.0,0.0,35.0,6.0,7.0,1.61239206790924,1.26979994773865,0.0,6.0,2.0,7.0,12.0,2.20700001716614,1.67999994754791,72.6631011962891
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,12.0,0.0,33.0,0.0,13.0,0.00073441001586616,-0.0271000005304813,1.0,0.0,3.0,7.0,4.0,1.29100000858307,2.00999999046326,49.7907981872559
+InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,17.0,0.0,31.0,6.0,4.0,0.499707609415054,-0.706900000572205,3.0,6.0,2.0,7.0,11.0,0.526000022888184,1.78999996185303,16.86669921875
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,11.0,0.0,17.0,6.0,0.0,3.64580845832825,1.90939998626709,1.0,6.0,0.0,0.0,7.0,1.20200002193451,1.89999997615814,52.7841987609863
+InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,21.0,0.0,25.0,0.0,0.0,4.69155597686768,2.16599988937378,0.0,0.0,0.0,0.0,4.0,0.83899998664856,1.35000002384186,76.9888000488281
+InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,30.0,0.0,46.0,12.0,7.0,0.242359295487404,-0.492300003767014,2.0,12.0,0.0,7.0,22.0,-0.727999985218048,2.11999988555908,102.546501159668
+InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,25.0,0.0,52.0,0.0,9.0,0.6146559715271,0.783999979496002,2.0,0.0,2.0,9.0,5.0,2.65799999237061,1.89999997615814,91.6577987670898
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,11.0,0.0,26.0,0.0,12.0,2.21414399147034,1.48800003528595,1.0,0.0,3.0,4.0,6.0,2.26799988746643,1.67999994754791,50.0533981323242
+InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,18.0,0.0,34.0,0.0,3.0,0.00831743981689215,0.0912000015377998,2.0,0.0,0.0,2.0,9.0,0.88400000333786,1.78999996185303,27.1212005615234
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,3.0,0.0,4.0,0.0,4.0,0.70677649974823,-0.840699970722198,0.0,0.0,0.0,0.0,4.0,0.0520000010728836,1.01999998092651,2.88579988479614
+InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,21.0,0.0,42.0,6.0,5.0,0.650926232337952,0.80680000782013,1.0,6.0,4.0,6.0,13.0,6.89300012588501,2.23000001907349,46.3053016662598
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,16.0,0.0,29.0,0.0,8.0,5.2399787902832,2.28909993171692,1.0,0.0,0.0,6.0,4.0,1.46399998664856,1.01999998092651,70.3099975585938
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,11.0,0.0,22.0,6.0,2.0,0.624890267848969,-0.790499985218048,1.0,6.0,0.0,2.0,9.0,0.80400002002716,2.00999999046326,47.7925987243652
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,5.0,0.0,14.0,0.0,6.0,1.98274564743042,-1.40810000896454,3.0,0.0,3.0,2.0,0.0,-1.87999999523163,1.46000003814697,20.5160999298096
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,14.0,0.0,22.0,12.0,0.0,7.75232648849487,2.78430008888245,0.0,12.0,0.0,1.0,12.0,3.44000005722046,2.67000007629395,64.1875991821289
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,9.0,0.0,19.0,0.0,0.0,2.56672430038452,1.60210001468658,0.0,0.0,0.0,0.0,3.0,0.778999984264374,1.57000005245209,45.986198425293
+InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,35.0,0.0,56.0,18.0,10.0,10.9514665603638,3.3092999458313,0.0,18.0,4.0,10.0,13.0,3.71700000762939,3.54999995231628,131.053497314453
+InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,25.0,0.0,44.0,12.0,5.0,1.60731685161591,1.26779997348785,1.0,12.0,0.0,5.0,10.0,3.66799998283386,3.10999989509583,95.4693984985352
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,31.0,1.0,51.0,12.0,7.0,26.6266326904297,5.16009998321533,0.0,12.0,3.0,7.0,12.0,6.42500019073486,3.32999992370605,116.032600402832
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,16.0,0.0,20.0,11.0,3.0,2.23981165885925,1.49660003185272,1.0,10.0,0.0,1.0,13.0,1.35000002384186,2.00999999046326,62.3646011352539
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,16.0,0.0,24.0,6.0,7.0,9.41078281402588,3.06769990921021,0.0,6.0,0.0,4.0,11.0,4.02799987792969,1.46000003814697,74.8251037597656
+InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,19.0,0.0,32.0,6.0,12.0,12.6921186447144,3.56259989738464,0.0,6.0,0.0,5.0,11.0,3.20499992370605,1.57000005245209,83.4717025756836
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,13.0,0.0,22.0,12.0,0.0,5.83512353897095,2.41560006141663,0.0,12.0,0.0,1.0,12.0,3.91799998283386,2.77999997138977,59.4714012145996
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,20.0,0.0,25.0,12.0,3.0,8.77818393707275,2.96280002593994,0.0,12.0,0.0,2.0,15.0,2.80200004577637,2.00999999046326,88.0734024047852
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,6.0,0.0,12.0,0.0,0.0,0.782163381576538,-0.884400010108948,4.0,0.0,0.0,0.0,5.0,0.347000002861023,1.24000000953674,18.7336006164551
+InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,25.0,0.0,47.0,12.0,10.0,5.58187866210938,2.36260008811951,0.0,12.0,3.0,7.0,9.0,2.67199993133545,3.22000002861023,101.783798217773
+InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,22.0,0.0,44.0,6.0,5.0,6.57358312606812,2.56389999389648,0.0,6.0,3.0,3.0,12.0,2.43300008773804,2.67000007629395,93.1490020751953
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,17.0,0.0,37.0,0.0,18.0,1.01143252849579,1.00569999217987,0.0,0.0,4.0,8.0,10.0,1.07700002193451,1.67999994754791,69.9196014404297
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,13.0,0.0,19.0,6.0,2.0,0.301181435585022,0.548799991607666,0.0,6.0,0.0,2.0,12.0,2.68199992179871,1.57000005245209,11.273699760437
+InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,19.0,0.0,27.0,6.0,2.0,5.51592206954956,2.34859991073608,0.0,6.0,2.0,2.0,12.0,2.18799996376038,2.11999988555908,71.6328964233398
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,14.0,0.0,24.0,6.0,4.0,1.07039713859558,1.03460001945496,0.0,6.0,0.0,4.0,12.0,0.94599997997284,2.11999988555908,52.4924011230469
+InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,26.0,0.0,49.0,0.0,4.0,0.953161716461182,0.97630000114441,0.0,0.0,3.0,5.0,7.0,3.19700002670288,3.0,87.4697036743164
+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%2C1-2H3,20.0,0.0,42.0,6.0,7.0,0.0384944416582584,-0.196199998259544,0.0,6.0,4.0,10.0,12.0,3.64599990844727,2.77999997138977,73.9672012329102
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,9.0,0.0,21.0,6.0,3.0,3.17089247703552,1.78069996833801,0.0,6.0,3.0,1.0,6.0,3.44199991226196,2.45000004768372,44.0035018920898
+InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,24.0,0.0,40.0,6.0,12.0,10.2784357070923,3.20600008964539,0.0,6.0,2.0,8.0,11.0,3.19300007820129,2.00999999046326,99.8277969360352
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,12.0,0.0,13.0,6.0,0.0,7.20278263092041,2.68379998207092,1.0,6.0,0.0,0.0,7.0,3.61999988555908,1.46000003814697,56.1422996520996
+InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,26.0,2.0,48.0,12.0,12.0,1.20450627803802,1.0974999666214,0.0,12.0,8.0,11.0,15.0,7.46600008010864,2.89000010490417,95.372200012207
+InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,21.0,0.0,41.0,11.0,10.0,1.72055685520172,1.31169998645782,0.0,10.0,3.0,6.0,11.0,2.8840000629425,3.0,86.7435989379883
+InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,29.0,0.0,49.0,12.0,4.0,1.46434199810028,1.21010005474091,0.0,12.0,3.0,6.0,19.0,1.99100005626678,3.10999989509583,114.407402038574
+InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,19.0,0.0,41.0,6.0,10.0,1.91185927391052,1.38269996643066,0.0,6.0,3.0,7.0,9.0,2.08100008964539,2.67000007629395,82.6396026611328
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,12.0,0.0,20.0,0.0,13.0,8.26735019683838,2.87529993057251,0.0,0.0,2.0,5.0,5.0,2.26600003242493,0.910000026226044,58.2458992004395
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,31.0,0.0,47.0,12.0,6.0,11.2004013061523,3.34669995307922,0.0,12.0,2.0,7.0,13.0,4.00799989700317,3.10999989509583,118.564903259277
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,22.0,0.0,34.0,6.0,6.0,1.24970042705536,1.11790001392365,1.0,6.0,3.0,3.0,15.0,2.11100006103516,2.00999999046326,82.7414016723633
+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%2C1-5H3,19.0,0.0,40.0,6.0,9.0,4.06869220733643,2.0171000957489,0.0,6.0,2.0,7.0,11.0,3.07500004768372,2.00999999046326,81.5680999755859
+InChI%3D1S%2FC6H13NO3S.Na%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%3B%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,11.0,0.0,24.0,0.0,5.0,,,1.0,0.0,0.0,2.0,5.0,0.319000005722046,1.46000003814697,
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,14.0,0.0,29.0,6.0,8.0,4.59888029098511,2.14450001716614,0.0,6.0,2.0,5.0,6.0,3.66199994087219,2.11999988555908,72.3348007202148
+InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,17.0,0.0,29.0,6.0,3.0,0.153507232666016,0.391799986362457,1.0,6.0,0.0,2.0,12.0,3.7739999294281,2.33999991416931,42.0199012756348
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,29.0,0.0,50.0,6.0,2.0,0.360480159521103,-0.600399971008301,1.0,6.0,2.0,4.0,10.0,1.85500001907349,2.77999997138977,96.1724014282227
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,16.0,0.0,34.0,0.0,0.0,0.987638413906097,-0.993799984455109,0.0,0.0,0.0,0.0,4.0,2.5699999332428,2.55999994277954,54.1688003540039
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,23.0,0.0,38.0,12.0,8.0,6.43586158752441,2.53690004348755,1.0,12.0,3.0,5.0,6.0,2.63299989700317,2.77999997138977,100.894401550293
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,13.0,0.0,27.0,0.0,14.0,0.221746817231178,0.470899999141693,0.0,0.0,4.0,6.0,10.0,0.0430000014603138,1.46000003814697,49.6941986083984
+InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,19.0,1.0,51.0,0.0,20.0,11.6110563278198,-3.40750002861023,3.0,0.0,12.0,15.0,4.0,4.69399976730347,2.55999994277954,61.4561996459961
+InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,23.0,0.0,46.0,0.0,4.0,14.1676959991455,3.76399993896484,0.0,0.0,3.0,5.0,4.0,2.9449999332428,3.22000002861023,86.4591979980469
+InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,28.0,0.0,47.0,12.0,10.0,0.135497614741325,0.368099987506866,0.0,12.0,4.0,10.0,14.0,3.58299994468689,2.67000007629395,95.7761993408203
+InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,28.0,0.0,42.0,12.0,7.0,0.654480993747711,0.809000015258789,2.0,12.0,2.0,8.0,23.0,0.513000011444092,1.78999996185303,98.4304962158203
+InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,27.0,1.0,45.0,6.0,7.0,0.0668739601969719,-0.258599996566772,4.0,6.0,0.0,6.0,19.0,0.580999970436096,1.67999994754791,91.4300994873047
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,15.0,0.0,28.0,11.0,4.0,0.125245213508606,0.353899985551834,2.0,10.0,2.0,3.0,11.0,1.15299999713898,2.55999994277954,65.427001953125
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,26.0,0.0,42.0,12.0,3.0,8.43089294433594,2.90359997749329,0.0,12.0,0.0,3.0,6.0,2.32299995422363,3.0,95.2941970825195
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,25.0,0.0,35.0,12.0,3.0,1.08201599121094,1.04019999504089,0.0,12.0,2.0,6.0,17.0,2.47099995613098,2.11999988555908,50.7649993896484
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,14.0,0.0,18.0,6.0,5.0,2.58212757110596,1.60689997673035,1.0,6.0,2.0,3.0,7.0,1.47000002861023,1.46000003814697,53.8456993103027
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,12.0,0.0,20.0,0.0,4.0,3.09513640403748,-1.75929999351501,4.0,0.0,2.0,2.0,7.0,-0.178000003099442,1.46000003814697,36.4584999084473
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,10.0,0.0,17.0,6.0,2.0,0.0523036904633045,-0.228699997067451,2.0,6.0,0.0,1.0,10.0,0.497000008821487,1.89999997615814,40.5047988891602
+InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,25.0,0.0,40.0,6.0,5.0,1.01949405670166,1.00969994068146,0.0,6.0,3.0,8.0,13.0,4.80200004577637,1.89999997615814,45.0452995300293
+InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,15.0,0.0,20.0,6.0,5.0,0.0960380136966705,0.309899985790253,2.0,6.0,2.0,3.0,8.0,0.727999985218048,1.35000002384186,52.4916000366211
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,8.0,0.0,14.0,6.0,0.0,0.33108514547348,0.575399994850159,1.0,6.0,0.0,0.0,7.0,0.901000022888184,1.89999997615814,39.2218017578125
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,5.0,0.0,6.0,0.0,6.0,11.2600517272949,3.35560011863708,0.0,0.0,2.0,0.0,2.0,4.80999994277954,1.24000000953674,59.7634010314941
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,16.0,0.0,29.0,6.0,5.0,1.72344386577606,1.3128000497818,0.0,6.0,2.0,4.0,6.0,1.34399998188019,2.45000004768372,58.9953002929688
+InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,35.0,1.0,55.0,6.0,3.0,11.5294198989868,-3.39549994468689,6.0,6.0,0.0,1.0,15.0,0.987999975681305,2.77999997138977,87.268798828125
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,5.0,0.0,13.0,0.0,6.0,0.0602702498435974,0.24549999833107,1.0,0.0,2.0,2.0,4.0,-0.837999999523163,1.24000000953674,15.0614004135132
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,11.0,0.0,31.0,0.0,12.0,0.141902893781662,0.376700013875961,0.0,0.0,3.0,7.0,3.0,2.28800010681152,2.11999988555908,52.271598815918
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,23.0,0.0,39.0,6.0,7.0,1.2600063085556,1.12249994277954,0.0,6.0,3.0,6.0,13.0,5.04899978637695,1.78999996185303,45.494800567627
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,20.0,0.0,28.0,12.0,5.0,23.1062870025635,4.80690002441406,0.0,12.0,2.0,3.0,6.0,4.05600023269653,2.45000004768372,93.4157028198242
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,17.0,0.0,28.0,6.0,3.0,0.574715614318848,-0.758099973201752,1.0,6.0,3.0,1.0,13.0,0.444000005722046,1.89999997615814,62.8418006896973
+InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,28.0,0.0,52.0,12.0,4.0,13.5335693359375,3.67880010604858,0.0,12.0,3.0,7.0,13.0,4.44899988174438,3.66000008583069,113.098602294922
+InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,15.0,0.0,25.0,6.0,5.0,0.992016017436981,0.995999991893768,3.0,6.0,0.0,2.0,8.0,1.87199997901917,1.89999997615814,54.2915000915527
+InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,24.0,0.0,39.0,6.0,7.0,0.0867302492260933,0.29449999332428,4.0,6.0,0.0,4.0,16.0,1.09300005435944,1.57000005245209,85.3779983520508
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,13.0,0.0,25.0,6.0,6.0,0.107912249863148,0.328500002622604,1.0,6.0,3.0,4.0,10.0,1.37000000476837,2.23000001907349,51.1553993225098
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,4.0,0.0,5.0,0.0,5.0,10.8754844665527,3.29780006408691,0.0,0.0,0.0,0.0,0.0,2.72699999809265,1.12999999523163,22.2140007019043
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,16.0,0.0,27.0,6.0,6.0,3.95691657066345,1.98919999599457,1.0,6.0,0.0,3.0,10.0,2.04200005531311,1.89999997615814,57.8689002990723
+InChI%3D1S%2FC48H72O14%2Fc1-11-25%282%2943-28%285%2917-18-47%2862-43%2923-34-20-33%2861-47%2916-15-27%284%2942%2826%283%2913-12-14-32-24-55-45-40%2849%2929%286%2919-35%2846%2851%2958-34%2948%2832%2C45%2952%2959-39-22-37%2854-10%2944%2831%288%2957-39%2960-38-21-36%2853-9%2941%2850%2930%287%2956-38%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C33-45%2C49-50%2C52H%2C11%2C16%2C20-24H2%2C1-10H3%2Ft25-%2C26-%2C28-%2C30-%2C31-%2C33%2B%2C34-%2C35-%2C36-%2C37-%2C38-%2C39-%2C40%2B%2C41-%2C42-%2C43%2B%2C44-%2C45%3F%2C47%2B%2C48%3F%2Fm0%2Fs1,68.0,1.0,134.0,0.0,4.0,0.973774254322052,-0.986800014972687,3.0,0.0,4.0,8.0,4.0,2.27800011634827,5.19999980926514,221.266693115234
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,12.0,0.0,32.0,0.0,13.0,0.846768021583557,0.920199990272522,0.0,0.0,3.0,8.0,3.0,2.62700009346008,1.78999996185303,60.9308013916016
+InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,20.0,0.0,28.0,6.0,2.0,1.51905620098114,1.23249995708466,1.0,6.0,0.0,1.0,8.0,0.736999988555908,2.11999988555908,62.2831001281738
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,9.0,0.0,20.0,0.0,10.0,0.0074304398149252,-0.0861999988555908,1.0,0.0,0.0,3.0,6.0,0.314999997615814,1.24000000953674,41.1959991455078
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,25.0,0.0,31.0,12.0,3.0,0.972590446472168,-0.986199975013733,1.0,12.0,0.0,5.0,19.0,-3.09400010108948,1.89999997615814,39.0512008666992
+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%29,16.0,0.0,26.0,11.0,5.0,3.01439046859741,1.73619997501373,1.0,10.0,0.0,2.0,14.0,2.29200005531311,2.45000004768372,63.7247009277344
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,7.0,0.0,12.0,6.0,0.0,3.14033842086792,1.77209997177124,0.0,6.0,0.0,0.0,6.0,1.60399997234344,2.00999999046326,35.6720008850098
+InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,30.0,1.0,67.0,0.0,7.0,0.762129008769989,0.873000025749207,2.0,0.0,5.0,4.0,3.0,8.26299953460693,3.76999998092651,102.640800476074
+InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,29.0,0.0,49.0,12.0,7.0,1.84660923480988,1.35889995098114,1.0,12.0,0.0,8.0,11.0,1.91199994087219,2.67000007629395,109.198997497559
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,11.0,0.0,20.0,0.0,12.0,1.5331392288208,1.23819994926453,1.0,0.0,2.0,4.0,4.0,0.52700001001358,1.01999998092651,47.5918006896973
+InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,22.0,0.0,41.0,6.0,7.0,0.365541160106659,0.604600012302399,2.0,6.0,4.0,6.0,11.0,3.83299994468689,2.23000001907349,78.2163009643555
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,23.0,0.0,36.0,6.0,7.0,2.4351601600647,1.56050002574921,0.0,6.0,3.0,8.0,13.0,4.8289999961853,1.57000005245209,43.6666984558105
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,10.0,0.0,23.0,6.0,0.0,2.38980674743652,1.54589998722076,1.0,6.0,0.0,0.0,7.0,1.5,2.33999991416931,47.3516006469727
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,4.0,0.0,5.0,0.0,5.0,9.06612110137939,3.01099991798401,0.0,0.0,0.0,0.0,0.0,2.58999991416931,1.12999999523163,17.5790004730225
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,24.0,0.0,34.0,18.0,2.0,0.790854513645172,0.889299988746643,1.0,18.0,0.0,3.0,6.0,0.651000022888184,2.77999997138977,97.0450973510742
+InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,17.0,0.0,30.0,6.0,0.0,2.97562503814697,1.72500002384186,0.0,6.0,0.0,2.0,6.0,1.12199997901917,2.33999991416931,66.5615997314453
+InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,30.0,0.0,48.0,6.0,2.0,1.5946638584137,-1.26279997825623,1.0,6.0,0.0,3.0,10.0,1.65400004386902,2.77999997138977,92.1615982055664
+InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,21.0,0.0,37.0,12.0,0.0,6.84973573684692,2.61719989776611,0.0,12.0,0.0,2.0,10.0,2.10599994659424,3.10999989509583,89.7050018310547
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,15.0,0.0,27.0,6.0,6.0,0.636325299739838,-0.797699987888336,3.0,6.0,3.0,4.0,12.0,2.06599998474121,2.00999999046326,54.3664016723633
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,16.0,0.0,26.0,6.0,7.0,0.918530583381653,0.958400011062622,0.0,6.0,0.0,5.0,14.0,3.48000001907349,1.46000003814697,33.2788009643555
+InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,26.0,0.0,38.0,12.0,7.0,5.23906326293945,2.28889989852905,0.0,12.0,3.0,7.0,14.0,2.96799993515015,2.23000001907349,90.2190017700195
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,18.0,0.0,24.0,6.0,4.0,6.29708814620972,2.50939989089966,0.0,6.0,0.0,4.0,12.0,2.83200001716614,1.67999994754791,71.3572006225586
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,11.0,0.0,22.0,6.0,4.0,0.365178495645523,-0.604300022125244,3.0,6.0,2.0,2.0,7.0,-0.794000029563904,2.00999999046326,46.2379989624023
+InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,19.0,0.0,31.0,12.0,2.0,2.66799545288086,1.63339996337891,0.0,12.0,0.0,4.0,13.0,2.52900004386902,2.89000010490417,74.8595962524414
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,11.0,0.0,19.0,6.0,2.0,0.023870250210166,-0.154499992728233,1.0,6.0,0.0,1.0,10.0,1.76499998569489,1.78999996185303,12.6099996566772
+InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,22.0,0.0,36.0,6.0,10.0,8.20249557495117,2.86400008201599,0.0,6.0,2.0,7.0,10.0,3.35899996757507,1.78999996185303,92.7779998779297
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,11.0,0.0,19.0,6.0,4.0,0.430204808712006,0.655900001525879,1.0,6.0,0.0,2.0,10.0,0.58899998664856,2.00999999046326,43.3296012878418
+InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,22.0,0.0,46.0,6.0,10.0,1.91462564468384,1.38370001316071,1.0,6.0,2.0,9.0,14.0,4.35500001907349,2.33999991416931,95.885597229004
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,17.0,0.0,35.0,6.0,6.0,0.43877375125885,0.662400007247925,0.0,6.0,0.0,4.0,11.0,0.416999995708466,2.00999999046326,65.9386978149414
+InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,30.0,2.0,76.0,0.0,23.0,36.4622764587402,-6.03840017318726,3.0,0.0,18.0,20.0,3.0,7.50799989700317,3.44000005722046,92.7425003051758
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,10.0,0.0,18.0,5.0,2.0,0.0070728100836277,0.0841000005602837,1.0,5.0,0.0,1.0,8.0,0.834999978542328,1.46000003814697,55.7243003845215
+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%29,14.0,0.0,31.0,0.0,4.0,0.0901800915598869,-0.300300002098083,2.0,0.0,4.0,2.0,3.0,1.00399994850159,1.89999997615814,56.019401550293
+InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,32.0,1.0,49.0,12.0,6.0,27.2818183898926,5.22319984436035,0.0,12.0,2.0,8.0,13.0,6.21500015258789,3.0,138.95979309082
+InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,18.0,0.0,27.0,6.0,4.0,0.0295152403414249,-0.171800002455711,1.0,6.0,0.0,4.0,7.0,2.48499989509583,1.57000005245209,34.1375007629395
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,25.0,1.0,22.0,0.0,0.0,28.6899490356445,5.35629987716675,0.0,0.0,0.0,0.0,0.0,5.97900009155273,1.35000002384186,88.0130996704102
+InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,21.0,0.0,40.0,6.0,9.0,5.56346559524536,2.35870003700256,2.0,6.0,2.0,7.0,8.0,2.69199991226196,1.89999997615814,86.383903503418
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,14.0,0.0,14.0,6.0,2.0,6.53518104553223,2.55640006065369,0.0,6.0,0.0,0.0,10.0,2.40599989891052,1.67999994754791,59.7775993347168
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,13.0,0.0,32.0,0.0,14.0,4.73889350891113,2.17689990997314,1.0,0.0,4.0,5.0,6.0,2.37199997901917,1.89999997615814,59.0262985229492
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,24.0,0.0,41.0,12.0,3.0,9.48024082183838,3.0789999961853,2.0,12.0,0.0,4.0,6.0,1.61099994182587,2.55999994277954,88.7582015991211
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,20.0,0.0,24.0,0.0,0.0,17.9996547698975,4.24259996414185,0.0,0.0,0.0,0.0,2.0,4.35500001907349,1.67999994754791,78.1775970458984
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,17.0,0.0,20.0,6.0,5.0,15.5511922836304,3.94350004196167,0.0,6.0,0.0,2.0,11.0,2.41400003433228,1.67999994754791,69.4048004150391
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,7.0,0.0,17.0,0.0,0.0,1.11978721618652,-1.05820000171661,0.0,0.0,0.0,0.0,2.0,0.9200000166893,2.00999999046326,23.17919921875
+InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,24.0,0.0,34.0,18.0,2.0,0.185244157910347,0.430400013923645,1.0,18.0,0.0,3.0,6.0,0.189999997615814,2.77999997138977,92.4567031860352
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,24.0,0.0,41.0,6.0,9.0,0.00808200985193253,0.0899000018835068,1.0,6.0,3.0,8.0,7.0,3.51600003242493,2.23000001907349,95.2766036987305
+InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,32.0,0.0,47.0,18.0,8.0,0.757422089576721,0.870299994945526,0.0,18.0,3.0,8.0,28.0,1.44400000572205,3.0,116.773002624512
+InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,22.0,0.0,42.0,6.0,8.0,4.81846380233765,2.19510006904602,3.0,6.0,5.0,4.0,10.0,2.9449999332428,2.45000004768372,91.869499206543
+InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,13.0,0.0,16.0,6.0,2.0,0.096100002527237,0.310000002384186,2.0,6.0,0.0,1.0,10.0,-1.02900004386902,1.35000002384186,52.5013008117676
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,17.0,0.0,24.0,0.0,5.0,10.4619903564453,3.23449993133545,0.0,0.0,0.0,2.0,5.0,2.26799988746643,1.67999994754791,68.1818008422852
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,24.0,1.0,51.0,12.0,3.0,8.75094699859619,2.95819997787476,2.0,12.0,3.0,4.0,7.0,5.3899998664856,3.54999995231628,102.402496337891
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,39.0,0.0,53.0,23.0,3.0,0.471831619739532,-0.686900019645691,2.0,22.0,0.0,7.0,35.0,8.08500003814697,2.77999997138977,24.1284008026123
+InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,21.0,0.0,41.0,6.0,7.0,0.0158508103340864,0.125900000333786,3.0,6.0,6.0,6.0,6.0,2.53800010681152,2.33999991416931,82.8873977661133
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,12.0,0.0,25.0,6.0,4.0,6.60284423828125,2.56960010528564,1.0,6.0,3.0,1.0,7.0,3.08400011062622,2.33999991416931,55.1842002868652
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,16.0,0.0,30.0,6.0,5.0,2.35745310783386,1.53540003299713,0.0,6.0,2.0,6.0,12.0,1.79200005531311,2.33999991416931,61.0800018310547
+InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,14.0,0.0,19.0,6.0,5.0,2.15208911895752,1.46700000762939,1.0,6.0,2.0,3.0,7.0,2.16899991035461,1.67999994754791,57.8325004577637
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,6.0,0.0,20.0,0.0,7.0,0.136530250310898,-0.369500011205673,0.0,0.0,2.0,2.0,0.0,0.637000024318695,1.78999996185303,32.1301002502441
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,13.0,0.0,22.0,6.0,6.0,0.681615352630615,0.825600028038025,1.0,6.0,3.0,3.0,7.0,1.54100000858307,2.00999999046326,53.0596008300781
+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%29,17.0,0.0,31.0,6.0,5.0,1.71767234802246,1.31060004234314,1.0,6.0,0.0,2.0,11.0,2.06800007820129,2.33999991416931,63.7770004272461
+InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,19.0,0.0,35.0,12.0,6.0,3.38817644119263,1.84070003032684,0.0,12.0,2.0,4.0,6.0,2.65599989891052,3.0,81.9279022216797
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,10.0,0.0,23.0,6.0,4.0,0.271649450063705,0.521200001239777,1.0,6.0,3.0,2.0,6.0,1.56599998474121,2.33999991416931,48.119800567627
+InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,33.0,1.0,75.0,0.0,24.0,49.1232757568359,7.00880002975464,0.0,0.0,17.0,10.0,21.0,9.92399978637695,4.65000009536743,151.312805175781
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,13.0,0.0,17.0,6.0,0.0,0.153663992881775,-0.391999989748001,1.0,6.0,0.0,0.0,12.0,-0.0860000029206276,1.67999994754791,45.9813995361328
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,13.0,0.0,19.0,6.0,2.0,1.4563661813736,1.20679998397827,1.0,6.0,0.0,2.0,10.0,1.74300003051758,1.78999996185303,53.0308990478516
+InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,23.0,0.0,49.0,0.0,8.0,0.750475704669952,-0.866299986839294,1.0,0.0,4.0,6.0,8.0,3.97699999809265,2.77999997138977,86.5752029418945
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,8.0,0.0,12.0,6.0,0.0,0.00831743981689215,0.0912000015377998,2.0,6.0,0.0,0.0,8.0,0.88400000333786,1.46000003814697,27.1212005615234
+InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,17.0,0.0,34.0,6.0,3.0,1.65508222579956,1.28649997711182,0.0,6.0,2.0,2.0,11.0,3.07800006866455,2.77999997138977,43.2781982421875
+InChI%3D1S%2FC14H7ClF3NO5.Na%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%3B%2Fh1-6H%2C%28H%2C20%2C21%29%3B%2Fq%3B%2B1%2Fp-1,25.0,0.0,31.0,12.0,3.0,,,0.0,12.0,0.0,5.0,19.0,,1.78999996185303,
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,21.0,0.0,33.0,6.0,3.0,1.06956958770752,1.03419995307922,2.0,6.0,0.0,3.0,10.0,1.35099995136261,1.89999997615814,72.2846984863281
+InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,24.0,0.0,43.0,6.0,3.0,0.0832322463393211,0.288500010967255,2.0,6.0,3.0,5.0,6.0,1.83299994468689,2.33999991416931,87.2169036865234
+InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,23.0,0.0,38.0,12.0,8.0,5.61168718338013,2.36890006065369,1.0,12.0,3.0,5.0,6.0,2.28099989891052,2.77999997138977,95.258399963379
+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%2C1-3H3,18.0,0.0,38.0,6.0,8.0,1.08284831047058,1.04059994220734,0.0,6.0,2.0,7.0,9.0,2.22199988365173,2.55999994277954,77.7130966186523
+InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,20.0,0.0,29.0,6.0,0.0,3.74925780296326,1.93630003929138,0.0,6.0,0.0,1.0,11.0,1.30099999904633,2.33999991416931,72.9450988769531
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,19.0,0.0,22.0,0.0,0.0,16.2626686096191,4.0327000617981,0.0,0.0,0.0,0.0,2.0,3.54999995231628,1.78999996185303,75.8010025024414
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,14.0,0.0,22.0,6.0,6.0,1.42635250091553,1.19430005550385,1.0,6.0,3.0,3.0,7.0,2.11800003051758,1.89999997615814,57.7757987976074
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,7.0,0.0,14.0,0.0,8.0,1.22235131263733,1.1055999994278,4.0,0.0,0.0,3.0,6.0,1.44000005722046,1.01999998092651,34.782600402832
+InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,69.0,2.0,147.0,0.0,3.0,6.1370153427124,-2.47729992866516,5.0,0.0,2.0,13.0,6.0,1.62100005149841,4.76000022888184,239.149795532227
+InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,18.0,0.0,35.0,6.0,6.0,1.39428865909576,-1.18079996109009,0.0,6.0,3.0,8.0,12.0,1.22899997234344,2.33999991416931,64.8467025756836
+InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,15.0,0.0,26.0,0.0,2.0,3.61380100250244,-1.90100002288818,4.0,0.0,0.0,1.0,6.0,-0.363000005483627,1.67999994754791,43.7458000183105
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,57.0,1.0,123.0,0.0,2.0,6.62238740921021,-2.57340002059937,0.0,0.0,2.0,9.0,3.0,5.63000011444092,4.98000001907349,182.957992553711
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,28.0,0.0,49.0,12.0,6.0,9.20333576202393,3.03369998931885,0.0,12.0,2.0,6.0,13.0,3.62800002098083,3.44000005722046,107.650100708008
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,10.0,0.0,13.0,6.0,2.0,3.92000389099121,1.97990000247955,0.0,6.0,0.0,0.0,8.0,1.61099994182587,1.89999997615814,45.36669921875
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,21.0,0.0,26.0,0.0,0.0,9.36849689483643,3.06080007553101,0.0,0.0,0.0,0.0,2.0,4.1560001373291,2.11999988555908,78.0286026000977
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,17.0,0.0,21.0,11.0,0.0,6.76884269714355,2.60170006752014,0.0,10.0,0.0,0.0,10.0,0.592999994754791,2.00999999046326,66.8199996948242
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,3.0,0.0,5.0,0.0,3.0,4.09981489181519,2.02480006217957,0.0,0.0,0.0,0.0,0.0,2.75,1.24000000953674,26.9811992645264
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,14.0,0.0,30.0,0.0,4.0,0.434149205684662,0.658900022506714,3.0,0.0,2.0,2.0,7.0,2.18400001525879,1.67999994754791,54.185001373291
+InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,22.0,0.0,36.0,12.0,5.0,9.43902683258057,3.07229995727539,0.0,12.0,2.0,5.0,7.0,3.38199996948242,2.67000007629395,97.2703018188477
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,23.0,0.0,27.0,0.0,0.0,5.46671152114868,2.33809995651245,0.0,0.0,0.0,0.0,2.0,3.00500011444092,2.00999999046326,76.1249008178711
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,6.0,0.0,20.0,0.0,7.0,0.136530250310898,-0.369500011205673,0.0,0.0,2.0,2.0,0.0,0.637000024318695,1.78999996185303,32.1301002502441
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,12.0,0.0,29.0,0.0,5.0,0.0911436080932617,-0.301899999380112,0.0,0.0,2.0,3.0,3.0,1.94799995422363,2.11999988555908,46.2974014282227
+InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,25.0,0.0,52.0,6.0,6.0,0.101697206497192,-0.318899989128113,2.0,6.0,5.0,8.0,11.0,3.57299995422363,2.77999997138977,93.6939010620117
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,23.0,0.0,49.0,0.0,9.0,0.0500864386558533,0.223800003528595,1.0,0.0,3.0,9.0,8.0,4.64900016784668,2.67000007629395,95.9421997070312
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,25.0,0.0,50.0,6.0,7.0,1.51388418674469,1.23039996623993,0.0,6.0,3.0,7.0,7.0,2.72300004959106,3.0,92.5934982299805
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,23.0,0.0,38.0,6.0,9.0,9.07093906402588,3.01180005073547,0.0,6.0,2.0,6.0,16.0,3.89599990844727,2.11999988555908,92.9802017211914
+InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,27.0,0.0,42.0,6.0,8.0,0.191668838262558,0.437799990177155,1.0,6.0,3.0,7.0,17.0,4.57600021362305,2.67000007629395,35.9766006469727
+InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,22.0,0.0,40.0,12.0,6.0,3.43620371818542,1.85370004177094,0.0,12.0,3.0,3.0,13.0,2.55100011825562,3.0,98.2141036987305
+InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,36.0,0.0,65.0,18.0,5.0,6.61261224746704,2.5715000629425,2.0,18.0,2.0,8.0,15.0,3.85999989509583,3.99000000953674,141.991592407227
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,16.0,0.0,31.0,6.0,7.0,7.04424667358398,2.65409994125366,0.0,6.0,0.0,5.0,11.0,3.17499995231628,1.89999997615814,77.7763977050781
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,7.0,0.0,11.0,5.0,2.0,0.120062246918678,-0.346500009298325,0.0,5.0,0.0,1.0,7.0,1.057000041008,1.78999996185303,7.91300010681152
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,21.0,0.0,23.0,0.0,0.0,9.23065948486328,3.03819990158081,0.0,0.0,0.0,0.0,2.0,3.03200006484985,1.67999994754791,73.127197265625
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,10.0,0.0,24.0,0.0,0.0,3.79821109771729,1.94889998435974,0.0,0.0,0.0,0.0,4.0,1.98199999332428,2.33999991416931,42.6464004516602
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,9.0,0.0,18.0,6.0,2.0,0.0852056071162224,-0.291900008916855,1.0,6.0,0.0,1.0,8.0,0.564000010490417,2.00999999046326,41.1491012573242
+InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,15.0,0.0,34.0,0.0,16.0,1.01747572422028,1.00870001316071,1.0,0.0,3.0,9.0,4.0,0.861000001430511,1.46000003814697,69.2175979614258
+InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,54.0,1.0,93.0,24.0,4.0,15.1756992340088,3.89560008049011,2.0,24.0,2.0,13.0,20.0,2.77600002288818,4.53999996185303,219.49870300293
+InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,10.0,0.0,23.0,0.0,11.0,5.17744493484497,-2.27539992332458,3.0,0.0,4.0,4.0,3.0,-3.4210000038147,1.35000002384186,30.2665996551514
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,24.0,0.0,27.0,0.0,0.0,4.79391002655029,2.18950009346008,0.0,0.0,0.0,0.0,0.0,3.62100005149841,2.00999999046326,72.0134963989258
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,12.0,0.0,18.0,11.0,0.0,0.275415033102036,0.524800002574921,1.0,10.0,0.0,0.0,11.0,0.582000017166138,2.23000001907349,48.4634017944336
+InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,27.0,1.0,58.0,6.0,15.0,0.450643688440323,0.671299993991852,0.0,6.0,4.0,11.0,11.0,4.70800018310547,3.0,106.582000732422
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,25.0,1.0,54.0,6.0,12.0,1.62766563892365,-1.27579998970032,0.0,6.0,4.0,13.0,8.0,3.28099989891052,3.0,93.1712036132812
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,23.0,0.0,48.0,0.0,4.0,12.756326675415,3.57159996032715,0.0,0.0,3.0,6.0,4.0,3.71399998664856,3.22000002861023,88.9957962036133
+InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,22.0,0.0,36.0,0.0,8.0,5.3010458946228,2.3024001121521,2.0,0.0,2.0,6.0,3.0,3.22199988365173,1.24000000953674,92.5983963012695
+InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,23.0,0.0,47.0,6.0,17.0,2.26893973350525,1.50629997253418,1.0,6.0,3.0,10.0,10.0,3.31399989128113,2.00999999046326,106.682998657227
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,3.0,0.0,6.0,0.0,4.0,2.84934401512146,1.68799996376038,0.0,0.0,2.0,0.0,2.0,1.93299996852875,1.46000003814697,20.460599899292
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,26.0,1.0,22.0,0.0,0.0,34.2224998474121,5.84999990463257,0.0,0.0,0.0,0.0,0.0,6.35799980163574,1.24000000953674,92.3588027954102
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,16.0,2.0,44.0,0.0,17.0,0.00133956002537161,0.0366000011563301,0.0,0.0,4.0,12.0,1.0,5.35799980163574,2.23000001907349,79.6408996582031
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,6.0,0.0,15.0,0.0,7.0,0.743733763694763,0.862399995326996,0.0,0.0,3.0,3.0,5.0,0.955999970436096,1.78999996185303,26.3542995452881
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,3.0,0.0,10.0,0.0,4.0,0.805326759815216,-0.89740002155304,2.0,0.0,2.0,1.0,0.0,-1.20799994468689,1.46000003814697,14.5536003112793
+InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,25.0,0.0,40.0,11.0,3.0,0.00388129008933902,0.0623000003397465,2.0,10.0,3.0,3.0,18.0,1.49199998378754,2.67000007629395,87.6526031494141
+InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,19.0,0.0,40.0,0.0,3.0,1.43041598796844,-1.19599997997284,1.0,0.0,0.0,2.0,7.0,0.925999999046326,2.11999988555908,58.717098236084
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,21.0,0.0,41.0,6.0,8.0,0.000670809997245669,-0.025900000706315,2.0,6.0,6.0,6.0,6.0,2.38000011444092,2.55999994277954,82.5363006591797
+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%29,15.0,0.0,30.0,6.0,5.0,0.413577616214752,0.643100023269653,1.0,6.0,0.0,4.0,11.0,2.27300000190735,2.23000001907349,61.6697998046875
+InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,21.0,0.0,30.0,12.0,4.0,2.75261282920837,1.65910005569458,1.0,12.0,0.0,2.0,12.0,1.20799994468689,2.67000007629395,78.603401184082
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,4.0,0.0,8.0,0.0,5.0,0.0916272923350334,0.302700012922287,1.0,0.0,2.0,1.0,3.0,0.157000005245209,1.35000002384186,17.396900177002
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,25.0,0.0,30.0,12.0,6.0,5.0625,2.25,2.0,12.0,0.0,3.0,18.0,2.23600006103516,1.89999997615814,86.7166976928711
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,7.0,0.0,12.0,0.0,8.0,0.0507150404155254,-0.225199997425079,2.0,0.0,4.0,2.0,8.0,-0.416000008583069,1.46000003814697,24.6070003509521
+InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,32.0,0.0,44.0,18.0,3.0,13.0863065719604,3.6175000667572,2.0,18.0,2.0,5.0,16.0,4.46199989318848,3.0,145.755401611328
+InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,27.0,0.0,52.0,12.0,8.0,4.73410558700562,2.17580008506775,3.0,12.0,4.0,6.0,13.0,3.79299998283386,3.10999989509583,106.650802612305
+InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,46.0,1.0,62.0,28.0,3.0,0.0553660914301872,-0.235300004482269,5.0,26.0,0.0,7.0,40.0,1.88900005817413,2.77999997138977,156.334106445312
+InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,14.0,0.0,23.0,0.0,3.0,2.55967998504639,-1.59990000724792,2.0,0.0,0.0,2.0,3.0,-0.790000021457672,1.78999996185303,35.9198989868164
+InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,24.0,0.0,44.0,15.0,9.0,0.126025006175041,-0.354999989271164,3.0,13.0,3.0,6.0,14.0,1.88100004196167,3.0,96.2557983398438
+InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,23.0,0.0,41.0,12.0,9.0,3.16519689559937,1.77909994125366,1.0,12.0,2.0,8.0,14.0,2.7039999961853,2.77999997138977,92.1886978149414
+InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,22.0,0.0,41.0,6.0,4.0,0.904401004314423,0.950999975204468,1.0,6.0,0.0,4.0,14.0,2.56900000572205,2.67000007629395,80.5294036865234
+InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,29.0,0.0,48.0,6.0,7.0,0.363247275352478,0.602699995040894,4.0,6.0,3.0,7.0,16.0,2.52099990844727,1.67999994754791,93.6532974243164
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,12.0,0.0,20.0,6.0,2.0,1.30782091617584,1.14359998703003,0.0,6.0,0.0,2.0,8.0,2.45000004768372,1.89999997615814,53.6752014160156
+InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,16.0,0.0,25.0,6.0,9.0,9.93762588500977,3.15240001678467,1.0,6.0,4.0,3.0,10.0,2.33800005912781,2.11999988555908,68.4308013916016
+InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,20.0,0.0,31.0,12.0,5.0,1.81063938140869,1.34560000896454,0.0,12.0,2.0,4.0,9.0,2.0239999294281,2.45000004768372,83.8023986816406
+InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,22.0,0.0,27.0,12.0,0.0,15.6641807556152,3.95779991149902,2.0,12.0,0.0,2.0,7.0,4.57499980926514,2.00999999046326,95.5805969238281
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,1.0,0.0,3.0,0.0,1.0,0.322056263685226,0.567499995231628,0.0,0.0,0.0,0.0,1.0,-0.35699999332428,1.46000003814697,7.0145001411438
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,12.0,0.0,30.0,0.0,13.0,9.07696342468262,3.01279997825623,0.0,0.0,2.0,8.0,4.0,3.80900001525879,1.57000005245209,67.4418029785156
+InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,23.0,0.0,37.0,6.0,7.0,6.43281745910645,2.53629994392395,0.0,6.0,3.0,7.0,13.0,4.17199993133545,1.78999996185303,44.2360992431641
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,6.0,0.0,15.0,0.0,7.0,0.0144961597397923,0.120399996638298,1.0,0.0,0.0,2.0,4.0,-0.545000016689301,1.12999999523163,29.9951992034912
+InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,13.0,0.0,22.0,0.0,0.0,0.375891596078873,-0.613099992275238,5.0,0.0,0.0,1.0,9.0,2.08200001716614,1.46000003814697,35.2267990112305
+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%2C1-2H3,18.0,0.0,34.0,6.0,11.0,15.8834133148193,3.98539996147156,0.0,6.0,2.0,8.0,6.0,4.23000001907349,1.89999997615814,92.4509963989258
+InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,22.0,0.0,24.0,6.0,2.0,0.000288999988697469,-0.017000000923872,0.0,6.0,0.0,0.0,20.0,1.3400000333786,2.33999991416931,54.2957992553711
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,4.0,0.0,5.0,0.0,5.0,5.78691148757935,-2.40560007095337,0.0,0.0,0.0,0.0,5.0,-0.152999997138977,0.910000026226044,1.44289994239807
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,7.0,0.0,13.0,6.0,0.0,0.706104099750519,0.840300023555756,1.0,6.0,0.0,0.0,7.0,0.94599997997284,2.00999999046326,32.5612983703613
+InChI%3D1S%2FCBrN%2Fc2-1-3,2.0,0.0,3.0,0.0,3.0,0.532170236110687,0.729499995708466,0.0,0.0,0.0,0.0,2.0,0.602999985218048,1.35000002384186,15.3908004760742
+InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,31.0,0.0,43.0,12.0,9.0,2.59338808059692,1.61039996147156,0.0,12.0,2.0,10.0,19.0,5.46500015258789,2.11999988555908,43.6910018920898
+InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,26.0,0.0,43.0,18.0,5.0,0.981288373470306,0.990599989891052,0.0,18.0,3.0,7.0,14.0,2.64100003242493,3.22000002861023,104.525802612305
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,24.0,0.0,43.0,12.0,7.0,2.36021757125854,1.53629994392395,0.0,12.0,4.0,9.0,12.0,3.38800001144409,3.10999989509583,91.9810028076172
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,8.0,0.0,18.0,6.0,2.0,2.2943160533905,1.51470005512238,0.0,6.0,2.0,1.0,6.0,2.93799996376038,2.33999991416931,40.0862007141113
+InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,24.0,0.0,49.0,6.0,0.0,7.12089204788208,-2.66849994659424,3.0,6.0,0.0,0.0,11.0,3.23600006103516,2.89000010490417,78.5240020751953
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,23.0,0.0,45.0,12.0,6.0,10.3774175643921,3.22140002250671,0.0,12.0,0.0,4.0,17.0,3.0550000667572,3.22000002861023,100.993698120117
+InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,27.0,0.0,42.0,6.0,8.0,5.29046010971069,2.30010008811951,1.0,6.0,3.0,7.0,11.0,3.07100009918213,1.89999997615814,91.394302368164
+InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,33.0,0.0,62.0,12.0,7.0,5.12569618225098,2.26399993896484,1.0,12.0,0.0,9.0,9.0,3.57399988174438,3.32999992370605,128.083099365234
+InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,20.0,0.0,33.0,6.0,8.0,6.93268918991089,2.63299989700317,2.0,6.0,2.0,4.0,13.0,1.62600004673004,1.67999994754791,70.0252990722656
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,6.0,0.0,17.0,0.0,7.0,0.0495062507688999,0.222499996423721,1.0,0.0,5.0,1.0,2.0,0.763000011444092,2.00999999046326,27.1746006011963
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,14.0,0.0,32.0,0.0,4.0,0.546564519405365,0.739300012588501,3.0,0.0,3.0,2.0,4.0,1.3860000371933,1.67999994754791,58.6533012390137
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,24.0,0.0,34.0,12.0,0.0,8.56674385070801,-2.92689990997314,5.0,12.0,0.0,1.0,11.0,0.0280000008642673,2.33999991416931,26.5088005065918
+InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,16.0,0.0,23.0,6.0,2.0,0.218275845050812,0.467200011014938,2.0,6.0,0.0,3.0,15.0,2.32500004768372,1.46000003814697,19.7500991821289
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,14.0,0.0,38.0,0.0,15.0,0.807841420173645,0.898800015449524,0.0,0.0,4.0,8.0,3.0,3.22099995613098,2.00999999046326,70.0996017456055
+InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,25.0,0.0,35.0,17.0,3.0,0.821198463439941,0.906199991703033,2.0,16.0,0.0,3.0,23.0,1.35500001907349,2.45000004768372,90.6166000366211
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,11.0,0.0,24.0,0.0,12.0,1.09369766712189,1.04579997062683,1.0,0.0,2.0,5.0,4.0,1.48300004005432,1.24000000953674,55.2911987304688
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,6.0,0.0,12.0,0.0,0.0,0.123763240873814,0.351799994707108,1.0,0.0,0.0,0.0,3.0,0.122000001370907,1.46000003814697,26.6289005279541
+InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,15.0,0.0,30.0,6.0,9.0,1.09683728218079,1.04729998111725,5.0,6.0,2.0,6.0,7.0,1.66700005531311,2.00999999046326,58.7990989685059
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,25.0,2.0,68.0,0.0,26.0,5.24043655395508,-2.28920006752014,0.0,0.0,7.0,19.0,3.0,7.35599994659424,3.44000005722046,92.5029983520508
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,14.0,0.0,14.0,6.0,3.0,13.5048904418945,3.67490005493164,0.0,6.0,0.0,1.0,9.0,3.16300010681152,1.24000000953674,30.9638004302979
+InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,23.0,0.0,36.0,12.0,5.0,4.39489316940308,2.09640002250671,2.0,12.0,0.0,4.0,8.0,2.98200011253357,2.45000004768372,91.6961975097656
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,17.0,0.0,23.0,6.0,5.0,8.514723777771,2.91799998283386,0.0,6.0,2.0,3.0,6.0,3.40700006484985,1.89999997615814,71.6529998779297
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,19.0,0.0,41.0,6.0,10.0,1.99261450767517,1.41159999370575,1.0,6.0,2.0,7.0,11.0,2.33400011062622,2.23000001907349,84.7276992797852
+InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,37.0,0.0,57.0,18.0,11.0,12.7677583694458,3.5731999874115,1.0,18.0,4.0,10.0,13.0,4.08099985122681,3.32999992370605,137.883895874023
+InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,27.0,0.0,55.0,6.0,4.0,9.87279224395752,3.1421000957489,0.0,6.0,3.0,7.0,6.0,4.75299978256226,3.54999995231628,103.717498779297
+InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,24.0,0.0,37.0,12.0,5.0,0.969437181949615,0.984600007534027,0.0,12.0,0.0,4.0,16.0,0.953000009059906,2.33999991416931,93.0679016113281
+InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,14.0,0.0,24.0,6.0,4.0,0.937023997306824,0.967999994754791,1.0,6.0,2.0,3.0,11.0,0.728999972343445,2.11999988555908,58.4878005981445
+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%29,14.0,0.0,24.0,6.0,6.0,3.32734084129333,1.82410001754761,1.0,6.0,0.0,2.0,10.0,2.31599998474121,1.89999997615814,62.086799621582
+InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,19.0,0.0,32.0,12.0,0.0,0.141300812363625,0.375900000333786,1.0,12.0,0.0,3.0,13.0,1.06400001049042,2.67000007629395,72.0883026123047
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,18.0,0.0,38.0,6.0,9.0,2.64420127868652,1.62609994411469,0.0,6.0,2.0,7.0,9.0,2.18099999427795,2.55999994277954,77.1585006713867
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,14.0,0.0,28.0,6.0,4.0,0.31360000371933,-0.560000002384186,2.0,6.0,2.0,3.0,11.0,0.867999970912933,2.11999988555908,58.6713981628418
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,6.0,0.0,11.0,0.0,7.0,0.808021187782288,0.898899972438812,1.0,0.0,3.0,1.0,3.0,0.772000014781952,1.35000002384186,27.6229991912842
+InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,20.0,0.0,34.0,6.0,12.0,8.22198295593262,2.86739993095398,0.0,6.0,2.0,7.0,13.0,3.48799991607666,1.89999997615814,84.4343032836914
+InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,26.0,1.0,46.0,0.0,7.0,0.833386421203613,-0.912899971008301,4.0,0.0,0.0,6.0,10.0,0.615000009536743,1.35000002384186,84.5046997070312
+InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,21.0,0.0,39.0,6.0,15.0,0.004802490118891,-0.069300003349781,3.0,6.0,4.0,8.0,6.0,-0.0930000022053719,2.23000001907349,77.7021026611328
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,12.0,0.0,35.0,0.0,13.0,1.57904350757599,-1.25660002231598,1.0,0.0,4.0,8.0,0.0,1.39100003242493,2.23000001907349,50.2545013427734
+InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,53.0,2.0,103.0,0.0,2.0,2.79157257080078,-1.67079997062683,7.0,0.0,0.0,3.0,8.0,2.33299994468689,3.88000011444092,180.300003051758
+InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,35.0,2.0,86.0,6.0,16.0,11.5600004196167,3.40000009536743,0.0,6.0,13.0,14.0,10.0,10.8859996795654,4.53999996185303,138.708999633789
+InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,18.0,0.0,39.0,0.0,9.0,6.08510208129883,2.46679997444153,2.0,0.0,2.0,7.0,5.0,2.89400005340576,1.46000003814697,76.4418029785156
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,12.0,0.0,15.0,6.0,0.0,0.636165738105774,0.797599971294403,0.0,6.0,0.0,0.0,11.0,0.574999988079071,2.00999999046326,39.7487983703613
+InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,17.0,0.0,25.0,6.0,0.0,6.10781812667847,2.47140002250671,3.0,6.0,0.0,1.0,10.0,1.7940000295639,1.67999994754791,68.2593994140625
+InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,21.0,0.0,42.0,6.0,8.0,3.33573698997498,1.8264000415802,3.0,6.0,5.0,4.0,10.0,2.36800003051758,2.55999994277954,87.1532974243164
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,14.0,0.0,29.0,6.0,5.0,6.40596103668213,2.53099989891052,1.0,6.0,0.0,2.0,10.0,2.32599997520447,2.33999991416931,58.3736991882324
+InChI%3D1S%2FC42H70O35%2Fc43-1-8-29-15%2850%2922%2857%2936%2864-8%2972-30-9%282-44%2966-38%2824%2859%2917%2830%2952%2974-32-11%284-46%2968-40%2826%2861%2919%2832%2954%2976-34-13%286-48%2970-42%2828%2863%2921%2834%2956%2977-35-14%287-49%2969-41%2827%2862%2920%2835%2955%2975-33-12%285-47%2967-39%2825%2860%2918%2833%2953%2973-31-10%283-45%2965-37%2871-29%2923%2858%2916%2831%2951%2Fh8-63H%2C1-7H2,84.0,2.0,147.0,0.0,2.0,149.531326293945,-12.2283000946045,21.0,0.0,0.0,7.0,0.0,-13.7620000839233,2.23000001907349,226.893096923828
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,32.0,0.0,52.0,18.0,10.0,11.2540121078491,3.35470008850098,0.0,18.0,4.0,8.0,13.0,3.33999991416931,3.66000008583069,129.120407104492
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,6.0,0.0,13.0,0.0,7.0,0.254722088575363,-0.504700005054474,2.0,0.0,2.0,2.0,4.0,-0.551999986171722,1.12999999523163,24.5312995910645
+InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,18.0,0.0,37.0,6.0,10.0,7.23018312454224,2.68889999389648,0.0,6.0,3.0,8.0,10.0,4.86399984359741,2.11999988555908,92.0572967529297
+InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,9.0,0.0,18.0,0.0,10.0,1.8722448348999,-1.36829996109009,4.0,0.0,2.0,4.0,4.0,-2.67899990081787,1.01999998092651,30.781099319458
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,12.0,0.0,26.0,6.0,4.0,2.68238878250122,1.63779997825623,2.0,6.0,3.0,1.0,8.0,2.21499991416931,2.33999991416931,52.0735015869141
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,11.0,0.0,18.0,6.0,2.0,2.391352891922,-1.54639995098114,2.0,6.0,0.0,1.0,11.0,1.48099994659424,1.57000005245209,11.3299999237061
+InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,19.0,0.0,26.0,12.0,4.0,5.09766101837158,2.25780010223389,0.0,12.0,0.0,3.0,16.0,1.17200005054474,2.11999988555908,79.9912033081055
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,18.0,1.0,43.0,18.0,0.0,,,0.0,18.0,0.0,0.0,6.0,6.24599981307983,3.32999992370605,
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,22.0,0.0,46.0,6.0,2.0,6.33327579498291,2.51659989356995,0.0,6.0,0.0,4.0,6.0,3.56800007820129,3.22000002861023,83.3276977539062
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,11.0,0.0,24.0,0.0,12.0,9.95907402038574,3.15580010414124,0.0,0.0,0.0,5.0,3.0,1.54799997806549,1.46000003814697,69.2407989501953
+InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,16.0,0.0,34.0,6.0,5.0,3.44325137138367,1.8555999994278,1.0,6.0,0.0,3.0,11.0,2.0460000038147,2.33999991416931,67.7108001708984
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,13.0,0.0,19.0,6.0,2.0,1.07391774654388,-1.03629994392395,2.0,6.0,0.0,2.0,13.0,1.31900000572205,1.57000005245209,14.3271999359131
+InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,20.0,0.0,37.0,6.0,6.0,4.38023042678833,2.0929000377655,1.0,6.0,3.0,6.0,6.0,1.74500000476837,2.45000004768372,83.6129989624023
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.0,0.0,6.0,0.0,3.0,1.00400400161743,1.00199997425079,0.0,0.0,2.0,0.0,2.0,1.54900002479553,1.57000005245209,14.7774000167847
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,14.0,0.0,20.0,11.0,3.0,0.00217155995778739,-0.0465999990701675,0.0,10.0,0.0,1.0,13.0,4.55900001525879,2.23000001907349,2.88579988479614
+InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,16.0,0.0,24.0,6.0,4.0,0.266359210014343,0.516099989414215,2.0,6.0,0.0,3.0,14.0,3.0,1.78999996185303,18.7709999084473
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,12.0,0.0,12.0,6.0,0.0,13.0725631713867,3.61560010910034,0.0,6.0,0.0,0.0,6.0,4.27799987792969,1.46000003814697,59.2529983520508
+InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,32.0,0.0,43.0,12.0,7.0,2.77222490310669,1.66499996185303,2.0,12.0,0.0,10.0,24.0,0.97000002861023,1.35000002384186,95.3277969360352
+InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,33.0,0.0,50.0,12.0,7.0,15.3914985656738,3.92319989204407,0.0,12.0,3.0,8.0,13.0,4.05800008773804,3.10999989509583,119.27449798584
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,8.0,0.0,12.0,6.0,0.0,4.58302450180054,2.14079999923706,0.0,6.0,0.0,0.0,6.0,1.97000002861023,1.89999997615814,40.3881988525391
+InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,15.0,0.0,22.0,6.0,6.0,2.44296908378601,1.56299996376038,1.0,6.0,3.0,3.0,7.0,2.6949999332428,1.78999996185303,62.492000579834
+InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,28.0,0.0,43.0,17.0,8.0,3.9338755607605,1.98339998722076,0.0,16.0,3.0,7.0,18.0,2.60599994659424,2.77999997138977,106.148002624512
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,7.0,0.0,20.0,0.0,0.0,5.01894426345825,-2.24029994010925,1.0,0.0,0.0,0.0,0.0,1.26199996471405,2.00999999046326,22.17799949646
+InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,14.0,0.0,24.0,6.0,6.0,0.52301824092865,-0.723200023174286,3.0,6.0,0.0,3.0,13.0,-1.09800004959106,1.46000003814697,53.6848983764648
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,14.0,0.0,24.0,6.0,4.0,1.07039713859558,1.03460001945496,0.0,6.0,0.0,4.0,12.0,0.523999989032745,2.11999988555908,52.4924011230469
+InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,29.0,0.0,38.0,12.0,7.0,0.349281013011932,0.591000020503998,1.0,12.0,0.0,6.0,22.0,4.98600006103516,1.67999994754791,39.1697998046875
+InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,30.0,0.0,56.0,18.0,6.0,10.9322805404663,3.30640006065369,0.0,18.0,3.0,9.0,13.0,3.38899993896484,3.88000011444092,126.307197570801
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,12.0,0.0,16.0,6.0,2.0,0.479002416133881,0.692099988460541,1.0,6.0,0.0,1.0,10.0,1.84500002861023,1.46000003814697,18.3390998840332
+InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,29.0,0.0,46.0,12.0,8.0,0.080655999481678,0.284000009298325,2.0,12.0,0.0,9.0,15.0,-0.254999995231628,1.89999997615814,99.480598449707
+InChI%3D1S%2FCClN%2Fc2-1-3,2.0,0.0,3.0,0.0,3.0,0.38502025604248,0.620500028133392,0.0,0.0,0.0,0.0,2.0,0.426999986171722,1.35000002384186,12.7918996810913
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,23.0,0.0,39.0,6.0,2.0,2.66864895820618,1.63359999656677,2.0,6.0,0.0,3.0,12.0,2.89199995994568,2.45000004768372,36.8516998291016
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,8.0,0.0,16.0,6.0,2.0,3.66837406158447,1.91530001163483,0.0,6.0,2.0,1.0,8.0,2.93700003623962,2.33999991416931,39.8829002380371
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,21.0,0.0,43.0,6.0,11.0,1.3149209022522,1.1467000246048,0.0,6.0,2.0,9.0,9.0,2.40100002288818,2.67000007629395,87.0075988769531
+InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,19.0,0.0,35.0,6.0,5.0,0.836676061153412,0.914699971675873,3.0,6.0,3.0,5.0,8.0,3.28500008583069,2.11999988555908,74.9352035522461
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,15.0,0.0,25.0,6.0,7.0,2.78889989852905,1.66999995708466,1.0,6.0,0.0,3.0,11.0,1.4210000038147,1.78999996185303,63.7058982849121
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,11.0,0.0,31.0,0.0,3.0,0.430729687213898,0.656300008296967,1.0,0.0,3.0,1.0,0.0,3.21099996566772,2.45000004768372,44.9238014221191
+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%2C1-2H3,18.0,0.0,29.0,6.0,9.0,13.7522306442261,3.70840001106262,0.0,6.0,2.0,6.0,11.0,4.17500019073486,1.46000003814697,79.4259033203125
+InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,24.0,0.0,39.0,12.0,4.0,5.93701934814453,2.43659996986389,1.0,12.0,3.0,5.0,16.0,3.55100011825562,2.67000007629395,89.8522033691406
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,22.0,0.0,30.0,12.0,6.0,2.27557229995728,1.50849997997284,2.0,12.0,0.0,4.0,18.0,1.90699994564056,2.23000001907349,80.7099990844727
+InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,16.0,0.0,39.0,0.0,5.0,3.92634224891663,1.9815000295639,4.0,0.0,2.0,4.0,4.0,1.98599994182587,1.89999997615814,67.3699035644531
+InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,20.0,0.0,41.0,6.0,12.0,0.750648975372314,0.866400003433228,0.0,6.0,3.0,7.0,9.0,0.82099997997284,2.55999994277954,79.3767013549805
+InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,16.0,0.0,31.0,6.0,5.0,0.163296803832054,0.404100000858307,1.0,6.0,0.0,4.0,13.0,1.4099999666214,2.11999988555908,66.2997970581055
+InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,18.0,0.0,37.0,6.0,7.0,5.05395364761353,2.24810004234314,1.0,6.0,0.0,5.0,11.0,2.49900007247925,2.11999988555908,76.4582977294922
+InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,26.0,0.0,45.0,12.0,6.0,3.12936091423035,1.76900005340576,2.0,12.0,4.0,6.0,6.0,2.70199990272522,3.0,105.415496826172
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,25.0,0.0,35.0,12.0,6.0,4.15303659439087,2.0378999710083,1.0,12.0,3.0,6.0,14.0,2.6470000743866,2.11999988555908,85.4498977661133
+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%29,13.0,0.0,22.0,6.0,5.0,2.88490223884583,1.6985000371933,1.0,6.0,3.0,2.0,9.0,2.10400009155273,2.00999999046326,58.6402015686035
+InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,30.0,0.0,48.0,12.0,8.0,7.49719142913818,2.73810005187988,0.0,12.0,2.0,9.0,12.0,3.72699999809265,2.67000007629395,107.731903076172
+InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,15.0,0.0,38.0,0.0,4.0,1.54604351520538,-1.24339997768402,3.0,0.0,4.0,4.0,4.0,2.58200001716614,2.23000001907349,55.0186004638672
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,18.0,1.0,41.0,0.0,19.0,17.085823059082,4.13350009918213,0.0,0.0,2.0,12.0,4.0,4.97800016403198,1.35000002384186,95.0817031860352
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,15.0,0.0,32.0,0.0,16.0,5.79461193084717,2.40720009803772,0.0,0.0,3.0,6.0,3.0,3.82399988174438,1.89999997615814,75.6871032714844
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,22.0,0.0,28.0,18.0,0.0,4.83911991119385,2.19980001449585,0.0,18.0,0.0,2.0,18.0,4.48199987411499,2.33999991416931,86.3010025024414
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,23.0,0.0,41.0,6.0,7.0,0.83192640542984,-0.91210001707077,1.0,6.0,3.0,6.0,17.0,2.01900005340576,1.57000005245209,50.2018013000488
+InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,28.0,0.0,46.0,12.0,4.0,12.7513265609741,3.57089996337891,0.0,12.0,2.0,7.0,13.0,4.53399991989136,3.22000002861023,113.627899169922
+InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,22.0,0.0,47.0,6.0,9.0,3.61190032958984,1.90050005912781,3.0,6.0,5.0,6.0,6.0,2.48300004005432,2.67000007629395,90.4414978027344
+InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,21.0,0.0,34.0,6.0,0.0,0.765975058078766,0.875199973583221,2.0,6.0,0.0,3.0,6.0,0.446000009775162,2.00999999046326,76.8093032836914
+InChI%3D1S%2FC18H16N2O8S2.2Na%2Fc1-10-7-14%2816%2828-2%299-17%2810%2930%2825%2C26%2927%2919-20-18-13-5-4-12%2829%2822%2C23%2924%298-11%2813%293-6-15%2818%2921%3B%3B%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2,32.0,0.0,46.0,12.0,3.0,,,1.0,12.0,0.0,5.0,28.0,-0.669000029563904,1.89999997615814,
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,17.0,0.0,29.0,6.0,7.0,2.56128025054932,1.6003999710083,0.0,6.0,0.0,5.0,14.0,3.59200000762939,1.57000005245209,38.7808990478516
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,14.0,0.0,35.0,0.0,8.0,0.0965966433286667,-0.310799986124039,0.0,0.0,2.0,5.0,3.0,2.97699999809265,2.33999991416931,53.1730003356934
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.0,0.0,5.0,0.0,3.0,3.31604099273682,1.82099997997284,0.0,0.0,0.0,0.0,0.0,2.41199994087219,1.24000000953674,24.172700881958
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,11.0,0.0,14.0,6.0,3.0,6.71120834350586,2.59060001373291,0.0,6.0,0.0,1.0,6.0,2.19600009918213,1.57000005245209,53.1637001037598
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,20.0,0.0,39.0,0.0,21.0,4.41924476623535,2.10220003128052,0.0,0.0,2.0,10.0,6.0,2.70099997520447,1.35000002384186,86.9989013671875
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,11.0,0.0,19.0,6.0,4.0,0.430204808712006,0.655900001525879,1.0,6.0,0.0,2.0,10.0,1.22899997234344,2.00999999046326,43.3296012878418
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,0.0,5.0,0.0,3.0,2.6153359413147,1.6172000169754,0.0,0.0,0.0,0.0,0.0,2.07399988174438,1.24000000953674,21.364200592041
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,20.0,0.0,33.0,12.0,4.0,1.02333450317383,-1.01160001754761,2.0,12.0,0.0,3.0,17.0,-0.734000027179718,2.00999999046326,78.3058013916016
+InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,25.0,0.0,41.0,6.0,4.0,12.4693737030029,3.53119993209839,0.0,6.0,3.0,8.0,10.0,4.32100009918213,2.00999999046326,90.7730026245117
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,12.0,0.0,18.0,0.0,0.0,17.3339004516602,4.16340017318726,0.0,0.0,0.0,0.0,0.0,3.83400011062622,1.46000003814697,54.0810012817383
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,25.0,0.0,44.0,6.0,3.0,0.698060274124146,0.835500001907349,1.0,6.0,0.0,3.0,6.0,3.50999999046326,2.67000007629395,88.7225036621094
+InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,13.0,0.0,24.0,0.0,14.0,0.0813390389084816,-0.285199999809265,2.0,0.0,3.0,4.0,11.0,-0.00499999988824129,1.46000003814697,46.6750984191895
+InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,18.0,0.0,33.0,12.0,3.0,4.85585308074951,2.20359992980957,2.0,12.0,3.0,2.0,7.0,3.09200000762939,2.89000010490417,76.3070983886719
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,15.0,0.0,33.0,0.0,4.0,0.221370249986649,0.470499992370605,3.0,0.0,3.0,2.0,7.0,2.71000003814697,1.78999996185303,59.4832000732422
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,30.0,0.0,47.0,12.0,6.0,13.3582935333252,3.65490007400513,0.0,12.0,2.0,7.0,13.0,4.24399995803833,3.22000002861023,123.634902954102
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,24.0,0.0,41.0,6.0,7.0,0.0331239998340607,-0.181999996304512,1.0,6.0,3.0,8.0,14.0,4.6729998588562,1.67999994754791,46.3712997436523
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,20.0,0.0,31.0,6.0,8.0,0.656748175621033,0.810400009155273,0.0,6.0,0.0,5.0,11.0,2.93300008773804,1.78999996185303,53.4532012939453
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,8.0,0.0,15.0,6.0,0.0,0.127020955085754,-0.356400012969971,2.0,6.0,0.0,0.0,8.0,0.243000000715256,1.89999997615814,36.1110992431641
+InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,18.0,0.0,27.0,6.0,6.0,1.99515628814697,1.41250002384186,0.0,6.0,2.0,4.0,9.0,1.14199995994568,2.00999999046326,70.4076995849609
+InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,21.0,0.0,38.0,6.0,6.0,0.810360014438629,0.900200009346008,0.0,6.0,2.0,5.0,13.0,0.0769999995827675,2.33999991416931,76.3840026855469
+InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,20.0,0.0,36.0,6.0,3.0,0.339073300361633,0.582300007343292,2.0,6.0,0.0,2.0,10.0,3.8840000629425,2.45000004768372,76.3860015869141
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,9.0,0.0,19.0,6.0,0.0,3.00363564491272,1.73310005664825,1.0,6.0,0.0,0.0,7.0,1.73000001907349,2.23000001907349,41.125301361084
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,12.0,0.0,26.0,0.0,4.0,0.00504099996760488,-0.0710000023245811,0.0,0.0,2.0,2.0,3.0,1.24000000953674,1.89999997615814,38.7957992553711
+InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,14.0,0.0,25.0,6.0,7.0,0.692390382289886,0.832099974155426,1.0,6.0,0.0,4.0,11.0,0.83899998664856,1.89999997615814,60.7728004455566
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,18.0,0.0,27.0,16.0,0.0,0.405641615390778,-0.636900007724762,2.0,14.0,0.0,0.0,16.0,-0.0230000000447035,2.55999994277954,72.4266967773438
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,8.0,0.0,24.0,0.0,0.0,4.32681608200073,-2.08010005950928,0.0,0.0,0.0,0.0,0.0,0.736000001430511,2.11999988555908,29.5526008605957
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,5.0,0.0,8.0,0.0,6.0,5.75616073608398,2.39919996261597,0.0,0.0,2.0,1.0,0.0,2.57599997520447,1.24000000953674,30.7637996673584
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,30.0,0.0,47.0,12.0,6.0,11.8122816085815,3.4368999004364,0.0,12.0,2.0,7.0,13.0,3.89199995994568,3.22000002861023,118.437103271484
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,21.0,0.0,42.0,6.0,8.0,2.34794330596924,1.53229999542236,3.0,6.0,4.0,5.0,7.0,2.32299995422363,2.33999991416931,82.8514022827148
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,9.0,0.0,20.0,0.0,10.0,0.946145296096802,0.972699999809265,1.0,0.0,0.0,3.0,6.0,1.63300001621246,1.46000003814697,40.3573989868164
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,20.0,0.0,33.0,6.0,8.0,0.72948682308197,0.854099988937378,2.0,6.0,0.0,5.0,11.0,2.2590000629425,1.57000005245209,84.1751022338867
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,13.0,0.0,37.0,0.0,14.0,3.98361682891846,1.99590003490448,0.0,0.0,3.0,7.0,3.0,2.88199996948242,2.33999991416931,63.1865997314453
+InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,27.0,0.0,43.0,6.0,4.0,7.99701833724976,2.82789993286133,0.0,6.0,3.0,7.0,11.0,3.79699993133545,2.11999988555908,89.127700805664
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,15.0,0.0,18.0,6.0,3.0,1.27938723564148,-1.1311000585556,0.0,6.0,0.0,3.0,15.0,-0.0240000002086163,1.12999999523163,22.3526000976562
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,10.0,0.0,18.0,0.0,11.0,1.06750226020813,1.03320002555847,0.0,0.0,2.0,4.0,7.0,1.20700001716614,1.12999999523163,42.2757987976074
+InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,37.0,0.0,56.0,12.0,7.0,9.34219264984131,3.05649995803833,1.0,12.0,5.0,8.0,25.0,10.9490003585815,3.10999989509583,74.0213012695312
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,6.0,0.0,4.0,0.0,0.0,10.1531448364258,-3.18639993667603,0.0,0.0,0.0,0.0,0.0,0.0,1.01999998092651,27.3439998626709
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.0,0.0,9.0,0.0,5.0,2.30493116378784,1.51820003986359,0.0,0.0,3.0,1.0,2.0,2.09899997711182,1.57000005245209,25.2765998840332
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,70.0,1.0,137.0,0.0,4.0,0.00116281001828611,-0.0340999998152256,3.0,0.0,0.0,8.0,4.0,2.40199995040894,5.19999980926514,229.431701660156
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,16.0,0.0,21.0,6.0,2.0,2.58309173583984,1.60720002651215,0.0,6.0,0.0,3.0,15.0,3.10800004005432,1.24000000953674,84.3436965942383
+InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,22.0,0.0,51.0,0.0,8.0,0.0331604108214378,0.182099997997284,0.0,0.0,4.0,9.0,3.0,3.06900000572205,2.77999997138977,89.3193969726562
+InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,21.0,2.0,56.0,0.0,22.0,4.82988548278809,2.19770002365112,0.0,0.0,12.0,11.0,7.0,5.90500020980835,3.22000002861023,92.6307983398438
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,13.0,0.0,24.0,6.0,6.0,0.81396484375,0.902199983596802,1.0,6.0,0.0,3.0,10.0,0.754000008106232,2.00999999046326,56.3357009887695
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,0.0,5.0,0.0,2.0,1.15111446380615,1.07290005683899,0.0,0.0,0.0,0.0,0.0,1.51900005340576,1.35000002384186,16.4382991790771
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,19.0,0.0,28.0,6.0,10.0,7.48186588287354,2.73530006408691,0.0,6.0,2.0,5.0,13.0,3.21900010108948,1.57000005245209,80.5628967285156
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,9.0,0.0,19.0,6.0,0.0,3.00363564491272,1.73310005664825,1.0,6.0,0.0,0.0,7.0,1.30799996852875,2.23000001907349,41.125301361084
+InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,23.0,0.0,42.0,6.0,4.0,5.4256386756897,2.32929992675781,1.0,6.0,3.0,4.0,12.0,4.80800008773804,2.33999991416931,90.2550964355469
+InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,27.0,0.0,34.0,6.0,6.0,9.71070289611816,3.11619997024536,2.0,6.0,0.0,4.0,8.0,2.29099988937378,1.24000000953674,87.4201965332031
+InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,33.0,0.0,41.0,12.0,11.0,24.0933723449707,4.90850019454956,2.0,12.0,2.0,8.0,19.0,3.74399995803833,1.67999994754791,100.75700378418
+InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,24.0,2.0,66.0,0.0,25.0,22.7433605194092,-4.76900005340576,7.0,0.0,8.0,20.0,4.0,4.17799997329712,2.67000007629395,79.4873962402344
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,8.0,0.0,19.0,0.0,0.0,1.26202750205994,-1.12339997291565,1.0,0.0,0.0,0.0,3.0,0.822000026702881,1.89999997615814,26.2858009338379
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,16.0,0.0,23.0,6.0,7.0,10.2886981964111,3.20760011672974,0.0,6.0,0.0,4.0,11.0,3.3289999961853,1.24000000953674,70.8383026123047
+InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,24.0,0.0,35.0,6.0,5.0,0.58125376701355,0.762399971485138,2.0,6.0,0.0,4.0,15.0,2.52500009536743,1.35000002384186,83.2827987670898
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,12.0,0.0,22.0,0.0,0.0,0.139875993132591,-0.374000012874603,3.0,0.0,0.0,0.0,8.0,-0.582000017166138,1.46000003814697,47.146598815918
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,14.0,0.0,26.0,6.0,7.0,3.41030097007751,1.84669995307922,1.0,6.0,3.0,3.0,10.0,2.32800006866455,2.11999988555908,60.0227012634277
+InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,16.0,0.0,32.0,6.0,9.0,7.66016340255737,2.76769995689392,0.0,6.0,2.0,6.0,6.0,1.98500001430511,2.33999991416931,74.3812026977539
+InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,20.0,0.0,36.0,6.0,9.0,1.54380619525909,1.24249994754791,0.0,6.0,2.0,9.0,12.0,1.49500000476837,2.33999991416931,71.9337005615234
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,15.0,0.0,21.0,0.0,3.0,3.43620371818542,1.85370004177094,0.0,0.0,0.0,3.0,4.0,2.55100011825562,0.469999998807907,98.2141036987305
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,16.0,0.0,27.0,6.0,0.0,0.00383161008358002,-0.0619000010192394,3.0,6.0,0.0,1.0,8.0,0.776000022888184,2.11999988555908,62.8261985778809
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,13.0,0.0,27.0,0.0,14.0,0.283662766218185,0.532599985599518,1.0,0.0,2.0,5.0,9.0,0.953999996185303,1.46000003814697,53.7678985595703
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,22.0,0.0,36.0,6.0,8.0,6.1931300163269,2.48860001564026,2.0,6.0,0.0,6.0,18.0,1.15400004386902,1.67999994754791,90.0426025390625
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,1.0,0.0,4.0,0.0,1.0,0.781632781028748,-0.884100019931793,0.0,0.0,0.0,0.0,1.0,0.0209999997168779,1.46000003814697,6.30700016021729
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,14.0,0.0,36.0,0.0,15.0,13.6434192657471,3.69370007514954,0.0,0.0,2.0,8.0,4.0,4.50099992752075,1.78999996185303,76.9517974853516
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,26.0,1.0,50.0,6.0,8.0,0.86694723367691,0.931100010871887,0.0,6.0,8.0,12.0,17.0,1.82599997520447,2.55999994277954,70.4521026611328
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,37.0,1.0,56.0,6.0,3.0,16.7772159576416,4.09600019454956,7.0,6.0,0.0,1.0,15.0,3.36500000953674,2.55999994277954,94.7104034423828
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_dataset.csv b/cv/data/csv/LOAEL_dataset.csv
new file mode 100644
index 0000000..9e9c792
--- /dev/null
+++ b/cv/data/csv/LOAEL_dataset.csv
@@ -0,0 +1,568 @@
+SMILES,LOAEL_log_mg_kg_bw_day
+InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,0.811575005870593
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.574031267727719
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.406540180433955
+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,1.30102999566398
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.397940008672038
+InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,1.60205999132796
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,1.07918124604762
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,1.17609125905568
+InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.698970004336019
+InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.724275869600789
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,0.698970004336019
+InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,1.30102999566398
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,1.69897000433602
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,2.53655844257153
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,2.30102999566398
+InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,1.13353890837022
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,2.13033376849501
+InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,2.34399906905716
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,2.06069784035361
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,1.47712125471966
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,0.544068044350276
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,-0.3767507096021
+InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,0.662757831681574
+InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,2.60205999132796
+InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,2.69897000433602
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,1.49136169383427
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,2.0
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,1.26481782300954
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,3.0
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,1.0
+InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,1.60205999132796
+InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.968482948553935
+InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,2.61384182187607
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,1.39794000867204
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,1.39794000867204
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,2.05690485133647
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,0.698970004336019
+InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,2.25527250510331
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,1.17609125905568
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,1.36172783601759
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,2.89707700320942
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,-0.346787486224656
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,2.39445168082622
+InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,1.22530928172586
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,1.69897000433602
+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%2C1-4H3,1.69897000433602
+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%2C1-4H3,2.55630250076729
+InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,0.556302500767287
+InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,1.09691001300806
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,1.36172783601759
+InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,0.602059991327962
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,2.17609125905568
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,1.49136169383427
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,1.39794000867204
+InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,1.08278537031645
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,1.69897000433602
+InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,1.79588001734408
+InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,0.230448921378274
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0969100130080564
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-1.0
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-1.39794000867204
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-0.657577319177794
+InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,1.68124123737559
+InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,1.39794000867204
+InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,3.83777776955373
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,0.397940008672038
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,1.13987908640124
+InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,2.57403126772772
+InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,2.56820172406699
+InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,-0.346787486224656
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,2.83250891270624
+InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,2.35983548233989
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.8750612633917
+InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,0.462397997898956
+InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,1.91907809237607
+InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,0.602059991327962
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,-1.0
+InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,1.69897000433602
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.785329835010767
+InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,1.69897000433602
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.301029995663981
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,-0.0969100130080564
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.0969100130080564
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.204119982655925
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,2.44090908206522
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,3.83777776955373
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.602059991327962
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,1.47712125471966
+InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,0.778151250383644
+InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,1.39794000867204
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,0.698970004336019
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,0.698970004336019
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,0.903089986991944
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,2.87909587950007
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,1.69897000433602
+InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,1.25527250510331
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,2.39794000867204
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,2.36172783601759
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.397940008672038
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.698970004336019
+InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,1.66275783168157
+InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,0.939519252618618
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,1.0899051114394
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.176091259055681
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.53147891704226
+InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,1.86272752831797
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,3.30102999566398
+InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,2.39794000867204
+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%2C1-2H3,2.77815125038364
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,2.66464197555613
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,2.51982799377572
+InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,0.397940008672038
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.0
+InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,1.82930377283102
+InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,2.0
+InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,1.66558099101795
+InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,2.17609125905568
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,0.301029995663981
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,1.09691001300806
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,0.8750612633917
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,0.778151250383644
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,1.07918124604762
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,1.66275783168157
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.176091259055681
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.763427993562937
+InChI%3D1S%2FC6H13NO3S.Na%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%3B%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,3.55654370848351
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.198657086954423
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.698970004336019
+InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,1.47712125471966
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,1.41497334797082
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,-0.236572006437063
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,-0.244125144327509
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,1.41497334797082
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,-0.455931955649724
+InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,1.46239799789896
+InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,1.97772360528885
+InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,0.477121254719662
+InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,2.09691001300806
+InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,2.39794000867204
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,1.89762709129044
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,1.39794000867204
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,1.51188336097887
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,1.60205999132796
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,1.0
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,1.55630250076729
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,3.48444220764241
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,3.1914510144649
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,3.43949059038968
+InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,0.698970004336019
+InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,2.69897000433602
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.778151250383644
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.09691001300806
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,1.69897000433602
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,2.24303804868629
+InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,2.17609125905568
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,2.60205999132796
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,0.954242509439325
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,1.39794000867204
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,1.60205999132796
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,3.0
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,1.50514997831991
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,-0.602059991327962
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,1.60205999132796
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,1.54406804435028
+InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,2.17609125905568
+InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,1.8750612633917
+InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,1.39794000867204
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,3.17609125905568
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,2.54282542695918
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,1.17609125905568
+InChI%3D1S%2FC48H72O14%2Fc1-11-25%282%2943-28%285%2917-18-47%2862-43%2923-34-20-33%2861-47%2916-15-27%284%2942%2826%283%2913-12-14-32-24-55-45-40%2849%2929%286%2919-35%2846%2851%2958-34%2948%2832%2C45%2952%2959-39-22-37%2854-10%2944%2831%288%2957-39%2960-38-21-36%2853-9%2941%2850%2930%287%2956-38%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C33-45%2C49-50%2C52H%2C11%2C16%2C20-24H2%2C1-10H3%2Ft25-%2C26-%2C28-%2C30-%2C31-%2C33%2B%2C34-%2C35-%2C36-%2C37-%2C38-%2C39-%2C40%2B%2C41-%2C42-%2C43%2B%2C44-%2C45%3F%2C47%2B%2C48%3F%2Fm0%2Fs1,0.301029995663981
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.431363764158987
+InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,2.04139268515822
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,1.54406804435028
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.397940008672038
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,2.09691001300806
+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%29,1.19312459835446
+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%29,1.77815125038364
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,2.07918124604762
+InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,2.69897000433602
+InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,0.954242509439325
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,1.30102999566398
+InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,2.06069784035361
+InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,2.39794000867204
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,2.30621050816776
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.79934054945358
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,2.17609125905568
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,0.361727836017593
+InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,1.33243845991561
+InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,1.69897000433602
+InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,2.09691001300806
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,2.93651374247889
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,-0.602059991327962
+InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,0.0
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,2.69897000433602
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,1.0
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,2.39794000867204
+InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,2.69897000433602
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.903089986991944
+InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,0.301029995663981
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,3.17609125905568
+InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,-0.301029995663981
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,1.09691001300806
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,1.0899051114394
+InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,3.85751341477669
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,1.17609125905568
+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%29,1.79588001734408
+InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,0.477121254719662
+InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,1.23044892137827
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,-2.0
+InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,0.113943352306837
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.602059991327962
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.778151250383644
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,0.301029995663981
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,-0.568636235841013
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,-0.301029995663981
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.778151250383644
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,-0.602059991327962
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,2.69897000433602
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,1.60205999132796
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,1.69897000433602
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,2.95904139232109
+InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,0.397940008672038
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,0.8750612633917
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,0.707570176097936
+InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,1.79413935576777
+InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,1.69897000433602
+InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,1.77815125038364
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,2.0
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,1.39794000867204
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,3.32221929473392
+InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,0.672097857935718
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,2.33445375115093
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,3.64689362416774
+InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,1.0
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,2.43933269383026
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,2.0
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.698970004336019
+InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,1.47712125471966
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.698970004336019
+InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,2.69897000433602
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,3.55654370848351
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,2.06069784035361
+InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,1.44715803134222
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,2.69897000433602
+InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,1.07918124604762
+InChI%3D1S%2FC14H7ClF3NO5.Na%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%3B%2Fh1-6H%2C%28H%2C20%2C21%29%3B%2Fq%3B%2B1%2Fp-1,2.25527250510331
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,1.27300127206374
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,1.70969386972779
+InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,1.39794000867204
+InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,1.98227123303957
+InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.954242509439325
+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%2C1-3H3,1.17609125905568
+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%2C1-3H3,1.14612803567824
+InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,1.17609125905568
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,-0.602059991327962
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,-0.42021640338319
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,0.954242509439325
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,2.97634997900327
+InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,2.69897000433602
+InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,2.39794000867204
+InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,1.34242268082221
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,1.38021124171161
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,1.28891960566173
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,1.39794000867204
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.397940008672038
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,-2.0
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.8750612633917
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,1.45484486000851
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,1.39794000867204
+InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,2.09691001300806
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,-1.30102999566398
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,-0.903089986991944
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,-1.0
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,-0.602059991327962
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,2.11394335230684
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,1.17055505852121
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.301029995663981
+InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,1.70500795933334
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,2.0
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,1.93449845124357
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,2.0
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,1.27875360095283
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,-0.0969100130080564
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,0.230448921378274
+InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,0.954242509439325
+InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,1.22010808804006
+InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,1.07918124604762
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.574031267727719
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,-0.142667503568732
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,-0.346787486224656
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,1.77815125038364
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,-0.698970004336019
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,-1.60205999132796
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,2.25285303097989
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,2.67577834167409
+InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,-0.267606240177031
+InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,2.85733249643127
+InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,0.544068044350276
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,-0.154901959985743
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,2.15533603746506
+InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,1.39794000867204
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,2.39794000867204
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,2.0
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,1.8750612633917
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,1.38916608436453
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,1.13987908640124
+InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,2.0
+InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,1.17609125905568
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,1.14612803567824
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,-0.154901959985743
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0969100130080564
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,2.39445168082622
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,2.39794000867204
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,2.60205999132796
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,3.30102999566398
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,2.96378782734556
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,3.0
+InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,1.30102999566398
+InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,1.69897000433602
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,0.992995098431341
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,0.991226075692495
+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%29,1.69897000433602
+InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,2.17609125905568
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,1.47712125471966
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,1.41497334797082
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,1.39794000867204
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,3.03382569395331
+InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,1.0
+InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,1.39794000867204
+InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,2.8668778143375
+InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,2.06069784035361
+InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,0.845098040014257
+InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,1.0
+InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,1.69897000433602
+InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,1.90254677931399
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,2.09691001300806
+InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,2.65321251377534
+InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,1.65321251377534
+InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,0.698970004336019
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,1.49136169383427
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,-0.795880017344075
+InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,1.09691001300806
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,-0.0457574905606751
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,-1.0
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,-0.537602002101044
+InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,1.17609125905568
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0
+InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,1.0
+InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,0.778151250383644
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.795880017344075
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,2.53655844257153
+InChI%3D1S%2FCBrN%2Fc2-1-3,2.08635983067475
+InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,1.39794000867204
+InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,2.14612803567824
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,2.67209785793572
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.61066016308988
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.46389298898591
+InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,-0.698970004336019
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,1.00860017176192
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,1.0
+InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,1.07918124604762
+InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,0.488550716500444
+InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,1.44090908206522
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.66275783168157
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,1.17609125905568
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,3.30835094858673
+InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,0.795880017344075
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,-0.602059991327962
+InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,2.25527250510331
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,-0.602059991327962
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,0.698970004336019
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,-0.638272163982407
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,-0.602059991327962
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0969100130080564
+InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,1.86332286012046
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,3.17609125905568
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,2.09691001300806
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,2.14612803567824
+InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,1.17609125905568
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,1.47712125471966
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,0.176091259055681
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,0.230448921378274
+InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,0.397940008672038
+InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,2.09691001300806
+InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.301029995663981
+InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,3.19865708695442
+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%29,0.778151250383644
+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%29,0.795880017344075
+InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,1.55144999797288
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,1.69897000433602
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,3.07371835034612
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,1.44978684698577
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,1.69897000433602
+InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,0.176091259055681
+InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,1.39794000867204
+InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,2.16731733474818
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,2.10720996964787
+InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,1.85733249643127
+InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,3.30102999566398
+InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,1.09691001300806
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,3.07371835034612
+InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,0.0606978403536116
+InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,1.5956064348656
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,1.77232170672292
+InChI%3D1S%2FC42H70O35%2Fc43-1-8-29-15%2850%2922%2857%2936%2864-8%2972-30-9%282-44%2966-38%2824%2859%2917%2830%2952%2974-32-11%284-46%2968-40%2826%2861%2919%2832%2954%2976-34-13%286-48%2970-42%2828%2863%2921%2834%2956%2977-35-14%287-49%2969-41%2827%2862%2920%2835%2955%2975-33-12%285-47%2967-39%2825%2860%2918%2833%2953%2973-31-10%283-45%2965-37%2871-29%2923%2858%2916%2831%2951%2Fh8-63H%2C1-7H2,3.20411998265593
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,1.39794000867204
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,2.17609125905568
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,2.64933485871214
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,1.07918124604762
+InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,1.06069784035361
+InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,3.0
+InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,2.47712125471966
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,2.35218251811136
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,1.93951925261862
+InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,0.397940008672038
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,-0.522878745280338
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,2.17609125905568
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,1.17609125905568
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,1.06069784035361
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.737987326333431
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,1.07918124604762
+InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,0.176091259055681
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,3.07371835034612
+InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,1.60205999132796
+InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,1.17609125905568
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.113943352306837
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,2.21748394421391
+InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,1.47712125471966
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,-0.537602002101044
+InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,2.14612803567824
+InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,1.09691001300806
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,2.47712125471966
+InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,0.939519252618618
+InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,0.568201724066995
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,1.76715586608218
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,1.77815125038364
+InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,2.26481782300954
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,2.09691001300806
+InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,1.69897000433602
+InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,1.41497334797082
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,2.17609125905568
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,2.38021124171161
+InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,2.48995847942483
+InChI%3D1S%2FCClN%2Fc2-1-3,1.84509804001426
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,0.361727836017593
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,1.32221929473392
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,2.45484486000851
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,2.60205999132796
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,1.69897000433602
+InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,1.30102999566398
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.795880017344075
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.397940008672038
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,2.77305469336426
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,1.0
+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%2C1-2H3,0.0
+InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,2.69897000433602
+InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,1.93951925261862
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,0.903089986991944
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,0.89209460269048
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,0.845098040014257
+InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,1.17609125905568
+InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,1.79588001734408
+InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,1.09691001300806
+InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,0.602059991327962
+InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,1.60205999132796
+InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,1.47712125471966
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,-1.0
+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%29,1.30102999566398
+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%29,1.88081359228079
+InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,1.77815125038364
+InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,1.39794000867204
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.301029995663981
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,1.09691001300806
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,1.30102999566398
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,1.2380461031288
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,1.56655533088306
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,1.65321251377534
+InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,1.39794000867204
+InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,1.20139712432045
+InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,1.0
+InChI%3D1S%2FC18H16N2O8S2.2Na%2Fc1-10-7-14%2816%2828-2%299-17%2810%2930%2825%2C26%2927%2919-20-18-13-5-4-12%2829%2822%2C23%2924%298-11%2813%293-6-15%2818%2921%3B%3B%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2,3.57275546515422
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,-0.337242168318426
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.477121254719662
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,2.11394335230684
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.0
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,1.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,2.55630250076729
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,1.77815125038364
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,1.51851393987789
+InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,0.559906625036112
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.698970004336019
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.662757831681574
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.672097857935718
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.903089986991944
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.602059991327962
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,2.20411998265593
+InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,1.48144262850231
+InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,1.69897000433602
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,1.69897000433602
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.397940008672038
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,1.46834733041216
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,1.30102999566398
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,0.954242509439325
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,2.83632411570675
+InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,1.09691001300806
+InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,1.69897000433602
+InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,2.46538285144842
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,1.14612803567824
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,2.09691001300806
+InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,1.09691001300806
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,1.67209785793572
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,2.17609125905568
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,2.03342375548695
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,1.8750612633917
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,1.69897000433602
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,1.39794000867204
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,2.02118929906994
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,1.0
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,1.30102999566398
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,-0.443697499232713
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,0.352182518111362
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,0.41161970596323
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,2.0
+InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,1.64542226934909
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,1.12417805547468
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.361727836017593
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.332438459915605
+InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,0.698970004336019
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,3.16790781000148
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.707570176097936
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,0.0
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,0.397940008672038
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,0.301029995663981
+InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,1.21906033244886
+InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,1.66275783168157
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,2.09691001300806
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.69897000433602
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.72082058177034
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,2.0
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,1.69897000433602
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.778151250383644
+InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,0.698970004336019
+InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,-1.22184874961636
+InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,1.55630250076729
+InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,1.27875360095283
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,2.09691001300806
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.477121254719662
+InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,1.82607480270083
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,1.0
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,2.69897000433602
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,3.0
+InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.698970004336019
+InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,3.39794000867204
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.176091259055681
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,0.301029995663981
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,1.60205999132796
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,1.47712125471966
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.698970004336019
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,1.50514997831991
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,1.91381385238372
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,-1.30102999566398
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.301029995663981
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,-1.22184874961636
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,1.69897000433602
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,1.80617997398389
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,3.7160033436348
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_electronic_cpsa.csv b/cv/data/csv/LOAEL_electronic_cpsa.csv
index af8d39d..0343359 100644
--- a/cv/data/csv/LOAEL_electronic_cpsa.csv
+++ b/cv/data/csv/LOAEL_electronic_cpsa.csv
@@ -1,440 +1,445 @@
-SMILES,DPSA-1,FNSA-3,FPSA-3,PNSA-3,PPSA-3,RNCG,WPSA-1,bpol,TPSA,RPSA,apol,RNCS,RPCG,WPSA-3,RHSA,THSA,RPCS,FPSA-1,FNSA-1,PNSA-1,FNSA-2,PPSA-1,FPSA-2
-InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,101.299102783203,-0.0600036755204201,0.0381659343838692,-36.9931716918945,23.5298748016357,0.226395592093468,221.271636962891,23.5173110961914,43.796501159668,0.0710388123989105,45.0606880187988,0.580274045467377,0.0881587639451027,14.5065231323242,0.928961157798767,572.718566894531,1.93660056591034,0.58215457201004,0.417845398187637,257.608001708984,-0.676209092140198,358.907104492188,0.942114531993866
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,326.125946044922,-0.0109682083129883,0.0290371682494879,-6.01968050003052,15.9364652633667,0.360040009021759,240.100936889648,28.0105533599854,14.9618349075317,0.0272613354027271,37.989444732666,3.04336333274841,0.0509170144796371,8.7464075088501,0.972738683223724,533.868041992188,1.07006919384003,0.797110259532928,0.202889755368233,111.351951599121,-0.172009631991386,437.477905273438,0.675788879394531
-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,-205.878219604492,-0.076435424387455,0.0358079709112644,-47.9766731262207,22.4758014678955,0.277961194515228,132.376129150391,11.9388628005981,61.4144630432129,0.0978442281484604,42.3431358337402,4.4883828163147,0.225426197052002,14.107518196106,0.902155756950378,566.261413574219,5.13268947601318,0.335999578237534,0.664000391960144,416.777069091797,-0.89362221956253,210.898849487305,0.452193558216095
-InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,229.954513549805,-0.0646936595439911,0.0483688786625862,-48.0372924804688,35.9155731201172,0.116360925137997,361.053558349609,37.3585548400879,176.435211181641,0.237612038850784,61.9814453125,1.14658415317535,0.0887908041477203,26.6685638427734,0.762387931346893,566.099609375,0.463530272245407,0.654844284057617,0.345155745744705,256.290130615234,-1.11386811733246,486.244659423828,2.11327838897705
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,-119.973968505859,-0.09075578302145,0.0213978551328182,-46.600154876709,10.9871053695679,0.194431900978088,101.023124694824,17.6948623657227,73.9585723876953,0.144037470221519,37.9251365661621,4.73984336853027,0.188113421201706,5.6415228843689,0.85596251487732,439.509033203125,0.0,0.383172810077667,0.616827189922333,316.720794677734,-0.883908689022064,196.746826171875,0.549083709716797
-InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,167.719161987305,-0.0443661920726299,0.0353541895747185,-22.0866298675537,17.6002235412598,0.185512274503708,165.662658691406,20.344898223877,42.3231430053711,0.0850159898400307,29.3351020812988,2.42045783996582,0.123441681265831,8.76184272766113,0.914983987808228,455.502532958984,0.0,0.668451726436615,0.331548303365707,165.053253173828,-0.469114631414413,332.772430419922,0.94580626487732
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,-100.424072265625,-0.112725138664246,0.0416630655527115,-44.9496994018555,16.6133499145508,0.265203535556793,59.4804344177246,10.2732419967651,129.50032043457,0.324761748313904,24.8467578887939,4.56938123703003,0.227248057723045,6.62465476989746,0.675238251686096,269.254547119141,3.16596364974976,0.374077945947647,0.625922083854675,249.589477539062,-0.78631317615509,149.165405273438,0.469934552907944
-InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,32.8014106750488,-0.085065484046936,0.0292745139449835,-54.7374382019043,18.8373928070068,0.150472268462181,217.582901000977,29.7903118133545,138.110748291016,0.214632958173752,45.9476890563965,2.7982873916626,0.210989639163017,12.121374130249,0.785367071628571,505.363372802734,0.0,0.525487720966339,0.474512249231339,305.336364746094,-0.936263144016266,338.137756347656,1.03684318065643
-InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,-112.006225585938,-0.0729851350188255,0.018000029027462,-50.172492980957,12.3738384246826,0.146884515881538,197.784561157227,22.8424835205078,26.9987487792969,0.0392746552824974,47.0775146484375,0.0,0.229747280478477,8.5062026977539,0.960725367069244,660.435668945312,0.0,0.418533146381378,0.581466853618622,399.720306396484,-1.05486118793488,287.714080810547,0.759276986122131
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,174.261184692383,-0.0266735479235649,0.0340898372232914,-11.0827856063843,14.164234161377,0.475335121154785,122.521499633789,15.0344839096069,17.372106552124,0.041810404509306,26.4035167694092,8.25757312774658,0.102505601942539,5.88520002365112,0.958189606666565,398.125122070312,0.635061621665955,0.709701955318451,0.290298014879227,120.618026733398,-0.212931871414185,294.879211425781,0.520562171936035
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,505.742156982422,-0.0213876739144325,0.0284551680088043,-16.3609561920166,21.7673873901367,0.150228843092918,486.029693603516,47.289867401123,45.5523338317871,0.0595477633178234,70.7861328125,0.744432389736176,0.141805157065392,16.6514263153076,0.940452218055725,719.419006347656,0.401362270116806,0.830562829971313,0.169437170028687,129.61457824707,-0.351311028003693,635.356750488281,1.72208893299103
-InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,-45.7454986572266,-0.0750543028116226,0.023445250466466,-53.2802238464355,16.6435260772705,0.190919011831284,235.734069824219,26.2731056213379,59.2229957580566,0.0834257155656815,46.3048934936523,0.0326229408383369,0.211624026298523,11.815055847168,0.91657429933548,650.666015625,0.0,0.467779815196991,0.532220184803009,377.817230224609,-1.02015960216522,332.071746826172,0.896640360355377
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,-139.604873657227,-0.12243214994669,0.0490681864321232,-36.63818359375,14.6837997436523,0.342811048030853,23.887580871582,4.53962087631226,108.154846191406,0.361416131258011,13.664379119873,9.80192089080811,0.298995167016983,4.39417028427124,0.638583838939667,191.098114013672,0.0,0.266744375228882,0.733255624771118,219.428909301758,-0.776617050170898,79.8240432739258,0.282518416643143
-InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,203.415390014648,-0.0688554495573044,0.0449087135493755,-49.9992980957031,32.6104049682617,0.123650789260864,337.500915527344,37.2121391296387,104.897972106934,0.144457966089249,52.565860748291,2.6974184513092,0.101201929152012,23.6800060272217,0.855542004108429,621.250793457031,0.264522135257721,0.640064537525177,0.359935462474823,261.36669921875,-1.02574896812439,464.782073974609,1.82406461238861
-InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,282.662689208984,-0.0399688296020031,0.0393271893262863,-27.6104316711426,27.1671886444092,0.186584338545799,336.233276367188,31.4915542602539,95.853401184082,0.138757273554802,52.7684478759766,0.824304401874542,0.10095376521349,18.7670707702637,0.861242711544037,594.945739746094,1.76522195339203,0.70459109544754,0.29540890455246,204.068206787109,-0.475830107927322,486.730895996094,1.13492059707642
-InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,228.198852539062,-0.0331664048135281,0.0296996962279081,-22.2315330505371,19.907787322998,0.230430543422699,301.134063720703,28.6488971710205,24.6794033050537,0.0368182919919491,38.5751037597656,1.18123209476471,0.22258223593235,13.3442449569702,0.963181734085083,645.623352050781,0.637607395648956,0.670220732688904,0.329779267311096,221.051956176758,-0.441435813903809,449.250823974609,0.897143840789795
-InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,138.547637939453,-0.0632960349321365,0.0383137576282024,-58.816951751709,35.6025238037109,0.139476701617241,496.111480712891,27.0198974609375,177.232040405273,0.190728768706322,46.938102722168,0.40118595957756,0.194359228014946,33.0831451416016,0.809271216392517,752.003967285156,0.0,0.574549198150635,0.425450772047043,395.344177246094,-0.94677072763443,533.891784667969,1.27856469154358
-InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,83.5564193725586,-0.0872739851474762,0.035297691822052,-40.2601280212402,16.2830848693848,0.215743079781532,125.674827575684,20.4038982391357,176.168212890625,0.381889015436172,38.0381011962891,4.74325942993164,0.176460385322571,7.51150608062744,0.618110954761505,285.139129638672,0.532746315002441,0.590564787387848,0.409435212612152,188.875457763672,-0.628239452838898,272.431884765625,0.906165659427643
-InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,134.03010559082,-0.0744357258081436,0.0380445793271065,-37.1385955810547,18.9817771911621,0.179108411073685,157.904281616211,21.6141052246094,140.754898071289,0.282110631465912,38.5878944396973,5.15691328048706,0.160100445151329,9.4706745147705,0.717889368534088,358.180206298828,0.996918737888336,0.634316146373749,0.365683823823929,182.452499389648,-0.668913424015045,316.482604980469,1.16029906272888
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,69.9309005737305,-0.0387853011488914,0.0389783978462219,-14.0253849029541,14.0952119827271,0.236001685261726,78.0271301269531,14.7588634490967,1.94386041164398,0.00537548260763288,28.0411376953125,0.458754330873489,0.192812129855156,5.09705400466919,0.994624495506287,359.672149658203,1.34613728523254,0.596692204475403,0.403307795524597,145.842544555664,-0.350944668054581,215.773452758789,0.519221186637878
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,,,,,,,,19.9224491119385,,,14.2235507965088,,,,,,,,,,,,
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,40.7959022521973,-0.0574175044894218,0.0381497852504253,-38.451831817627,25.5484676361084,0.230252236127853,237.901519775391,19.0188980102539,86.9323883056641,0.129810199141502,44.261100769043,3.56718325614929,0.188046604394913,17.1095123291016,0.870189785957336,582.755981445312,2.22950720787048,0.530458867549896,0.469541132450104,314.446228027344,-0.75642329454422,355.242126464844,0.854560792446136
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,106.858924865723,-0.0375254675745964,0.0524942465126514,-15.7092046737671,21.9755516052246,0.412481009960175,109.991683959961,10.9320697784424,58.3113555908203,0.139291644096375,28.5899295806885,9.47982120513916,0.249726191163063,9.19957733154297,0.860708355903625,360.316467285156,8.82255458831787,0.627629995346069,0.372370004653931,155.88444519043,-0.324784398078918,262.743377685547,0.547424376010895
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,209.285949707031,-0.0474956519901752,0.0402119867503643,-21.3242340087891,18.0540714263916,0.28302600979805,147.769882202148,19.634105682373,96.8827667236328,0.215787827968597,32.0658950805664,9.25317859649658,0.246369287371635,8.10577869415283,0.784212172031403,352.089569091797,1.10796141624451,0.733072221279144,0.266927778720856,119.843193054199,-0.306908875703812,329.129150390625,0.842873573303223
-InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,299.117950439453,-0.0395430065691471,0.0392060615122318,-20.236400604248,20.0639667510986,0.248495995998383,207.485305786133,24.8245182037354,67.5729446411133,0.132041126489639,35.2774810791016,6.42581081390381,0.163386583328247,10.2678709030151,0.867958843708038,444.183837890625,3.78071022033691,0.792246222496033,0.20775380730629,106.319412231445,-0.280371755361557,405.437347412109,1.06916677951813
-InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,248.509872436523,-0.0386886075139046,0.0379473157227039,-21.230396270752,20.8236141204834,0.274993181228638,218.748596191406,21.9141044616699,82.3263473510742,0.150025054812431,34.9658966064453,6.36700439453125,0.239376842975616,11.4269704818726,0.849974930286407,466.424285888672,1.26471722126007,0.7264324426651,0.273567587137222,150.120376586914,-0.323731333017349,398.630249023438,0.859637498855591
-InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,377.28662109375,-0.0307593531906605,0.0343020781874657,-22.4877891540527,25.0778312683105,0.183012127876282,405.159515380859,35.463794708252,73.0331344604492,0.099896527826786,61.9962043762207,3.67965626716614,0.133283674716949,18.3340969085693,0.900103449821472,658.0546875,0.0502991005778313,0.758031010627747,0.241969019174576,176.900604248047,-0.460587412118912,554.187194824219,1.44291007518768
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,117.166534423828,-0.0722132548689842,0.0717761367559433,-24.1403923034668,23.9942665100098,0.339764535427094,75.4599151611328,7.42565584182739,91.2339935302734,0.272916167974472,18.8963432312012,10.4308443069458,0.206305131316185,8.02111721038818,0.727083802223206,243.059097290039,4.34026145935059,0.675245225429535,0.324754774570465,108.563278198242,-0.342942595481873,225.72981262207,0.713062167167664
-InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,184.57926940918,-0.0466671474277973,0.0351204536855221,-30.0436992645264,22.6100883483887,0.18159806728363,266.645660400391,27.1381397247314,60.5510902404785,0.0940545499324799,45.0598602294922,0.09309072047472,0.108415745198727,14.5560789108276,0.905945420265198,583.23583984375,0.0,0.643354296684265,0.356645673513412,229.603820800781,-0.624355554580688,414.18310546875,1.12627696990967
-InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,-38.3893966674805,-0.0869829431176186,0.0348901376128197,-52.9646072387695,21.2448844909668,0.184472918510437,173.696670532227,18.31907081604,65.8461608886719,0.108138114213943,35.7209281921387,7.07131767272949,0.276807904243469,12.9361791610718,0.891861855983734,543.061828613281,0.0,0.468476861715317,0.531523168087006,323.648681640625,-0.8001389503479,285.259307861328,0.705230951309204
-InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,83.1868743896484,-0.0748256072402,0.0612394325435162,-36.0445671081543,29.4999122619629,0.20137482881546,136.060516357422,19.9840698242188,105.456237792969,0.218918606638908,29.05592918396,4.76572370529175,0.182601541280746,14.2105312347412,0.78108137845993,376.258117675781,1.40118765830994,0.586344599723816,0.413655400276184,199.263732910156,-0.667186141014099,282.450622558594,0.94571715593338
-InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,-55.3406105041504,-0.092908687889576,0.0414018705487251,-63.2910270690918,28.2036800384521,0.174460753798485,213.179168701172,19.0696907043457,162.120559692383,0.237986475229263,51.1323089599609,5.85282754898071,0.136614233255386,19.2128429412842,0.762013494968414,519.096984863281,0.56281965970993,0.459381103515625,0.540618896484375,368.279083251953,-1.16658782958984,312.9384765625,0.991286873817444
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,130.48893737793,-0.0875906199216843,0.0808478891849518,-29.627010345459,27.346321105957,0.304285764694214,79.2730865478516,8.10603523254395,132.835327148438,0.392720341682434,16.2359657287598,8.13710498809814,0.194468319416046,9.24973106384277,0.607279658317566,205.408752441406,5.63136720657349,0.692891657352448,0.30710831284523,103.877571105957,-0.346654564142227,234.366516113281,0.782115161418915
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,-33.113956451416,-0.0772407576441765,0.0495913922786713,-26.7389583587646,17.1673889160156,0.492988258600235,54.1875495910645,6.72203493118286,80.6161804199219,0.232875734567642,17.3999652862549,18.4763050079346,0.297909945249557,5.94295215606689,0.767124235630035,265.560638427734,12.8512382507324,0.452171891927719,0.547828078269958,189.645385742188,-0.400487750768661,156.53141784668,0.330558657646179
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,52.6494026184082,-0.0810635760426521,0.0406625755131245,-24.3380088806152,12.2082710266113,0.459915101528168,52.9736633300781,7.51724195480347,103.126564025879,0.343487769365311,12.6447582244873,13.55628490448,0.400638192892075,3.66533327102661,0.656512200832367,197.107025146484,1.7387353181839,0.587680757045746,0.412319272756577,123.792091369629,-0.29401433467865,176.441497802734,0.419060111045837
-InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,200.333770751953,-0.0407148823142052,0.0559565164148808,-40.1147689819336,55.1317520141602,0.146949306130409,584.059753417969,26.7457256317139,131.030792236328,0.132991001009941,56.1302757263184,2.52352452278137,0.171961560845375,54.3191452026367,0.867008984088898,854.229858398438,1.18975102901459,0.601665377616882,0.398334622383118,392.463439941406,-0.840014636516571,592.797180175781,1.26880180835724
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,24.9094104766846,-0.063541404902935,0.0252638272941113,-60.184398651123,23.9290943145752,0.122467845678329,460.360504150391,29.3471050262451,67.0608749389648,0.0708014443516731,54.006893157959,1.27302694320679,0.16260176897049,22.6648788452148,0.929198563098907,880.107360839844,0.0,0.513149440288544,0.486850589513779,461.12939453125,-1.24775552749634,486.038818359375,1.31515717506409
-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%2C1-4H3,336.811279296875,-0.0415208823978901,0.0306739639490843,-26.4880771636963,19.5683307647705,0.166259571909904,310.921203613281,36.6909332275391,84.8704986572266,0.133037135004997,44.5110664367676,0.677088379859924,0.140999615192413,12.4835367202759,0.866962850093842,553.075439453125,0.0,0.76398104429245,0.236018940806389,150.567321777344,-0.460902571678162,487.378601074219,1.49191761016846
-InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,,,,,,,,37.1115188598633,,,62.8204803466797,,,,,,,,,,,,
-InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,250.073699951172,-0.0607864670455456,0.0393482334911823,-45.3690071105957,29.3682193756104,0.123610183596611,371.855133056641,37.1105194091797,101.846206665039,0.136455953121185,50.9474792480469,1.4116313457489,0.10874131321907,21.9194679260254,0.863544046878815,644.520690917969,0.0205186065286398,0.667527318000793,0.332472681999207,248.146606445312,-0.899794280529022,498.220306396484,1.80657637119293
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,41.9635620117188,-0.0537291280925274,0.0254356861114502,-26.2298736572266,12.4173765182495,0.27266526222229,129.406402587891,18.6628971099854,34.0145797729492,0.0696752816438675,32.7771034240723,8.91444683074951,0.223621264100075,6.06200408935547,0.930324733257294,454.172607421875,0.295368671417236,0.542978942394257,0.457021027803421,223.11181640625,-0.466009557247162,265.075378417969,0.553658068180084
-InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,-39.5030326843262,-0.100807920098305,0.0279010180383921,-38.8473205566406,10.7519302368164,0.276756376028061,66.6396408081055,13.1328630447388,102.553977966309,0.2661252617836,26.4271373748779,3.21573662757874,0.235899418592453,4.14336156845093,0.7338747382164,282.805816650391,1.29085695743561,0.448745250701904,0.551254749298096,212.431411743164,-0.667112529277802,172.928375244141,0.543058514595032
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,139.310104370117,-0.0675428509712219,0.0456434115767479,-26.3033905029297,17.7750358581543,0.315897226333618,102.95484161377,18.1076908111572,70.6454086303711,0.18140597641468,24.9343090057373,10.6067485809326,0.168025285005569,6.92217874526978,0.818594038486481,318.787231445312,4.51623201370239,0.678862869739532,0.321137100458145,125.06127166748,-0.400949448347092,264.371368408203,0.847580969333649
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,118.700561523438,-0.0242365729063749,0.0415392965078354,-10.1660985946655,17.4237747192383,0.323671162128448,112.864974975586,12.6852769851685,8.98299121856689,0.0214159768074751,29.554723739624,2.90753531455994,0.16748870909214,7.3084511756897,0.978584051132202,410.469818115234,2.13048624992371,0.641494512557983,0.358505457639694,150.376129150391,-0.286626070737839,269.076690673828,0.512876570224762
-InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,42.4965133666992,-0.07578095048666,0.0338011644780636,-39.432056427002,17.5881862640381,0.2040825933218,146.4345703125,24.5631046295166,92.3169174194336,0.177415654063225,41.876895904541,2.05165028572083,0.28351229429245,9.15188217163086,0.822584331035614,428.025665283203,0.0,0.54083514213562,0.45916485786438,238.923034667969,-0.854401767253876,281.419555664062,1.0063716173172
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,36.9705238342285,-0.0665344670414925,0.0255507491528988,-65.0426025390625,24.9778385162354,0.122495017945766,495.899719238281,29.3471050262451,88.7589569091797,0.0907948017120361,54.006893157959,2.12799668312073,0.162629261612892,24.4177761077881,0.909205198287964,888.818603515625,0.0,0.518909275531769,0.481090754270554,470.303527832031,-1.23272001743317,507.274047851562,1.3296240568161
-InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,212.803298950195,-0.0460695177316666,0.0342952199280262,-26.9322681427002,20.0490055084229,0.21163721382618,233.081390380859,27.635347366333,65.7384262084961,0.112450145184994,46.3866539001465,5.15324544906616,0.139324873685837,11.7206611633301,0.887549877166748,518.862182617188,0.0,0.682007431983948,0.317992568016052,185.898651123047,-0.523530066013336,398.701934814453,1.12282931804657
-InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,459.871795654297,-0.0137430876493454,0.0282619092613459,-8.67700672149658,17.8437919616699,0.273504912853241,344.490783691406,39.9718322753906,14.0159702301025,0.022199209779501,59.1061706542969,2.38346743583679,0.0502289459109306,11.2660789489746,0.977800786495209,617.356506347656,0.0,0.864184200763702,0.135815784335136,85.7503433227539,-0.184801682829857,545.622131347656,1.17587733268738
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,149.427139282227,-0.05902935937047,0.0326673164963722,-29.1037559509277,16.1062488555908,0.154014647006989,158.380218505859,23.6245193481445,78.2845611572266,0.15877977013588,35.9554824829102,0.571549355983734,0.0970291495323181,7.94100284576416,0.841220200061798,414.754089355469,0.0366172306239605,0.65153694152832,0.34846305847168,171.805755615234,-0.612866699695587,321.232879638672,1.14590430259705
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,301.458099365234,-0.0188387855887413,0.0236366335302591,-10.0263423919678,12.5798444747925,0.313799649477005,221.848785400391,33.2229347229004,11.6464242935181,0.0218828022480011,40.6830673217773,2.46651744842529,0.213161021471024,6.69522094726562,0.978117167949677,520.571716308594,0.187882915139198,0.783209145069122,0.216790840029716,115.380012512207,-0.222195163369179,416.838104248047,0.802733600139618
-InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,269.373413085938,-0.0298186745494604,0.0352701842784882,-32.493034362793,38.4334754943848,0.159692153334618,740.475769042969,33.8457946777344,115.716156005859,0.10619205981493,61.1942024230957,4.270432472229,0.14474929869175,41.8804740905762,0.89380794763565,973.971252441406,0.0273130219429731,0.623601198196411,0.376398772001266,410.157012939453,-0.644742786884308,679.530395507812,1.06818199157715
-InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,215.753845214844,-0.0530895479023457,0.0523088127374649,-38.6046333312988,38.0369148254395,0.159031242132187,342.8251953125,23.9633121490479,177.234954833984,0.243735611438751,44.236686706543,3.84061670303345,0.141142174601555,27.6589488983154,0.756264388561249,549.925720214844,0.719074428081512,0.648353636264801,0.351646393537521,255.703430175781,-0.719565212726593,471.457275390625,1.32670986652374
-InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,367.549987792969,-0.0625343695282936,0.0433384142816067,-38.4919548034668,26.676212310791,0.146346852183342,302.559814453125,41.9590377807617,159.961395263672,0.259874701499939,59.1629638671875,3.47177076339722,0.0988014787435532,16.4200820922852,0.740125298500061,455.571350097656,0.444325804710388,0.798562526702881,0.20143748819828,123.991371154785,-0.533222794532776,491.541381835938,2.1138653755188
-InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,199.427230834961,-0.0592856518924236,0.0383993946015835,-32.2363204956055,20.8795051574707,0.206955119967461,202.048538208008,30.8576908111572,109.159637451172,0.200754940509796,36.96630859375,4.09032964706421,0.162674844264984,11.353141784668,0.799245059490204,434.586059570312,1.18688976764679,0.68338280916214,0.31661719083786,172.159240722656,-0.543081879615784,371.586456298828,1.17218160629272
-InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,-246.837173461914,-0.12549002468586,0.051282737404108,-134.579818725586,54.9973678588867,0.0622641332447529,442.699401855469,54.0569686889648,351.952423095703,0.328180849552155,103.355033874512,1.48595154285431,0.0515727698802948,58.981071472168,0.671819150447845,720.48193359375,0.0311079621315002,0.384917348623276,0.615082621574402,659.635803222656,-3.54348993301392,412.798583984375,2.21750807762146
-InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,474.798828125,-0.0309243574738503,0.0412810333073139,-27.3802013397217,36.5499267578125,0.191387161612511,602.15185546875,35.2285194396973,102.316963195801,0.115561105310917,40.8734817504883,3.33569931983948,0.173730850219727,32.3610382080078,0.884438872337341,783.075744628906,4.46625232696533,0.768128931522369,0.231871068477631,205.296966552734,-0.398768216371536,680.095764160156,1.32101607322693
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,130.695159912109,-0.044056124985218,0.0313667505979538,-22.9727039337158,16.355936050415,0.245303764939308,170.025741577148,27.0801391601562,79.6684036254883,0.152784839272499,32.9798583984375,8.36220932006836,0.20958337187767,8.52866840362549,0.847215175628662,441.773406982422,1.06116938591003,0.625320971012115,0.374679058790207,195.373321533203,-0.497481375932693,326.068481445312,0.83027195930481
-InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,116.667869567871,-0.0748265385627747,0.0457745790481567,-34.5983200073242,21.1652641296387,0.227257460355759,133.870254516602,19.1368980407715,82.1891479492188,0.177752241492271,33.1451034545898,4.29743099212646,0.12090639770031,9.78640270233154,0.822247743606567,380.191192626953,0.36375880241394,0.626160085201263,0.373839944601059,172.856231689453,-0.648798227310181,289.524108886719,1.08669912815094
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,47.6976547241211,-0.0460778474807739,0.0445313043892384,-17.6265888214111,17.0349750518799,0.370110929012299,82.2912826538086,12.8724489212036,7.42201280593872,0.0194019600749016,23.8875503540039,2.74696803092957,0.180335879325867,6.51654815673828,0.980598032474518,375.117309570312,3.8417911529541,0.56234347820282,0.43765652179718,167.420837402344,-0.315234631299973,215.118499755859,0.405043959617615
-InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,-192.482894897461,-0.108648732304573,0.0446232184767723,-54.9349746704102,22.5623912811279,0.170144110918045,79.1642074584961,17.2892417907715,86.2587203979492,0.17059987783432,38.2267570495605,1.85583066940308,0.193659320473671,11.4079971313477,0.82940012216568,419.361297607422,10.8311195373535,0.309656590223312,0.69034343957901,349.051452636719,-1.08659851551056,156.568572998047,0.487398535013199
-InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,105.000953674316,-0.0789917185902596,0.0441001355648041,-56.7121887207031,31.6617412567139,0.138440653681755,295.419647216797,35.5637245178223,239.574127197266,0.333691447973251,54.0342750549316,4.38420724868774,0.108842618763447,22.7315807342529,0.666308581829071,478.376953125,0.0,0.573125422000885,0.426874577999115,306.475067138672,-1.1567964553833,411.476013183594,1.55312466621399
-InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,405.835571289062,-0.0407614447176456,0.035706777125597,-26.0327472686768,22.8045291900635,0.131339818239212,333.539672851562,47.5517959594727,95.6630172729492,0.149786829948425,57.150203704834,1.66074156761169,0.122472636401653,14.5643644332886,0.850213170051575,542.998046875,0.809617400169373,0.817723751068115,0.182276248931885,116.412750244141,-0.43827760219574,522.248291015625,1.96619141101837
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,206.121566772461,-0.0495177023112774,0.0400404147803783,-24.2280292510986,19.5909805297852,0.286701619625092,170.123138427734,20.8208980560303,90.944221496582,0.185873508453369,28.3591022491455,8.05879306793213,0.268463432788849,9.58547878265381,0.814126491546631,398.3359375,2.21201705932617,0.71063756942749,0.28936243057251,141.579299926758,-0.327127754688263,347.700866699219,0.80338442325592
-InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,217.178466796875,-0.0499778240919113,0.0393617525696754,-24.9901008605957,19.6818103790283,0.236302256584167,179.30908203125,26.4425182342529,81.9524307250977,0.163897067308426,37.8394813537598,6.04319858551025,0.179376974701881,9.84137344360352,0.836102962493896,418.071350097656,1.04361534118652,0.717168152332306,0.282831847667694,141.422653198242,-0.449534118175507,358.601104736328,1.13987004756927
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,,,,,,,,6.74399995803833,,,5.45599985122681,,,,,,,,,,,,
-InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,188.421890258789,-0.0507456436753273,0.0545838922262192,-24.8646678924561,26.7453556060791,0.212946712970734,166.205337524414,17.7181053161621,63.4405364990234,0.129474118351936,34.8618965148926,4.50315141677856,0.127654105424881,13.1048564910889,0.870525896549225,426.545715332031,4.84875679016113,0.692272663116455,0.307727366685867,150.782180786133,-0.453225612640381,339.204071044922,1.01958978176117
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,309.542724609375,-0.0526826791465282,0.0389571078121662,-35.3803749084473,26.1626205444336,0.206955119967461,329.447082519531,30.8576908111572,118.016563415527,0.175731018185616,36.96630859375,5.92331647872925,0.162674844264984,17.5701637268066,0.824268996715546,553.558471679688,1.18688976764679,0.730460286140442,0.26953974366188,181.016159057617,-0.462331682443619,490.558868408203,1.25293183326721
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,209.09391784668,-0.0485332533717155,0.0509858876466751,-17.5937252044678,18.4828262329102,0.327276051044464,103.605445861816,15.1972770690918,50.7307891845703,0.139943659305573,24.1187229156494,6.18877935409546,0.116597458720207,6.70018434524536,0.860056340694427,311.777862548828,2.80893898010254,0.788398504257202,0.211601495742798,76.7073745727539,-0.225364789366722,285.801300048828,0.839678645133972
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,125.684829711914,-0.120624482631683,0.0855411812663078,-39.4959678649902,28.0086727142334,0.334810435771942,74.1813430786133,8.74565601348877,195.067825317383,0.595755875110626,13.0203437805176,15.5134792327881,0.179192587733269,9.17085456848145,0.404244095087051,132.361282348633,4.28916358947754,0.691926777362823,0.308073222637177,100.872138977051,-0.361618757247925,226.55696105957,0.812189042568207
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,-13.6646194458008,-0.0405026003718376,0.0304615795612335,-17.9113082885742,13.4709072113037,0.204338550567627,94.7605590820312,10.2588634490967,0.0,0.0,29.3011379241943,14.5371370315552,0.114716917276382,5.95718765258789,1.0,442.226165771484,0.58444619178772,0.484550178050995,0.515449821949005,227.945388793945,-0.328900694847107,214.280776977539,0.3091841340065
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,102.915336608887,-0.0218659825623035,0.0305160600692034,-7.73711395263672,10.7978792190552,0.419594079256058,80.810173034668,18.3120708465576,7.39256000518799,0.0208922326564789,23.4679298400879,3.0277259349823,0.146410778164864,3.82074904441833,0.979107797145844,346.449951171875,0.497277528047562,0.645425319671631,0.354574650526047,125.463592529297,-0.239278852939606,228.378921508789,0.435554623603821
-InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,-16.6054363250732,-0.0651929527521133,0.031427588313818,-66.6896209716797,32.1490898132324,0.121905036270618,514.727783203125,34.9157600402832,135.461669921875,0.132421597838402,66.5182418823242,1.72197163105011,0.137503206729889,32.8871536254883,0.867578387260437,887.495910644531,0.618373572826385,0.491883605718613,0.508116364479065,519.781494140625,-1.29283833503723,503.176055908203,1.25153601169586
-InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,467.347717285156,-0.0341440364718437,0.0260527487844229,-24.3820686340332,18.6041259765625,0.160772353410721,421.830749511719,51.6626930236816,88.9371490478516,0.124545335769653,69.9333038330078,0.0274716839194298,0.13330814242363,13.2851047515869,0.875454664230347,625.157409667969,0.448582649230957,0.827230989933014,0.172769024968147,123.373420715332,-0.338853895664215,590.721130371094,1.62245762348175
-InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,97.490379333496,-0.0962453559041023,0.0474328361451626,-38.9031715393066,19.1727447509766,0.274479508399963,101.395378112793,12.7768630981445,147.697219848633,0.365398794412613,24.9851379394531,13.7967672348022,0.198022246360779,7.74978256225586,0.634601235389709,256.511077880859,1.40742230415344,0.620594263076782,0.37940576672554,153.358963012695,-0.48009666800499,250.849334716797,0.78529441356659
-InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,-53.3097763061523,-0.092120110988617,0.0496852286159992,-42.1508560180664,22.7341766357422,0.270457625389099,92.4861297607422,8.58403491973877,133.63981628418,0.29206794500351,27.9979648590088,7.04762840270996,0.243359208106995,10.4023427963257,0.70793205499649,323.924285888672,5.40324306488037,0.441746115684509,0.558253884315491,255.436935424805,-0.67615419626236,202.127151489258,0.535040557384491
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,22.3436126708984,-0.0665799155831337,0.027229780331254,-31.1180763244629,12.7266368865967,0.242245644330978,114.44319152832,22.093656539917,29.3528003692627,0.0628029480576515,34.8903427124023,3.51153016090393,0.231343492865562,5.948166847229,0.937197029590607,438.026550292969,0.254886478185654,0.523903071880341,0.476096928119659,222.517868041992,-0.612238049507141,244.861480712891,0.673714518547058
-InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,-48.844310760498,-0.0484678819775581,0.0239932052791119,-32.2221069335938,15.9510087966919,0.145919770002365,204.752365112305,28.9706916809082,13.1769847869873,0.0198205709457397,40.7893104553223,0.614569962024689,0.280433714389801,10.6044473648071,0.98017942905426,651.636596679688,3.69527077674866,0.463264644145966,0.536735355854034,356.828948974609,-0.713311314582825,307.984619140625,0.615670144557953
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,52.3995742797852,-0.024473050609231,0.0351202450692654,-9.53142642974854,13.6781482696533,0.0995416045188904,86.0458984375,10.9320697784424,0.0,0.0,27.7879295349121,1.34609317779541,0.100572310388088,5.32717657089233,1.0,389.466217041016,1.41056478023529,0.567270994186401,0.432728976011276,168.533325195312,-0.268321514129639,220.932891845703,0.351746767759323
-InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,-210.410919189453,-0.0856339484453201,0.0265708584338427,-50.377140045166,15.6312294006348,0.19281043112278,111.148681640625,14.7152423858643,75.2333526611328,0.127885967493057,38.3447570800781,5.97972297668457,0.184768676757812,9.19561290740967,0.872114062309265,513.051330566406,2.40855479240417,0.32116574048996,0.67883425951004,399.347808837891,-0.766506493091583,188.936889648438,0.362644672393799
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,113.849029541016,-0.0819663405418396,0.09063059091568,-26.1098384857178,28.8697776794434,0.288775503635406,68.8678894042969,7.21924209594727,85.9421920776367,0.269797414541245,11.9207582473755,16.4829616546631,0.196890890598297,9.1962776184082,0.730202555656433,232.601226806641,8.46734428405762,0.678702533245087,0.321297466754913,102.347198486328,-0.309116214513779,216.196228027344,0.652971088886261
-InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,-131.077117919922,-0.09565931558609,0.0426672697067261,-37.3630523681641,16.6651782989502,0.46854367852211,50.6798095703125,4.53962087631226,69.0100173950195,0.17668391764164,19.9023780822754,13.4903717041016,0.286295801401138,6.50916147232056,0.823316097259521,321.574554443359,11.5142116546631,0.332203924655914,0.667796075344086,260.830841064453,-0.508379399776459,129.75373840332,0.252900004386902
-InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,352.289093017578,-0.0225340723991394,0.028291204944253,-20.0429172515869,25.163595199585,0.179410561919212,552.231811523438,33.6617622375488,44.2910652160645,0.0497960485517979,50.4982376098633,0.0,0.198905199766159,22.3817443847656,0.950203955173492,845.158386230469,3.25275611877441,0.69803774356842,0.30196225643158,268.580169677734,-0.43839767575264,620.869262695312,1.01343166828156
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,315.364929199219,-0.0287180915474892,0.0362401753664017,-25.3994750976562,32.052318572998,0.239826425909996,530.579406738281,28.3665542602539,9.33277988433838,0.0105521725490689,50.4314460754395,1.05864751338959,0.0527256280183792,28.3484020233154,0.989447832107544,875.108825683594,0.358160376548767,0.678284764289856,0.321715235710144,284.538330078125,-0.461253821849823,599.903259277344,0.972479462623596
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,-86.181510925293,-0.0620265901088715,0.0192850716412067,-24.4829006195068,7.61213064193726,0.194819450378418,60.8918228149414,9.0712423324585,0.0,0.0,21.7287578582764,8.66079711914062,0.202244848012924,3.00463151931763,1.0,394.716217041016,0.604231178760529,0.390831053256989,0.609168946743011,240.448867797852,-0.396213889122009,154.267349243164,0.254203170537949
-InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,-48.1515998840332,-0.0659401565790176,0.0376331619918346,-48.9774551391602,27.9522609710693,0.200257673859596,257.960876464844,16.4908638000488,83.9859466552734,0.113073386251926,34.9871368408203,2.00749516487122,0.250377357006073,20.7617111206055,0.886926591396332,658.770141601562,1.13386034965515,0.467585861682892,0.532414138317108,395.453857421875,-0.749995470046997,347.30224609375,0.658673882484436
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,162.876815795898,-0.0573295541107655,0.0376464538276196,-27.4922161102295,18.053243637085,0.230232909321785,154.036209106445,16.6800708770752,88.4561996459961,0.184457823634148,27.4759292602539,2.07849669456482,0.214623674750328,8.65737915039062,0.815542161464691,391.0908203125,0.283484250307083,0.669823586940765,0.330176383256912,158.335098266602,-0.451899617910385,321.2119140625,0.916761636734009
-InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,172.483489990234,-0.0454215109348297,0.0228746496140957,-36.7891426086426,18.5273170471191,0.166620895266533,397.860778808594,34.1001739501953,101.316101074219,0.12508936226368,54.4178237915039,0.170826256275177,0.148996785283089,15.0061950683594,0.874910652637482,708.633666992188,0.477946281433105,0.606477916240692,0.39352211356163,318.733123779297,-0.705176413059235,491.216613769531,1.08678495883942
-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%2C1-2H3,298.265411376953,-0.038994736969471,0.030120175331831,-26.97633934021,20.8369674682617,0.18797579407692,342.458892822266,29.7985534667969,77.385383605957,0.11186183989048,46.0374450683594,3.16917562484741,0.177267998456955,14.4148969650269,0.888138175010681,614.408935546875,0.735878825187683,0.715573728084564,0.284426242113113,196.764465332031,-0.47173810005188,495.029876708984,1.1868222951889
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,172.754638671875,-0.0155078442767262,0.0305081643164158,-5.49893808364868,10.8179121017456,0.127306953072548,93.4958953857422,13.118483543396,0.0,0.0,23.841516494751,1.74958717823029,0.127917096018791,3.83593153953552,1.0,354.590759277344,1.72617089748383,0.743597209453583,0.256402790546417,90.9180526733398,-0.124350547790527,263.672698974609,0.360630720853806
-InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,269.875549316406,-0.043093603104353,0.032506886869669,-34.9868698120117,26.391716003418,0.171221300959587,439.128570556641,33.0725173950195,76.3054504394531,0.0939860269427299,51.893482208252,1.40434217453003,0.128920406103134,21.4269275665283,0.90601396560669,735.575317382812,0.291914850473404,0.666203916072845,0.333796083927155,271.002624511719,-0.626928746700287,540.878173828125,1.25125014781952
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-247.17268371582,-0.12006713449955,0.0293107107281685,-45.800163269043,11.1807069778442,0.362385421991348,25.611234664917,3.19320702552795,57.0122413635254,0.149460092186928,22.9287929534912,10.0623168945312,0.221260190010071,4.26493215560913,0.850539922714233,324.4423828125,6.47083139419556,0.176012992858887,0.823987007141113,314.313659667969,-0.809848010540009,67.1409759521484,0.172992751002312
-InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,235.128463745117,-0.0359577760100365,0.0292724315077066,-27.2447910308838,22.1793823242188,0.164218008518219,376.122955322266,32.0377616882324,32.4495506286621,0.0428270362317562,57.6602401733398,1.590092420578,0.201191753149033,16.805061340332,0.957172989845276,725.238891601562,1.66405594348907,0.655161738395691,0.344838291406631,261.279998779297,-0.560339868068695,496.408447265625,1.06459522247314
-InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,260.053558349609,-0.0260550379753113,0.0300745666027069,-15.0731754302979,17.3985252380371,0.242067709565163,242.560775756836,27.8113460540771,31.5481510162354,0.0545331835746765,46.626651763916,0.372265934944153,0.168674886226654,10.0652713775635,0.945466816425323,546.964782714844,0.0954827591776848,0.724760353565216,0.275239616632462,159.229675292969,-0.378339350223541,419.283233642578,0.99624240398407
-InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,250.343383789062,-0.057621244341135,0.0396270528435707,-38.7254753112793,26.6321277618408,0.186276659369469,309.962677001953,33.1565551757812,85.8995666503906,0.127813547849655,58.1174468994141,4.50920534133911,0.111945398151875,17.8986377716064,0.872186481952667,586.169799804688,0.211231902241707,0.686248183250427,0.313751816749573,210.862991333008,-0.636679828166962,461.206390380859,1.3925666809082
-InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,199.480773925781,-0.0455191656947136,0.0292291659861803,-24.9011173248291,15.9897232055664,0.264784634113312,204.192794799805,29.3245544433594,38.7882118225098,0.0709047392010689,45.9534454345703,2.51861572265625,0.158021047711372,8.74712753295898,0.929095268249512,508.258636474609,0.0,0.682325124740601,0.317674875259399,173.78303527832,-0.458597868680954,373.263824462891,0.985009789466858
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,-85.9014739990234,-0.0849924013018608,0.024894542992115,-40.0711822509766,11.7369756698608,0.195450514554977,90.8910446166992,25.2584495544434,77.3136215209961,0.163984954357147,29.0055503845215,4.18578910827637,0.310289740562439,5.53360557556152,0.836015045642853,394.154174804688,1.01420485973358,0.408899962902069,0.591100037097931,278.684631347656,-0.867031872272491,192.783157348633,0.599778831005096
-InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,-311.897338867188,-0.0643406510353088,0.0192746259272099,-63.5689659118652,19.0434513092041,0.149161353707314,333.999969482422,27.170726776123,152.927505493164,0.154783949255943,59.1452751159668,1.97954297065735,0.129923895001411,18.8150501251221,0.845216035842896,835.078796386719,0.539342939853668,0.342158228158951,0.657841801643372,649.951843261719,-1.35353791713715,338.054473876953,0.704005300998688
-InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,40.7674674987793,-0.0730293318629265,0.0365500040352345,-46.3478469848633,23.1963520050049,0.185599327087402,214.324890136719,22.2476902008057,129.788131713867,0.204504430294037,41.6143074035645,4.96323299407959,0.163991138339043,14.7214946746826,0.795495569705963,504.85888671875,1.23259472846985,0.532118201255798,0.467881768941879,296.939758300781,-0.845189988613129,337.707244873047,0.9612278342247
-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%2C1-5H3,462.981536865234,-0.0174515694379807,0.0300558898597956,-14.3514375686646,24.7166996002197,0.201694160699844,528.504577636719,37.6853485107422,38.6055908203125,0.0469449982047081,46.2586517333984,1.55088555812836,0.195726349949837,20.3259754180908,0.953055024147034,783.752380371094,1.32262086868286,0.781496345996857,0.218503639101982,179.688201904297,-0.334121316671371,642.669738769531,1.19501256942749
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,135.440856933594,-0.0222394242882729,0.0263238102197647,-11.0270843505859,13.0522661209106,0.420945674180984,156.504302978516,24.6541042327881,8.34430694580078,0.0168287996202707,37.8338966369629,3.51250004768372,0.125902980566025,6.4717698097229,0.983171224594116,487.490661621094,0.110972538590431,0.636578559875488,0.363421440124512,180.197052001953,-0.294584482908249,315.637908935547,0.51600193977356
-InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,,,,,,,,19.7276916503906,,,35.3923072814941,,,,,,,,,,,,
-InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,266.201354980469,-0.0564371533691883,0.0360098890960217,-36.8848419189453,23.5344791412354,0.157860830426216,300.556457519531,35.2959671020508,154.408538818359,0.236259073019028,55.7060317993164,3.35828590393066,0.129117384552956,15.3811006546021,0.763740956783295,499.1474609375,0.389814496040344,0.703656077384949,0.296343892812729,193.677322387695,-0.621438980102539,459.878662109375,1.47558069229126
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,387.532989501953,-0.00506427185609937,0.0325787626206875,-2.12545323371887,13.6731672286987,0.364110440015793,169.395202636719,25.8241405487061,6.33227252960205,0.0150877712294459,36.6558609008789,1.14746129512787,0.0588592812418938,5.73856925964355,0.98491221666336,413.363433837891,1.16146242618561,0.96168327331543,0.0383167006075382,16.0813541412354,-0.0290088336914778,403.614349365234,0.728071868419647
-InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,-93.7085113525391,-0.0494612269103527,0.026108069345355,-35.956241607666,18.9794750213623,0.231605246663094,230.173004150391,22.9453125,59.5814247131348,0.0819599106907845,49.0946884155273,3.47601532936096,0.189310237765312,13.7972841262817,0.918040096759796,667.376770019531,0.0,0.435547530651093,0.564452469348907,410.333343505859,-0.904011487960815,316.624816894531,0.697560846805573
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,233.494506835938,-0.060984380543232,0.0412772856652737,-27.9934978485107,18.9474029541016,0.192818626761436,158.943237304688,31.2716903686523,113.238792419434,0.246692895889282,29.4303092956543,3.67365002632141,0.279719978570938,8.6973762512207,0.753307104110718,345.788543701172,0.184911638498306,0.754336178302765,0.245663836598396,112.766418457031,-0.402242809534073,346.260925292969,1.23512804508209
-InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,405.858856201172,-0.0441297851502895,0.0485881380736828,-29.2704753875732,32.2276191711426,0.166773527860641,354.570587158203,36.7634162902832,139.624053955078,0.210504934191704,51.9745826721191,2.95895147323608,0.136126726865768,21.3759860992432,0.789495050907135,523.657531738281,5.2271032333374,0.805947601795197,0.194052368402481,128.711364746094,-0.367725968360901,534.570251464844,1.52725720405579
-InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,293.113067626953,-0.0426463969051838,0.0301859322935343,-35.0186386108398,24.7868614196777,0.198096320033073,457.478393554688,30.0689678192139,57.9616470336914,0.0705868452787399,51.8490333557129,1.00983893871307,0.171487107872963,20.3534698486328,0.929413139820099,763.177856445312,0.0647164583206177,0.678479433059692,0.321520537137985,264.013214111328,-0.498708099126816,557.126281738281,1.05238437652588
-InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,156.129730224609,-0.0470494851469994,0.0362950079143047,-48.0627899169922,37.0766944885254,0.145881503820419,601.515075683594,33.4991416931152,86.7972564697266,0.084967315196991,52.7548599243164,1.16742563247681,0.183580607175827,37.8752136230469,0.915032684803009,934.73974609375,3.06565546989441,0.576419055461884,0.423580974340439,432.70361328125,-0.964656591415405,588.833374023438,1.31272757053375
-InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,90.6379928588867,-0.0761319473385811,0.0386202223598957,-68.8468704223633,34.9246482849121,0.123649261891842,449.870544433594,32.7041053771973,194.709701538086,0.215313032269478,50.6938934326172,3.33123540878296,0.108797632157803,31.5827026367188,0.784686982631683,709.600158691406,1.65602481365204,0.550114452838898,0.449885547161102,406.835906982422,-1.21789836883545,497.473907470703,1.48923099040985
-InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,280.036193847656,-0.0571804009377956,0.0441533848643303,-43.669246673584,33.7203826904297,0.120164826512337,398.559753417969,36.6569328308105,117.180046081543,0.153435260057449,50.521068572998,1.39281833171844,0.100263960659504,25.7525959014893,0.846564769744873,646.530029296875,0.340541988611221,0.683339357376099,0.316660672426224,241.836944580078,-0.928602993488312,521.873107910156,2.00388312339783
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,156.79443359375,-0.0328945331275463,0.0461092814803123,-15.2181625366211,21.3317680358887,0.323155164718628,143.284881591797,15.3048982620239,27.1256885528564,0.0586330220103264,32.655101776123,7.06213712692261,0.125547036528587,9.86882305145264,0.941366970539093,435.509338378906,1.44422590732574,0.669458031654358,0.330541968345642,152.920288085938,-0.336281418800354,309.714721679688,0.681082308292389
-InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,83.1035232543945,-0.0562912039458752,0.0299849081784487,-31.6531867980957,16.8608570098877,0.178589627146721,181.462097167969,26.2247257232666,31.4976234436035,0.0560145564377308,49.0152740478516,0.0,0.244504541158676,9.48105239868164,0.94398546218872,530.813781738281,0.0,0.573894560337067,0.426105439662933,239.603958129883,-0.72545200586319,322.707458496094,0.977065563201904
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,-29.1918830871582,-0.0606393367052078,0.0243930816650391,-48.971134185791,19.6993732452393,0.199034810066223,314.305572509766,21.142276763916,19.052360534668,0.0235919076949358,41.8937225341797,2.13127541542053,0.241636574268341,15.9088249206543,0.976408064365387,788.527954101562,0.0,0.481926321983337,0.518073678016663,418.386077880859,-0.89343911409378,389.194213867188,0.831101596355438
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,-186.522521972656,-0.121835857629776,0.0430542938411236,-53.3421783447266,18.8500328063965,0.223618224263191,55.0115394592285,9.82682800292969,147.266815185547,0.336363822221756,25.0331726074219,8.56548881530762,0.193657428026199,8.25292110443115,0.663636207580566,290.553192138672,3.94040131568909,0.286987215280533,0.713012754917145,312.171264648438,-1.05131340026855,125.648750305176,0.423153042793274
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,13.3523826599121,-0.160705074667931,0.0791161209344864,-58.2103462219238,28.6573219299316,0.191934525966644,68.0193481445312,11.6196556091309,273.685302734375,0.75558078289032,20.7063446044922,4.84294462203979,0.155998602509499,10.3802118301392,0.24441921710968,88.5331573486328,1.40310049057007,0.51843136548996,0.481568604707718,174.433044433594,-0.985990643501282,187.785430908203,1.06146562099457
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,44.0273666381836,-0.0806389823555946,0.0605681352317333,-27.358512878418,20.5490455627441,0.297334164381027,65.0212097167969,7.95044898986816,115.653930664062,0.340888977050781,19.6915512084961,8.15443325042725,0.265142470598221,6.97170639038086,0.659111022949219,223.617614746094,2.48483514785767,0.564885139465332,0.435114860534668,147.622085571289,-0.479468107223511,191.649459838867,0.622466444969177
-InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,3.49846601486206,-0.0643421187996864,0.0278833210468292,-40.0148735046387,17.3408584594727,0.175284057855606,194.472610473633,25.5923118591309,15.409839630127,0.0247783288359642,43.4876861572266,0.0,0.270110368728638,10.7844181060791,0.975221693515778,606.498107910156,4.16235733032227,0.502812683582306,0.497187316417694,309.204742431641,-0.7671839594841,312.703216552734,0.77586418390274
-InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,-125.44312286377,-0.126942425966263,0.0478072986006737,-57.9315414428711,21.8173751831055,0.180160999298096,75.5089111328125,11.0430345535278,149.003601074219,0.326503962278366,25.176965713501,4.54074096679688,0.156022682785988,9.95659351348877,0.673496007919312,307.357147216797,0.471043467521667,0.36256143450737,0.637438535690308,290.901947021484,-1.16659379005432,165.45881652832,0.663533627986908
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,60.426929473877,-0.0497585795819759,0.0472857728600502,-17.3661231994629,16.5030937194824,0.51353257894516,71.447883605957,6.31924200057983,19.5269622802734,0.0559499599039555,17.8407573699951,10.0277309417725,0.210716232657433,5.75970554351807,0.944050014019012,329.480651855469,6.49809551239014,0.586569666862488,0.413430362939835,144.290344238281,-0.243487119674683,204.717269897461,0.345456391572952
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,-317.802673339844,-0.0340211540460587,0.00103441555984318,-11.145827293396,0.338889688253403,0.25,1.60727405548096,14.3599996566772,0.0,0.0,24.9200000762939,20.1342144012451,0.5,0.111025221645832,1.0,327.614654541016,0.849113583564758,0.0149748791009188,0.985025107860565,322.708648681641,-0.136084616184235,4.90598964691162,0.00206883111968637
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,150.162521362305,-0.0505889877676964,0.0314394719898701,-24.2140426635742,15.0482692718506,0.267842322587967,150.486434936523,20.094898223877,68.5417785644531,0.14320033788681,32.8611030578613,3.82917809486389,0.225141242146492,7.20274209976196,0.85679966211319,410.100799560547,0.594752609729767,0.656862914562225,0.343137115240097,164.240020751953,-0.448130011558533,314.402557373047,0.857849478721619
-InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,80.8872756958008,-0.0832909047603607,0.0529121905565262,-67.4092788696289,42.8230743408203,0.107488229870796,360.234222412109,29.337760925293,287.723175048828,0.355510741472244,62.6722373962402,2.17953372001648,0.0630701333284378,34.6577186584473,0.644489228725433,521.600280761719,2.07751321792603,0.549972176551819,0.450027853250504,364.218078613281,-1.56390130519867,445.105377197266,1.91121995449066
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,,,,,,,,18.0064487457275,,,14.2235507965088,,,,,,,,,,,,
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,290.146057128906,-0.0221017189323902,0.0245602037757635,-10.370530128479,11.5240955352783,0.316909849643707,178.153793334961,25.9889335632324,27.1913509368896,0.0579503290355206,33.3110656738281,7.02163124084473,0.309442311525345,5.40731573104858,0.94204968214035,442.026885986328,1.28456366062164,0.80918025970459,0.190819725394249,89.5360946655273,-0.161026939749718,379.682159423828,0.682842552661896
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,-96.2590026855469,-0.0595101602375507,0.0122488178312778,-44.2447891235352,9.10678672790527,0.176739528775215,240.599960327148,25.5923118591309,0.0,0.0,41.7276878356934,0.0,0.277267694473267,6.7707405090332,1.0,743.48291015625,0.0,0.435264825820923,0.564735174179077,419.870971679688,-0.848919153213501,323.611968994141,0.654297173023224
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,-165.710800170898,-0.0630123019218445,0.0244131200015545,-40.7452239990234,15.7860927581787,0.124397866427898,155.484619140625,11.9388628005981,0.0,0.0,41.5411376953125,8.82912158966064,0.265073329210281,10.2076559066772,1.0,646.623291015625,0.0,0.371864497661591,0.628135502338409,406.167053222656,-0.658474028110504,240.456253051758,0.389825314283371
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,202.005950927734,-0.030004320666194,0.0337147675454617,-8.46460723876953,9.51137256622314,0.617441117763519,68.2881088256836,13.5516910552979,22.9139919281006,0.0812227502465248,18.5683097839355,14.1480407714844,0.221564680337906,2.68328166007996,0.918777227401733,259.198974609375,3.66629552841187,0.858023166656494,0.141976833343506,40.0535049438477,-0.0757622644305229,242.059448242188,0.457861840724945
-InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,41.4119186401367,-0.0418696515262127,0.023419925943017,-38.5052452087402,21.5380363464355,0.181991517543793,441.916320800781,33.2133827209473,65.9786834716797,0.0717435777187347,60.2226181030273,2.10426211357117,0.15588952600956,19.8073635101318,0.928256392478943,853.667114257812,0.411811292171478,0.522515118122101,0.477484852075577,439.116943359375,-0.814885795116425,480.528839111328,0.891735434532166
-InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,145.232955932617,-0.0614093169569969,0.0525917075574398,-25.6352462768555,21.954345703125,0.209595710039139,117.445411682129,16.58127784729,85.5824508666992,0.205013036727905,28.0787239074707,7.0375075340271,0.1807641685009,9.16481590270996,0.794986963272095,331.866363525391,1.09147953987122,0.673952996730804,0.326047003269196,136.107925415039,-0.506554901599884,281.340881347656,1.04707050323486
-InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,107.315032958984,-0.0693014338612556,0.0417778119444847,-40.8452415466309,24.6232242584229,0.142557471990585,205.312423706055,30.9233112335205,69.551139831543,0.118006244301796,45.5766868591309,0.389748007059097,0.116432093083858,14.512565612793,0.881993770599365,519.834106445312,0.117050305008888,0.591039776802063,0.408960193395615,241.035110473633,-1.01089119911194,348.350128173828,1.46096587181091
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,125.763694763184,-0.0748775079846382,0.0379913561046124,-30.8438720703125,15.6495666503906,0.304835230112076,110.743423461914,15.9924840927124,117.917961120605,0.286261171102524,28.0075168609619,10.6433486938477,0.248006895184517,6.44643831253052,0.713738799095154,294.006439208984,0.327578246593475,0.652653872966766,0.347346156835556,143.080352783203,-0.41065838932991,268.844055175781,0.771615862846375
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,-217.363525390625,-0.0777724608778954,0.0851539671421051,-28.5764408111572,31.2886753082275,0.405199259519577,27.5711421966553,2.46300005912781,75.0364837646484,0.204216197133064,8.85700035095215,20.6753559112549,1.0,11.4966011047363,0.795783817768097,292.399993896484,75.0364837646484,0.204216197133064,0.795783817768097,292.399993896484,-0.331825524568558,75.0364837646484,0.0851539671421051
-InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,-84.527847290039,-0.05933678150177,0.0292524360120296,-31.953239440918,15.7526254653931,0.227770626544952,122.235198974609,18.9342765808105,64.6110992431641,0.119982033967972,29.607723236084,5.59797763824463,0.283025085926056,8.48289012908936,0.880017936229706,473.895355224609,0.0,0.421516388654709,0.578483581542969,311.517150878906,-0.851738035678864,226.989303588867,0.62062531709671
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,239.976791381836,-0.0262015517801046,0.0215563662350178,-13.5521812438965,11.1495590209961,0.326492071151733,195.823867797852,31.1249332427979,24.5982608795166,0.0475578531622887,37.7830657958984,3.1706600189209,0.316086024045944,5.7668662071228,0.952442169189453,492.629913330078,0.0696505904197693,0.731983482837677,0.268016517162323,138.625686645508,-0.255152612924576,378.602478027344,0.696850717067719
-InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,70.4122314453125,-0.0780152678489685,0.0556494928896427,-43.1715316772461,30.7949180603027,0.205211356282234,172.592864990234,18.4900703430176,122.728370666504,0.22178241610527,32.7059288024902,2.78627157211304,0.323438435792923,17.041072845459,0.778217554092407,430.644470214844,6.27594041824341,0.563620984554291,0.436379045248032,241.480316162109,-0.668925642967224,311.892547607422,0.863974869251251
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,220.453628540039,-0.036811500787735,0.0285300072282553,-13.2635555267334,10.2796497344971,0.444196999073029,104.627517700195,19.3361053466797,42.3792190551758,0.117618732154369,24.2238941192627,1.94931948184967,0.192425072193146,3.70386147499084,0.88238126039505,317.930877685547,0.43570864200592,0.805922091007233,0.194077923893929,69.9282379150391,-0.134770169854164,290.381866455078,0.559642493724823
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,-212.067596435547,-0.0969970896840096,0.0431852340698242,-66.2338714599609,29.4887752532959,0.168365985155106,160.733367919922,15.8114490509033,154.313491821289,0.225986480712891,38.2685508728027,4.39210271835327,0.214147239923477,20.13623046875,0.774013519287109,528.530395507812,0.0,0.344717353582382,0.655282616615295,447.455749511719,-1.27512359619141,235.388153076172,0.670790314674377
-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%29,165.059097290039,-0.031094329431653,0.0222117472440004,-11.5870695114136,8.27704238891602,0.265893131494522,100.185256958008,13.2812767028809,0.0,0.0,20.5987224578857,10.6012678146362,0.208365708589554,3.0843780040741,1.0,372.642547607422,0.471803069114685,0.721471071243286,0.278528928756714,103.791725158691,-0.13309308886528,268.850830078125,0.34474989771843
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,-6.66940498352051,-0.0465525686740875,0.0308095030486584,-13.1129503250122,8.67843627929688,0.337058454751968,38.7326316833496,5.88603496551514,0.0,0.0,16.0739650726318,23.8549060821533,0.187653392553329,2.44454622268677,1.0,281.680511474609,0.920625567436218,0.488161414861679,0.511838614940643,144.174957275391,-0.198028191924095,137.505554199219,0.188867583870888
-InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,361.948181152344,-0.0518992058932781,0.0362597666680813,-32.4400863647461,22.6645069122314,0.211255982518196,308.469177246094,44.686279296875,136.23828125,0.21796053647995,71.3177185058594,7.08723735809326,0.13934063911438,14.1666631698608,0.78203946352005,488.821105957031,0.705514132976532,0.78953105211258,0.210468962788582,131.555603027344,-0.390999883413315,493.503784179688,1.46675562858582
-InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,292.9541015625,-0.0427680872380733,0.0398195907473564,-36.8360366821289,34.296501159668,0.162616550922394,497.076721191406,33.1565551757812,80.7789306640625,0.093787521123886,56.7974472045898,0.745612740516663,0.167861729860306,29.5394821166992,0.906212508678436,780.518310546875,0.786574721336365,0.670065641403198,0.329934388399124,284.171569824219,-0.723609387874603,577.125671386719,1.46958243846893
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,-46.7517929077148,-0.0995505079627037,0.0300818309187889,-38.0138282775879,11.4868879318237,0.237977474927902,63.9803047180176,22.27565574646,83.660659790039,0.219090312719345,25.7523441314697,4.94067239761353,0.221727967262268,4.38632202148438,0.780909657478333,298.194030761719,0.293150901794434,0.438783258199692,0.561216711997986,214.303237915039,-0.885941982269287,167.55143737793,0.692667365074158
-InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,233.426025390625,-0.0571143738925457,0.0468082204461098,-31.1698150634766,25.545295715332,0.151823908090591,212.613555908203,29.0601406097412,121.546813964844,0.222717717289925,44.7818603515625,3.62332153320312,0.127113193273544,13.9411869049072,0.777282297611237,424.196990966797,0.455719351768494,0.71386045217514,0.28613954782486,156.158889770508,-0.632234215736389,389.584899902344,1.5772967338562
-InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,-187.770294189453,-0.081895463168621,0.0169080905616283,-54.1310272216797,11.1758594512939,0.169446989893913,156.389419555664,22.7326908111572,0.0,0.0,40.1473083496094,0.0,0.262456744909286,7.38698720932007,1.0,660.97705078125,0.0,0.357960045337677,0.642039954662323,424.373687744141,-1.01958870887756,236.603393554688,0.568456888198853
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,85.8958206176758,-0.0287505425512791,0.0296598095446825,-12.6613836288452,13.0618133544922,0.471282511949539,115.884368896484,13.5516910552979,17.6125545501709,0.0399932973086834,25.6083087921143,8.30048847198486,0.19353649020195,5.7522611618042,0.960006713867188,422.775085449219,4.09304094314575,0.597522974014282,0.402477025985718,177.245910644531,-0.25809508562088,263.141723632812,0.383171528577805
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,-190.263748168945,-0.0820790603756905,0.106978215277195,-29.1115779876709,37.9427452087402,0.345452934503555,29.1568775177002,3.24600005149841,82.206771850586,0.23177906870842,7.23400020599365,18.1401920318604,1.0,13.4574298858643,0.768220901489258,272.470520019531,82.206771850586,0.23177906870842,0.768220901489258,272.470520019531,-0.354574292898178,82.206771850586,0.106978215277195
-InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,37.9174766540527,-0.0653906613588333,0.0422849059104919,-37.4730491638184,24.2319679260254,0.24654084444046,175.065887451172,16.5984840393066,81.1685485839844,0.141639530658722,45.2835159301758,2.98401141166687,0.139135599136353,13.886474609375,0.858360469341278,491.895690917969,1.99144291877747,0.533083081245422,0.466916918754578,267.573394775391,-0.710994184017181,305.490844726562,0.811748266220093
-InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,119.219825744629,-0.0476227477192879,0.0284636504948139,-21.6724987030029,12.9534406661987,0.254872262477875,130.67985534668,19.2588977813721,37.9090270996094,0.0833005905151367,35.3391036987305,2.56224083900452,0.20617114007473,5.894944190979,0.916699409484863,417.178100585938,0.194514125585556,0.630985736846924,0.369014292955399,167.933654785156,-0.418930381536484,287.153472900391,0.716338336467743
-InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,242.840576171875,-0.0612051971256733,0.0384714677929878,-35.8927268981934,22.5609264373779,0.160077944397926,243.156463623047,33.1095542907715,154.525054931641,0.263500064611435,54.372444152832,3.2732458114624,0.130930811166763,13.2304639816284,0.736499905586243,431.907623291016,0.395289331674576,0.707048952579498,0.292951017618179,171.796051025391,-0.605815589427948,414.636627197266,1.46215999126434
-InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,254.325729370117,-0.0167690552771091,0.0388663224875927,-9.27498149871826,21.4970016479492,0.207017943263054,223.294281005859,22.3177261352539,3.15141010284424,0.00569771183654666,44.1222724914551,0.542649209499359,0.0632284507155418,11.8900136947632,0.994302272796631,549.949584960938,0.0,0.72990894317627,0.27009105682373,149.387634277344,-0.298301219940186,403.71337890625,0.80614560842514
-InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,107.774436950684,-0.0912983268499374,0.0474766492843628,-47.8038711547852,24.8588085174561,0.202075392007828,165.294250488281,15.9924840927124,197.705490112305,0.377588272094727,29.6115169525146,7.15331315994263,0.165758773684502,13.0160903930664,0.622411727905273,325.895233154297,0.71937882900238,0.602916598320007,0.39708337187767,207.913146972656,-0.70283180475235,315.687591552734,1.06715369224548
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,-83.3079986572266,-0.0638893991708755,0.0263845212757587,-24.9112606048584,10.2876482009888,0.203294321894646,59.7743797302246,6.88482809066772,0.0,0.0,18.6351718902588,9.14176559448242,0.203030183911324,4.01128005981445,1.0,389.912261962891,1.40470564365387,0.393170833587646,0.606829166412354,236.610137939453,-0.378241419792175,153.302124023438,0.245066478848457
-InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,148.201278686523,-0.0686184242367744,0.0416250228881836,-57.537467956543,34.9031372070312,0.149744272232056,413.686706542969,26.2666912078857,113.221282958984,0.135026216506958,44.9873085021973,1.04907846450806,0.188470810651779,29.2667465209961,0.864973783493042,725.292053222656,2.66129183769226,0.588371455669403,0.411628544330597,345.156036376953,-0.913254916667938,493.357299804688,1.30538356304169
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,-84.3647003173828,-0.101976864039898,0.0317510515451431,-60.5313339233398,18.8467597961426,0.189888775348663,151.129516601562,13.9872417449951,127.794662475586,0.2152950912714,33.5287590026855,3.07163977622986,0.179058328270912,11.1870431900024,0.78470492362976,465.784423828125,0.501171708106995,0.428935587406158,0.571064412593842,338.971893310547,-0.94739282131195,254.607208251953,0.711601853370667
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,131.123519897461,-0.0774731934070587,0.0683491080999374,-28.3170528411865,24.9821281433105,0.305978894233704,90.7612915039062,11.3652772903442,117.549308776855,0.321605503559113,24.1187229156494,6.35245656967163,0.172405213117599,9.1311616897583,0.678394496440887,247.958450317383,3.72242140769958,0.67937171459198,0.320628255605698,117.192115783691,-0.40502455830574,248.315643310547,0.858197093009949
-InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,179.013916015625,-0.0460443198680878,0.0423591323196888,-23.0298309326172,21.1866245269775,0.302229881286621,169.851699829102,19.1368980407715,44.9396476745605,0.0898493602871895,37.3391036987305,11.370062828064,0.0859557464718819,10.5968418121338,0.910150647163391,455.226959228516,0.0162191540002823,0.678954303264618,0.321045696735382,160.57633972168,-0.393028080463409,339.590270996094,0.831184148788452
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,47.6214408874512,-0.0517682917416096,0.0353012941777706,-19.0913543701172,13.0185766220093,0.415920585393906,76.7821044921875,9.34165573120117,18.4961261749268,0.0501542687416077,21.4583435058594,7.69291973114014,0.176108047366142,4.8010516166687,0.949845731258392,350.28857421875,1.15751731395721,0.564565360546112,0.435434639453888,160.581619262695,-0.316340446472168,208.203063964844,0.410153090953827
-InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,152.294418334961,-0.0574605911970139,0.0319468416273594,-36.274227142334,20.1676826477051,0.191894248127937,247.333618164062,31.8441047668457,98.2484130859375,0.155631497502327,47.0398941040039,1.75970757007599,0.20893207192421,12.7316312789917,0.844368517398834,533.040344238281,1.34040892124176,0.620621860027313,0.379378169775009,239.497161865234,-0.635792076587677,391.791595458984,1.04008746147156
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,92.4317016601562,-0.0765115991234779,0.0509365685284138,-26.9386653900146,17.9340553283691,0.330432623624802,78.2542495727539,11.6196556091309,108.681968688965,0.30868011713028,21.8203449249268,11.4335708618164,0.268591731786728,6.31433057785034,0.69131988286972,243.404083251953,1.82451915740967,0.631262958049774,0.368737071752548,129.827178955078,-0.402177006006241,222.258880615234,0.688510775566101
-InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,401.272094726562,-0.0200119316577911,0.0303065255284309,-14.6731700897217,22.2213840484619,0.174070820212364,415.917144775391,39.9429664611816,34.1390228271484,0.0465603433549404,53.2410316467285,0.565136671066284,0.162064149975777,16.2931861877441,0.95343965291977,699.08203125,0.183481156826019,0.773636519908905,0.226363509893417,165.974502563477,-0.413177281618118,567.24658203125,1.412104845047
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,298.080780029297,-0.0257528014481068,0.0336118154227734,-12.8532056808472,16.7756328582764,0.171136468648911,198.93603515625,29.151725769043,55.2260894775391,0.11065150052309,37.3662757873535,1.11392509937286,0.237855464220047,8.37270736694336,0.88934850692749,443.873229980469,0.493695437908173,0.798618733882904,0.201381295919418,100.509269714355,-0.29290446639061,398.590057373047,1.16157245635986
-InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,494.277313232422,-0.0505071617662907,0.0395331345498562,-40.7741928100586,31.9149112701416,0.13060274720192,525.376647949219,55.077522277832,171.658477783203,0.212634071707726,77.724479675293,2.60731220245361,0.0881723538041115,25.7647552490234,0.787365913391113,635.636779785156,0.280063062906265,0.806131660938263,0.193868309259415,156.508972167969,-0.575050890445709,650.786254882812,2.39114236831665
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,97.290512084961,-0.0460689626634121,0.0366856642067432,-14.8811645507812,11.8501787185669,0.382344335317612,67.8840942382812,12.641655921936,15.5722856521606,0.0482085272669792,19.0383434295654,1.67788457870483,0.249167785048485,3.82783651351929,0.95179146528244,307.447021484375,0.893302917480469,0.650595486164093,0.349404484033585,112.864402770996,-0.291249364614487,210.154907226562,0.542309939861298
-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%29,48.7515296936035,-0.0578276328742504,0.0226175561547279,-30.8206920623779,12.0545959472656,0.251945078372955,155.022933959961,23.4725189208984,65.8910446166992,0.123628735542297,34.0294799804688,4.85037422180176,0.157146871089935,6.42479991912842,0.876371264457703,467.084106445312,0.296523451805115,0.54573529958725,0.454264730215073,242.11181640625,-0.657389342784882,290.863342285156,0.789760947227478
-InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,-111.199394226074,-0.074359692633152,0.0294158402830362,-61.8688125610352,24.4745903015137,0.148322567343712,299.869201660156,31.3809337615967,145.474472045898,0.174844741821289,67.0950698852539,2.15004563331604,0.127829790115356,20.3633689880371,0.825155258178711,686.546325683594,0.430147975683212,0.43317511677742,0.566824913024902,471.610107421875,-1.18421971797943,360.410705566406,0.904996454715729
-InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,110.104148864746,-0.0678797960281372,0.059546984732151,-34.6338157653809,30.3822269439697,0.233461573719978,158.252456665039,14.2392768859863,136.757720947266,0.26803532242775,33.7207221984863,8.51701068878174,0.195346176624298,15.5017032623291,0.731964707374573,373.465026855469,3.27441811561584,0.607898116111755,0.392101883888245,200.059310913086,-0.603822648525238,310.163452148438,0.936141014099121
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,121.728698730469,-0.0171505082398653,0.0344059467315674,-5.0746865272522,10.1804218292236,0.157267838716507,61.7850723266602,8.74565601348877,0.0,0.0,17.6543445587158,2.24542117118835,0.157976180315018,3.01229858398438,1.0,295.891326904297,3.38641929626465,0.705698311328888,0.294301688671112,87.0813140869141,-0.11554016917944,208.810012817383,0.277050763368607
-InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,438.988098144531,-0.0204320382326841,0.0480698943138123,-15.9674129486084,37.566089630127,0.161730065941811,476.894653320312,35.9321403503418,57.2469291687012,0.0732536613941193,46.6918601989746,2.06343817710876,0.154849767684937,29.3574848175049,0.926746308803558,724.242004394531,4.11165952682495,0.780866503715515,0.219133526086807,171.250427246094,-0.418194144964218,610.238525390625,1.49020457267761
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,-251.000030517578,-0.128369942307472,0.0321134552359581,-59.6728782653809,14.9279670715332,0.25131094455719,49.7043724060059,3.0,110.652786254883,0.238039314746857,25.0,13.900426864624,0.15365169942379,6.9392786026001,0.761960685253143,354.198089599609,7.10807609558105,0.230020895600319,0.769979119300842,357.925445556641,-0.784656941890717,106.925415039062,0.234405711293221
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,183.123474121094,-0.0485448092222214,0.0369648188352585,-22.8150291442871,17.3726806640625,0.268659442663193,153.472091674805,25.1937255859375,82.5619125366211,0.175671592354774,34.546272277832,8.14843845367432,0.251579195261002,8.16479015350342,0.824328422546387,387.416839599609,2.07289862632751,0.694821000099182,0.305178970098495,143.427642822266,-0.36817792057991,326.551116943359,0.838254809379578
-InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,,,,,,,,36.5841064453125,,,47.9558944702148,,,,,,,,,,,,
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,-318.581817626953,-0.113492585718632,0.0149213541299105,-65.9684753417969,8.67315673828125,0.13970097899437,76.3413314819336,9.9192419052124,1.32084333896637,0.0022723872680217,39.0407562255859,8.45933437347412,0.191200703382492,5.04134225845337,0.997727632522583,579.937194824219,0.252546161413193,0.225954920053482,0.77404510974884,449.919921875,-0.928875923156738,131.338104248047,0.271152257919312
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,-110.094360351562,-0.0831534266471863,0.0325892977416515,-38.0807571411133,14.9245204925537,0.229636758565903,79.6533660888672,11.8088283538818,96.8894271850586,0.211568489670753,30.6511726379395,7.62540006637573,0.277622014284134,6.83479976654053,0.788431525230408,361.068328857422,0.0,0.37979856133461,0.620201408863068,284.026062011719,-0.738006711006165,173.931686401367,0.451940089464188
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,193.425109863281,-0.0466240383684635,0.033381711691618,-15.3562068939209,10.9946813583374,0.673323392868042,86.0932846069336,11.8900699615479,47.8729705810547,0.145350441336632,18.0299301147461,32.2339935302734,0.298523545265198,3.62123489379883,0.854649543762207,281.489440917969,9.42571640014648,0.793635666370392,0.206364348530769,67.9686584472656,-0.0916916728019714,261.393768310547,0.352627694606781
-InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,47.6238708496094,-0.0712304338812828,0.0469047911465168,-36.6419219970703,24.128475189209,0.238341644406319,144.559997558594,17.3814830780029,138.594009399414,0.269421190023422,43.660514831543,2.7625937461853,0.134508371353149,12.4120225906372,0.730578780174255,375.819854736328,3.2195999622345,0.546289443969727,0.453710556030273,233.395004272461,-0.71465140581131,281.018859863281,0.86047488451004
-InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,54.1444969177246,-0.0616551972925663,0.0293694324791431,-39.1951446533203,18.6705951690674,0.186596125364304,219.277160644531,28.4317264556885,58.5672721862793,0.0921281576156616,49.8462753295898,1.43479239940643,0.155044466257095,11.8691816329956,0.907871842384338,577.14794921875,0.258424788713455,0.542585492134094,0.457414507865906,290.785369873047,-0.833562791347504,344.929870605469,0.988772928714752
-InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,237.903793334961,-0.054434958845377,0.0473265051841736,-35.967041015625,31.27024269104,0.137586772441864,296.880462646484,30.506519317627,114.207443237305,0.172849297523499,57.3654823303223,1.66136562824249,0.114425502717495,20.661319732666,0.827150702476501,546.526794433594,0.0215911660343409,0.68002986907959,0.31997013092041,211.415222167969,-0.826613128185272,449.319030761719,1.75679409503937
-InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,153.167587280273,-0.052335012704134,0.0374528355896473,-29.691068649292,21.2480068206787,0.229582443833351,204.378036499023,25.7773475646973,55.056884765625,0.0970461145043373,48.8646545410156,2.88990545272827,0.125223264098167,12.0545682907104,0.902953863143921,512.270141601562,1.77015471458435,0.634990572929382,0.36500945687294,207.079727172852,-0.614065706729889,360.247314453125,1.0682624578476
-InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,-167.827011108398,-0.125451251864433,0.0484006106853485,-52.2726821899414,20.1674308776855,0.223513722419739,51.8451042175293,6.15762090682983,128.25944519043,0.307814866304398,22.9043788909912,8.3768892288208,0.213192000985146,8.4033088684082,0.692185163497925,288.417785644531,1.96444809436798,0.298612684011459,0.701387345790863,292.252105712891,-1.02437949180603,124.425102233887,0.436125218868256
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,-21.5709934234619,-0.0784631669521332,0.0270997863262892,-35.4461708068848,12.2424793243408,0.230439200997353,97.1691360473633,16.1816558837891,87.8145523071289,0.194385096430779,33.3183441162109,7.92767715454102,0.273214757442474,5.53060817718506,0.80561488866806,363.941009521484,0.0,0.476125359535217,0.523874640464783,236.663269042969,-0.633404552936554,215.09228515625,0.575672030448914
-InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,209.773406982422,-0.0371417887508869,0.0330191776156425,-26.2154502868652,23.305627822876,0.243584915995598,323.122833251953,30.6097965240479,93.7609558105469,0.132839575409889,57.234203338623,6.18088674545288,0.147323623299599,16.4495983123779,0.867160439491272,612.059997558594,3.19065928459167,0.648602426052094,0.351397573947906,248.02375793457,-0.51949554681778,457.797180175781,0.9588742852211
-InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,4.53565788269043,-0.0648544728755951,0.034732460975647,-56.3744049072266,30.1910076141357,0.140498638153076,379.764434814453,25.6525192260742,83.0858383178711,0.0955839529633522,64.6894836425781,2.20468425750732,0.0862621292471886,26.243371963501,0.904416024684906,786.158813476562,0.721335530281067,0.502608954906464,0.497391045093536,432.3544921875,-1.26551425457001,436.890167236328,1.2787903547287
-InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,218.552200317383,-0.0442589819431305,0.0403564758598804,-25.9100475311279,23.6254463195801,0.226943075656891,235.329956054688,25.7773475646973,38.8232688903809,0.0663170740008354,47.1046524047852,2.32024598121643,0.125015407800674,13.8307828903198,0.933682918548584,546.595642089844,0.71075838804245,0.686663091182709,0.313336908817291,183.433364868164,-0.528990864753723,401.985565185547,1.15925848484039
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,38.2040328979492,-0.058208666741848,0.0245335176587105,-24.7104053497314,10.4148273468018,0.435182571411133,98.215232849121,14.6316909790039,47.6980743408203,0.112359188497066,29.2503089904785,15.0581092834473,0.26457804441452,4.42124223709106,0.887640833854675,376.816131591797,3.46498107910156,0.544997334480286,0.455002635717392,193.155090332031,-0.374686181545258,231.359115600586,0.448795139789581
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,206.624313354492,-0.0434247963130474,0.0315764285624027,-22.9593753814697,16.6949577331543,0.216043516993523,194.392959594727,21.0528984069824,70.2220306396484,0.132816225290298,33.6631011962891,1.17516076564789,0.203545659780502,8.8268871307373,0.867183804512024,458.493743896484,0.422481626272202,0.695402085781097,0.304597944021225,161.04573059082,-0.439960151910782,367.670043945312,1.00443613529205
-InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,-74.7774505615234,-0.0921981260180473,0.0454214289784431,-40.0725135803223,19.7417316436768,0.420676082372665,78.203254699707,6.51962089538574,100.855773925781,0.232047185301781,22.3223781585693,11.7647304534912,0.256668001413345,8.58044338226318,0.767952799797058,333.778991699219,2.92418122291565,0.413976699113846,0.586023330688477,254.706115722656,-0.497576087713242,179.928665161133,0.351496070623398
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,179.631057739258,-0.0375853888690472,0.0278198234736919,-14.0229969024658,10.3794937133789,0.584441304206848,103.110595703125,17.2716903686523,2.82743334770203,0.00757827935740352,20.7483081817627,1.65246880054474,0.10148011893034,3.87255811691284,0.992421746253967,370.269592285156,0.0574454292654991,0.740729689598083,0.259270310401917,96.7329788208008,-0.154989928007126,276.364044189453,0.442802906036377
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,-15.7486400604248,-0.0811558961868286,0.0345264449715614,-34.2573738098145,14.5742378234863,0.273010402917862,85.767951965332,13.1328630447388,101.539909362793,0.240548580884933,26.4271373748779,1.72605586051941,0.236988395452499,6.15204954147339,0.759451448917389,320.578186035156,0.491895735263824,0.481345683336258,0.51865428686142,218.933364868164,-0.631043910980225,203.184722900391,0.585650742053986
-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%29,313.896697998047,-0.0419274233281612,0.0450155101716518,-22.8800849914551,24.5652751922607,0.240300014615059,234.545822143555,21.5501041412354,110.279998779297,0.202086493372917,34.6278953552246,1.30710315704346,0.202323764562607,13.4054412841797,0.797913491725922,435.426940917969,2.06155037879944,0.787605583667755,0.212394446134567,115.905120849609,-0.297463864088058,429.801818847656,1.10306179523468
-InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,116.108985900879,-0.0252286233007908,0.0322887003421783,-15.7348766326904,20.1381855010986,0.231572359800339,230.703598022461,21.522518157959,28.210054397583,0.0452307835221291,41.3974800109863,5.48037672042847,0.17748561501503,12.5600137710571,0.95476919412613,595.481384277344,0.435371309518814,0.593082070350647,0.406917929649353,253.791229248047,-0.490736246109009,369.900207519531,0.715247094631195
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,191.502944946289,-0.0251380819827318,0.0423152893781662,-8.89732933044434,14.9770002365112,0.443858057260513,96.5262603759766,13.5516910552979,15.5214309692383,0.0438534989953041,25.6083087921143,6.88931226730347,0.160715565085411,5.30093383789062,0.956146478652954,338.416839599609,3.74023604393005,0.770531535148621,0.229468435049057,81.2176666259766,-0.169154614210129,272.720611572266,0.56800389289856
-InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,596.379028320312,-0.0305007211863995,0.0487253963947296,-32.5726280212402,52.0353050231934,0.158144548535347,888.682495117188,48.7886924743652,160.267181396484,0.150072768330574,84.169303894043,9.83174514770508,0.144716680049896,55.5700531005859,0.849927246570587,907.662658691406,11.6782360076904,0.779222011566162,0.220777988433838,235.775405883789,-0.440289586782455,832.154418945312,1.55397439002991
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,-51.6117630004883,-0.102692969143391,0.0483357645571232,-37.7556037902832,17.7708950042725,0.3162781894207,58.0975074768066,13.262035369873,71.5217437744141,0.194534838199615,22.059965133667,11.7994890213013,0.262807488441467,6.53356218338013,0.805465161800385,296.133453369141,0.369884043931961,0.4298095703125,0.5701904296875,209.633483886719,-0.619597315788269,158.021713256836,0.467052459716797
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,-1.9349592924118,-0.0901618376374245,0.0358880311250687,-42.1116065979004,16.7621116638184,0.274989813566208,108.623847961426,10.2732419967651,104.094184875488,0.222867846488953,24.8467578887939,2.38857626914978,0.234850436449051,7.82902669906616,0.777132153511047,362.972686767578,0.753344416618347,0.497928619384766,0.502071380615234,234.500915527344,-0.631226360797882,232.565948486328,0.626017868518829
-InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,346.274688720703,-0.0319782681763172,0.0251968707889318,-20.7433547973633,16.3444633483887,0.192325428128242,322.695709228516,34.9685897827148,36.2535934448242,0.0558890849351883,54.3294105529785,0.684651255607605,0.108553983271122,10.6021699905396,0.944110929965973,612.416809082031,0.204832583665848,0.766911089420319,0.233088880777359,151.197860717773,-0.360096782445908,497.472534179688,1.18479359149933
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,-23.7630157470703,-0.117281094193459,0.0726942121982574,-36.7469749450684,22.7768363952637,0.363418102264404,45.3631858825684,5.69282817840576,152.741271972656,0.487486749887466,13.5111722946167,12.8647203445435,0.232274770736694,7.13652801513672,0.512513279914856,160.582672119141,9.5008897781372,0.462079167366028,0.537920832633972,168.543472290039,-0.508358836174011,144.780456542969,0.436685115098953
-InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,286.935607910156,-0.0175130181014538,0.0291043408215046,-9.08004856109619,15.0898504257202,0.380395710468292,208.792129516602,22.9137268066406,19.096155166626,0.0368314422667027,38.5442733764648,4.13829708099365,0.0838930830359459,7.8236985206604,0.963168561458588,499.378082275391,0.538218200206757,0.776711523532867,0.22328844666481,115.769309997559,-0.202910795807838,402.704925537109,0.705827653408051
-InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,-23.6799831390381,-0.0806966200470924,0.0369955152273178,-47.1355857849121,21.6093978881836,0.170876055955887,163.675567626953,21.1786918640137,73.1771850585938,0.125280112028122,37.7413101196289,1.98288989067078,0.227331206202507,12.6222343444824,0.8747199177742,510.931396484375,0.0,0.479729801416397,0.520270168781281,303.894287109375,-0.9536572098732,280.214294433594,0.879346549510956
-InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,196.516418457031,-0.0475914478302002,0.0374058932065964,-28.3194122314453,22.258472442627,0.176680400967598,235.512573242188,29.6093463897705,38.662296295166,0.0649729073047638,49.6666526794434,0.724558651447296,0.109845764935017,13.2449617385864,0.935027062892914,556.390258789062,0.0,0.665125250816345,0.334874749183655,199.26806640625,-0.647335112094879,395.784484863281,1.28573131561279
-InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,39.6584587097168,-0.0560654141008854,0.0322092063724995,-33.6149597167969,19.3115692138672,0.225677773356438,191.629104614258,21.2053127288818,58.405143737793,0.0974122434854507,47.3546867370605,3.30992913246155,0.1844652146101,11.5785751342773,0.90258777141571,541.16162109375,0.0,0.533072590827942,0.466927409172058,279.954162597656,-0.767459630966187,319.612609863281,0.87617838382721
-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%2C1-3H3,200.698654174805,-0.0505301393568516,0.0306766927242279,-25.3488616943359,15.3892164230347,0.260415077209473,176.171569824219,27.1381397247314,43.6011428833008,0.0869140326976776,42.8598594665527,3.54500365257263,0.162676706910133,7.72012710571289,0.9130859375,458.057098388672,0.0,0.700035214424133,0.299964755773544,150.479797363281,-0.423603028059006,351.178436279297,0.98857295513153
-InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,-32.9417762756348,-0.0771234109997749,0.0184658691287041,-39.724967956543,9.5114574432373,0.244082674384117,124.171432495117,16.7612762451172,72.3009872436523,0.140367612242699,37.2787246704102,8.56387519836426,0.193198636174202,4.89919137954712,0.85963237285614,442.782135009766,0.145820081233978,0.468022853136063,0.531977117061615,274.012451171875,-0.607733011245728,241.070663452148,0.534671306610107
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,-278.6953125,-0.11204544454813,0.0126268286257982,-53.3482933044434,6.01202249526978,0.143333062529564,47.0025787353516,8.40603542327881,0.0,0.0,36.1939659118652,9.07792949676514,0.199757322669029,2.86250948905945,1.0,476.130859375,0.0,0.207333296537399,0.792666733264923,377.4130859375,-0.911762535572052,98.7177734375,0.238484501838684
-InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,142.511779785156,-0.0343540832400322,0.040997963398695,-19.5378665924072,23.3163757324219,0.258827358484268,202.246109008789,24.8361053466797,29.4756240844727,0.0518279746174812,46.1138954162598,7.6290979385376,0.142039716243744,13.260498046875,0.9481720328331,539.244750976562,1.81012058258057,0.625291585922241,0.374708384275436,213.104293823242,-0.43474355340004,355.616088867188,0.725474774837494
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,-49.3255577087402,-0.098071128129959,0.0648527890443802,-35.0911560058594,23.2051906585693,0.23834852874279,55.1905174255371,11.1192417144775,59.7295303344727,0.166929304599762,17.7207584381104,7.2235221862793,0.159442588686943,8.30312728881836,0.833070695400238,298.083801269531,5.27668619155884,0.431073606014252,0.568926393985748,203.569442749023,-0.674125194549561,154.243881225586,0.510782420635223
-InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,,,,,,,,110.647766113281,,,153.224227905273,,,,,,,,,,,,
-InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,263.584136962891,-0.0561999455094337,0.0388715602457523,-32.3117713928223,22.3489379882812,0.188477098941803,241.052749633789,25.6525192260742,133.225158691406,0.231718853116035,38.5234794616699,1.21844840049744,0.188497796654701,12.8493680953979,0.768281161785126,441.717987060547,2.50754451751709,0.729226291179657,0.270773738622665,155.679504394531,-0.447882205247879,419.263641357422,1.2062007188797
-InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,151.006576538086,-0.0814252123236656,0.0569386817514896,-37.2046318054199,26.016300201416,0.190349236130714,138.885757446289,15.7584838867188,134.715423583984,0.294835090637207,28.6815166473389,3.21237993240356,0.114171490073204,11.8873119354248,0.705164909362793,322.202423095703,2.75049519538879,0.66524475812912,0.334755212068558,152.955642700195,-0.552239239215851,303.962219238281,1.09744143486023
-InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,182.869781494141,-0.048742238432169,0.0563831962645054,-15.6295318603516,18.0796566009521,0.257808536291122,80.729621887207,13.7784843444824,57.22607421875,0.178465157747269,21.2015151977539,9.53691864013672,0.175761759281158,5.79736518859863,0.821534812450409,263.430755615234,3.79489302635193,0.785148739814758,0.214851260185242,68.8935241699219,-0.231554225087166,251.763305664062,0.846187829971313
-InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,139.951385498047,-0.0486409664154053,0.0271686781197786,-32.698673248291,18.2640228271484,0.171502381563187,272.997894287109,30.5937614440918,91.3869171142578,0.13594277203083,57.5622406005859,2.45186495780945,0.147920623421669,12.277907371521,0.864057242870331,580.858642578125,0.027911426499486,0.604092478752136,0.395907521247864,266.147064208984,-0.715342819690704,406.098480224609,1.09150040149689
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,-177.456848144531,-0.0974323302507401,0.0306878555566072,-27.7929286956787,8.75382328033447,0.333333343267441,15.3747186660767,2.35320711135864,20.6932125091553,0.0725431963801384,8.96679306030273,22.7199974060059,0.712559044361115,2.49706029891968,0.927456796169281,264.560455322266,14.745135307312,0.188949048519135,0.811050951480865,231.355255126953,-0.292296975851059,53.8984069824219,0.0680958852171898
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,-247.365432739258,-0.0852377712726593,0.0155992656946182,-54.7990760803223,10.0287160873413,0.142608597874641,127.142852783203,11.2656564712524,8.08230304718018,0.0125716989859939,39.5343437194824,7.17306900024414,0.212239563465118,6.44742822647095,0.987428307533264,634.814392089844,1.7153844833374,0.307616472244263,0.692383527755737,445.131042480469,-0.748331427574158,197.765609741211,0.332473367452621
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,-58.0652046203613,-0.0649041756987572,0.0270516201853752,-26.8487033843994,11.1903562545776,0.275543302297592,73.5502853393555,14.7172422409058,97.0026626586914,0.234494686126709,30.4027576446533,14.0307235717773,0.261026412248611,4.62907886505127,0.765505313873291,316.664123535156,1.77312862873077,0.429816454648972,0.570183575153351,235.865997314453,-0.56438410282135,177.800796508789,0.425444722175598
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,-185.497497558594,-0.093928575515747,0.010512113571167,-22.2799205780029,2.49348020553589,0.406662255525589,6.13201093673706,4.09320688247681,0.56607574224472,0.00238648476079106,10.7067928314209,26.8186893463135,0.706184029579163,0.591455161571503,0.997613489627838,236.634582519531,0.399753630161285,0.108986109495163,0.891013860702515,211.349075317383,-0.283780157566071,25.8515777587891,0.0347111262381077
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,206.746017456055,-0.0407211966812611,0.0350060872733593,-19.9296340942383,17.1325626373291,0.18077327311039,170.356842041016,22.5313129425049,38.1998023986816,0.0780516937375069,32.4286880493164,2.13500928878784,0.120288386940956,8.3849630355835,0.921948313713074,451.216918945312,0.0,0.711216747760773,0.288783252239227,141.335342407227,-0.419317096471786,348.081359863281,1.03269612789154
-InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,52.5612754821777,-0.0587155781686306,0.0314951129257679,-33.6509475708008,18.0504131317139,0.238722547888756,179.2939453125,21.490104675293,38.8166923522949,0.0677289888262749,46.3058967590332,4.71139335632324,0.190260201692581,10.3450136184692,0.932271003723145,534.301147460938,0.0,0.545855581760406,0.454144448041916,260.278289794922,-0.663280844688416,312.839569091797,0.797225534915924
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,-200.738327026367,-0.109131008386612,0.0158808398991823,-54.9860916137695,8.00162410736084,0.291356205940247,76.3630142211914,13.1816558837891,32.5228652954102,0.0645481944084167,40.3363456726074,9.47573852539062,0.181461408734322,4.03165006637573,0.935451805591583,471.331115722656,0.0,0.30079710483551,0.69920289516449,352.296142578125,-0.883903086185455,151.557830810547,0.380255162715912
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,48.3272514343262,-0.0324093624949455,0.0229399353265762,-13.3638401031494,9.45916843414307,0.584441304206848,94.9779663085938,17.2716903686523,0.0,0.0,20.7483081817627,0.0,0.10148011893034,3.90044093132019,1.0,412.345031738281,0.24893020093441,0.55860048532486,0.441399484872818,182.008895874023,-0.26386547088623,230.336135864258,0.333927392959595
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,266.445465087891,-0.0232429038733244,0.0259666759520769,-10.4641132354736,11.6903743743896,0.328635334968567,161.320861816406,23.8025188446045,29.7277126312256,0.066031239926815,31.977481842041,7.44989252090454,0.320891827344894,5.26308584213257,0.933968782424927,420.479064941406,1.14035248756409,0.79591453075409,0.204085454344749,91.8806533813477,-0.166076749563217,358.326141357422,0.647684097290039
-InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,401.792663574219,-0.0397164411842823,0.0421967357397079,-27.2174110412598,28.9171409606934,0.166146785020828,372.486358642578,37.3157958984375,91.5815048217773,0.13363841176033,55.7582054138184,1.38164818286896,0.113800436258316,19.816722869873,0.866361618041992,593.711791992188,1.94690537452698,0.793153762817383,0.206846207380295,141.75032043457,-0.43297353386879,543.54296875,1.66024112701416
-InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,277.489685058594,-0.0541654415428638,0.0305338483303785,-37.3230438232422,21.0395431518555,0.177692741155624,333.002380371094,34.2953834533691,70.2004013061523,0.10187903791666,55.8426170349121,5.54629421234131,0.101528771221638,14.4974317550659,0.898120939731598,618.856018066406,1.50387620925903,0.70135486125946,0.298645168542862,205.783355712891,-0.493268549442291,483.273040771484,1.15841925144196
-InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,207.196533203125,-0.0393115095794201,0.0387486331164837,-31.1463108062744,30.7003479003906,0.18944451212883,395.946075439453,38.5493812561035,60.621711730957,0.0765140652656555,56.8846168518066,0.582677781581879,0.170791789889336,24.3237323760986,0.923485934734344,731.673278808594,5.23680830001831,0.630757212638855,0.369242817163467,292.549224853516,-0.661743581295013,499.745788574219,1.13042020797729
-InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,223.331146240234,-0.049948513507843,0.0302233509719372,-30.1747817993164,18.2584609985352,0.176204532384872,249.938262939453,32.8733139038086,87.5679244995117,0.14495176076889,48.0286865234375,0.0602172613143921,0.180602863430977,11.0302600860596,0.85504823923111,516.5498046875,1.56192195415497,0.684840738773346,0.315159231424332,190.393280029297,-0.55169266462326,413.724426269531,1.19882774353027
-InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,93.6270141601562,-0.0635992735624313,0.0330924987792969,-48.3782844543457,25.1725902557373,0.180640920996666,324.921905517578,27.8533115386963,107.062866210938,0.140747457742691,49.6386871337891,3.39019131660461,0.149669989943504,19.1481227874756,0.859252512454987,653.610656738281,0.0564830303192139,0.561542153358459,0.438457816839218,333.523254394531,-0.924770653247833,427.150268554688,1.18437325954437
-InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,267.241516113281,-0.0192727204412222,0.031107634305954,-12.4944105148315,20.1669273376465,0.270503222942352,296.768951416016,28.1041393280029,7.39256000518799,0.0114030791446567,48.3558616638184,1.47389078140259,0.0564989633858204,13.0741205215454,0.98859691619873,640.902526855469,1.04614353179932,0.706111013889313,0.293888986110687,190.526794433594,-0.331303209066391,457.768310546875,0.796004116535187
-InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,384.767791748047,-0.0249535273760557,0.0319476649165154,-19.8831558227539,25.4561347961426,0.145988583564758,470.743927001953,41.0926246643066,44.1850509643555,0.055452611297369,75.2233734130859,0.399128586053848,0.137307420372963,20.2836360931396,0.944547414779663,752.622375488281,0.0,0.741443395614624,0.258556604385376,206.019805908203,-0.552686095237732,590.78759765625,1.58489656448364
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,247.047058105469,-0.0355421863496304,0.0328351818025112,-17.3581504821777,16.0361003875732,0.256897121667862,179.584930419922,30.7661056518555,38.6369094848633,0.0791121274232864,39.4378967285156,4.55063819885254,0.245280534029007,7.83173656463623,0.920887887477875,449.744720458984,0.27024182677269,0.752924203872681,0.247075796127319,120.667282104492,-0.299607634544373,367.714324951172,0.913006544113159
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,,,,,7.24682807922363,,,13.0711717605591,,,,,,,,,,,,
-InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,-269.521575927734,-0.120825208723545,0.0166029501706362,-58.6565704345703,8.06017303466797,0.266569197177887,52.4169578552246,10.3220348358154,26.3224067687988,0.0542208701372147,36.995964050293,4.90416574478149,0.166993767023087,3.91294288635254,0.945779144763947,459.143920898438,1.32343566417694,0.222409620881081,0.777590394020081,377.493957519531,-1.06884968280792,107.972381591797,0.305716812610626
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,193.006744384766,-0.0417492911219597,0.0238155741244555,-16.0679721832275,9.16585540771484,0.49388512969017,111.202819824219,16.2628974914551,47.5312232971191,0.123500026762486,25.9771022796631,23.4749660491943,0.261582762002945,3.52764582633972,0.876499950885773,337.3369140625,0.641661167144775,0.750743985176086,0.249256014823914,95.9307022094727,-0.148542150855064,288.937438964844,0.447399944067001
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,168.160537719727,-0.0445856265723705,0.0499685890972614,-15.8024129867554,17.7102870941162,0.438508450984955,92.6101837158203,11.0948629379272,42.9733390808105,0.121246881783009,20.2231369018555,9.4161205291748,0.156082570552826,6.27702903747559,0.878753125667572,311.455078125,3.55645203590393,0.73722779750824,0.26277220249176,93.1339340209961,-0.208928018808365,261.294464111328,0.586163759231567
-InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,177.020904541016,-0.0577789358794689,0.0372199937701225,-26.731143951416,17.2196483612061,0.209964796900749,147.969177246094,35.5477256774902,80.6367492675781,0.174295037984848,39.8202743530273,4.04218196868896,0.224417462944984,7.96658611297607,0.825704991817474,382.008361816406,0.296706736087799,0.691313922405243,0.308686077594757,142.812103271484,-0.512315213680267,319.8330078125,1.14734899997711
-InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,339.218780517578,-0.0495709776878357,0.0394563786685467,-57.0072860717773,45.3753623962402,0.0869698524475098,856.318420410156,65.89990234375,106.327903747559,0.0924579799175262,111.224098205566,0.414958745241165,0.0857325345277786,52.1822700500488,0.907542049884796,1043.68542480469,0.0517126470804214,0.647484719753265,0.352515280246735,405.397277832031,-1.21223616600037,744.616088867188,2.22658252716064
-InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,86.4324722290039,-0.115049168467522,0.0507433712482452,-42.1041831970215,18.5703907012939,0.218828082084656,82.7815780639648,21.8544845581055,182.825637817383,0.499568819999695,24.7395153045654,5.63370561599731,0.176452904939651,6.79614782333374,0.500431180000305,183.141220092773,0.527174532413483,0.618087828159332,0.381912171840668,139.767196655273,-0.596354305744171,226.199661254883,0.965141654014587
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,,,,,,,,13.1816558837891,,,40.3363456726074,,,,,,,,,,,,
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,114.222549438477,-0.0555273480713367,0.0590065494179726,-19.0277309417725,20.2199592590332,0.423157691955566,78.2829437255859,8.97244930267334,83.1758880615234,0.242726609110832,22.4095516204834,14.2684440612793,0.257407873868942,6.92883729934692,0.757273375988007,259.497253417969,8.78074836730957,0.666664004325867,0.333335995674133,114.225296020508,-0.282153964042664,228.447845458984,0.564301192760468
-InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,408.7900390625,-0.0212292056530714,0.0332774072885513,-15.9311218261719,24.9725036621094,0.18924942612648,434.960723876953,46.012622833252,48.3729820251465,0.0644599944353104,64.0433731079102,0.0,0.200254559516907,18.7402191162109,0.935540020465851,702.061157226562,3.17405891418457,0.772369027137756,0.227630972862244,170.822052001953,-0.404436677694321,579.612121582031,1.37228417396545
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,269.230316162109,-0.0184313785284758,0.0280525255948305,-6.44056701660156,9.80253124237061,0.487777382135391,108.091606140137,20.110933303833,15.698145866394,0.0449243783950806,27.8490676879883,7.65720081329346,0.178148671984673,3.4253466129303,0.95507562160492,333.736755371094,2.77841448783875,0.88523668050766,0.114763289690018,40.1022987365723,-0.0765385329723358,309.332611083984,0.590386688709259
-InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,-144.245056152344,-0.14242148399353,0.0529550202190876,-40.5461883544922,15.0758457183838,0.382776528596878,19.9919605255127,3.98441410064697,126.479614257812,0.444268971681595,10.8175859451294,13.026743888855,0.354477733373642,4.29196548461914,0.555730998516083,158.2119140625,8.27170276641846,0.246664300560951,0.75333571434021,214.468292236328,-0.646868526935577,70.2232360839844,0.211803808808327
-InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,-128.821365356445,-0.102002359926701,0.0428955554962158,-60.5323905944824,25.4559841156006,0.145358383655548,137.862197875977,24.424898147583,150.983673095703,0.254420667886734,46.019100189209,5.74168300628662,0.125199198722839,15.1066255569458,0.745579361915588,442.457397460938,0.0,0.391462385654449,0.608537614345551,361.131225585938,-1.46816670894623,232.309844970703,0.944447755813599
-InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,318.294616699219,-0.0367086231708527,0.0363314710557461,-24.6493453979492,24.3960933685303,0.181520789861679,332.312347412109,43.5449676513672,113.514175415039,0.169049084186554,57.2810325622559,1.88686966896057,0.13701120018959,16.381649017334,0.830950915813446,557.972351074219,2.47470498085022,0.737007439136505,0.262992560863495,176.595962524414,-0.461543053388596,494.890563964844,1.29342317581177
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,-65.9180068969727,-0.0628566592931747,0.0363927260041237,-18.0858840942383,10.4713592529297,0.398324877023697,31.9115390777588,3.0264139175415,0.0,0.0,9.21358585357666,28.8183193206787,0.589040040969849,3.01294708251953,1.0,287.732177734375,23.1741695404053,0.385452479124069,0.614547491073608,176.825103759766,-0.169885560870171,110.907089233398,0.10655452311039
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,-485.162445068359,-0.150055900216103,0.0,-72.8014831542969,0.0,0.0877137333154678,0.0,5.03999996185303,0.0,0.0,43.7599983215332,3.46251368522644,0.126115366816521,0.0,1.0,485.162445068359,0.0,0.0,1.0,485.162445068359,-1.80262756347656,0.0,0.0
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,165.389114379883,-0.0291596688330173,0.0184226613491774,-23.1346855163574,14.6161623001099,0.28009632229805,380.333709716797,37.95458984375,26.1587409973145,0.0329712852835655,52.2554092407227,4.00436639785767,0.235120132565498,11.5961637496948,0.967028737068176,767.220764160156,2.78907752037048,0.604230761528015,0.395769238471985,313.995208740234,-0.396187365055084,479.384307861328,0.60486912727356
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,165.459121704102,-0.0492675602436066,0.0355875007808208,-17.9702816009521,12.9804983139038,0.441959112882614,96.6963424682617,11.6196556091309,59.5478019714355,0.163257017731667,15.7383441925049,4.36751317977905,0.403482526540756,4.73462104797363,0.836742997169495,305.200988769531,3.40064716339111,0.726812422275543,0.273187577724457,99.6448287963867,-0.193190559744835,265.103942871094,0.513981342315674
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,135.405792236328,-0.0965280756354332,0.0811401978135109,-25.6664237976074,21.5748500823975,0.5,53.3522529602051,6.559241771698,128.602630615234,0.483657717704773,9.12475776672363,17.9701633453369,0.266700953245163,5.73666524887085,0.516342282295227,137.293319702148,9.73495292663574,0.754621744155884,0.245378240942955,65.2450790405273,-0.193056151270866,200.65087890625,0.593713521957397
-InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,-0.260907620191574,-0.0580328404903412,0.0335253700613976,-48.8361434936523,28.2124691009521,0.165490463376045,353.973175048828,23.8005199432373,174.176895141602,0.206977441906929,46.9614791870117,4.00603342056274,0.147938370704651,23.7415237426758,0.793022572994232,667.349060058594,0.279147744178772,0.499844968318939,0.500155031681061,420.893432617188,-0.990173935890198,420.632507324219,0.9895601272583
-InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,300.058044433594,-0.0335809141397476,0.0349395126104355,-17.8017101287842,18.5219211578369,0.172782838344574,220.042846679688,32.5665550231934,75.9222717285156,0.143218785524368,41.7934455871582,0.213732734322548,0.176959216594696,9.81872844696045,0.85678118467331,454.191619873047,0.656685173511505,0.783012807369232,0.216987207531929,115.027931213379,-0.352484405040741,415.085968017578,1.2719634771347
-InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,194.183349609375,-0.0578351393342018,0.0348287709057331,-34.234806060791,20.6164665222168,0.185629174113274,232.667434692383,26.0173473358154,85.235336303711,0.143993720412254,46.9826545715332,4.44485855102539,0.091624528169632,12.2036666870117,0.856006264686584,506.702514648438,0.873603463172913,0.664023399353027,0.33597657084465,198.877243041992,-0.523850798606873,393.060607910156,1.0353376865387
-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%29,205.033752441406,-0.0417480319738388,0.0388344116508961,-20.3087310791016,18.8913726806641,0.237805634737015,168.191787719727,21.5501041412354,73.6267700195312,0.151352271437645,32.8678932189941,2.3094003200531,0.197957754135132,9.1898889541626,0.848647713661194,412.832824707031,0.560295403003693,0.710740804672241,0.289259225130081,140.712921142578,-0.414049655199051,345.746673583984,1.01736426353455
-InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,24.8315906524658,-0.0724102556705475,0.0336955599486828,-39.6070213317871,18.4308242797852,0.255750954151154,156.385208129883,15.3192768096924,94.8662338256836,0.173436120152473,38.3207244873047,6.13998746871948,0.208745092153549,10.0813074111938,0.826563894748688,452.114593505859,0.0787770226597786,0.522698760032654,0.477301210165024,261.074615478516,-0.69220507144928,285.906188964844,0.758042752742767
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,28.4893283843994,-0.107718713581562,0.0791256427764893,-40.3913040161133,29.6697540283203,0.436360239982605,75.6426391601562,4.65762090682983,159.07795715332,0.424241632223129,9.3043794631958,17.323299407959,0.369782209396362,11.1252727508545,0.575758337974548,215.892211914062,6.82631206512451,0.537988781929016,0.462011218070984,173.240417480469,-0.349617719650269,201.729751586914,0.407112240791321
-InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,-143.217391967773,-0.104427263140678,0.0519652329385281,-61.9023246765137,30.803918838501,0.153782457113266,133.245529174805,14.8512420654297,253.128860473633,0.427020341157913,39.0327568054199,4.30071783065796,0.119678124785423,18.2599277496338,0.572979629039764,339.650512695312,1.1479332447052,0.379198402166367,0.620801568031311,367.998382568359,-1.38871729373932,224.780990600586,0.848257184028625
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,-28.4850082397461,-0.158879488706589,0.0715984106063843,-51.3182563781738,23.1263675689697,0.278557449579239,47.5645217895508,6.28882789611816,260.230865478516,0.805665493011475,12.91517162323,7.9567985534668,0.240680664777756,7.4698429107666,0.194334506988525,62.770263671875,3.1638765335083,0.455905705690384,0.544094264507294,175.743072509766,-0.640939950942993,147.258071899414,0.537054300308228
-InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,-295.142578125,-0.0648615956306458,0.0290110055357218,-68.0968551635742,30.4580574035645,0.190818324685097,396.191314697266,25.602897644043,147.219619750977,0.140225276350975,66.9191055297852,3.18449354171753,0.126416519284248,31.9772872924805,0.859774708747864,902.659790039062,0.023853775113821,0.359439760446548,0.640560209751129,672.510986328125,-1.20442748069763,377.368408203125,0.675844490528107
-InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,340.060791015625,-0.0291900765150785,0.0488238036632538,-21.3798141479492,35.7602310180664,0.183797463774681,392.766143798828,33.4125900268555,61.0700836181641,0.0833795964717865,58.1074104309082,2.06756567955017,0.0996808037161827,26.1920223236084,0.916620373725891,671.3642578125,1.80821764469147,0.732144236564636,0.267855793237686,196.186782836914,-0.565200567245483,536.24755859375,1.5448921918869
-InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,210.985641479492,-0.0222442038357258,0.0254917200654745,-7.9288067817688,9.08636379241943,0.344212561845779,101.128318786621,14.7364835739136,0.0,0.0,21.5635166168213,2.12895846366882,0.0949890539050102,3.23877716064453,1.0,356.443725585938,2.20011615753174,0.795959234237671,0.204040735960007,72.7290420532227,-0.0965748652815819,283.714691162109,0.37673681974411
-InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,63.7630500793457,-0.113322302699089,0.0579320266842842,-43.3116912841797,22.1415729522705,0.230950638651848,85.2231979370117,14.7640695571899,206.822067260742,0.541136860847473,24.7579307556152,5.93264484405518,0.164570897817612,8.46249103546143,0.458863139152527,175.37712097168,1.05063319206238,0.583415985107422,0.416584014892578,159.218063354492,-0.671917140483856,222.981109619141,0.941003918647766
-InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,-90.661880493164,-0.111809693276882,0.0183328203856945,-31.8270454406738,5.21850538253784,0.336679548025131,27.6102504730225,6.72603511810303,0.0,0.0,15.1539649963379,21.8762626647949,0.192337721586227,1.48546695709229,1.0,284.653717041016,0.0,0.340750575065613,0.659249424934387,187.657806396484,-0.335362941026688,96.9959182739258,0.173341244459152
-InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,197.911193847656,-0.0465240217745304,0.0409754700958729,-31.3605442047119,27.620418548584,0.178386002779007,293.889801025391,27.8389339447021,103.997955322266,0.154283136129379,46.8970680236816,0.391177773475647,0.144389986991882,18.6181526184082,0.845716834068298,570.074096679688,0.43592357635498,0.646802663803101,0.353197306394577,238.080444335938,-0.680872917175293,435.991638183594,1.24686801433563
-InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,244.076843261719,-0.046771377325058,0.0296480432152748,-27.0838146209717,17.1682376861572,0.182858094573021,238.328521728516,27.676139831543,80.9806365966797,0.139846473932266,46.1018600463867,2.5569269657135,0.170403689146042,9.94157886505127,0.860153555870056,498.087493896484,0.385845571756363,0.710749685764313,0.289250314235687,167.495651245117,-0.498453378677368,411.572479248047,1.22480618953705
-InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,228.9892578125,-0.0585754849016666,0.0410106964409351,-42.7239952087402,29.9125270843506,0.120415985584259,349.510681152344,38.4851417541504,54.1086959838867,0.0741841495037079,53.0148582458496,0.528113842010498,0.133031189441681,21.8177051544189,0.925815880298615,675.274841308594,0.0,0.656974494457245,0.343025475740433,250.197143554688,-1.00381934642792,479.186401367188,1.92255032062531
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,41.3370742797852,-0.0652334094047546,0.0321433916687965,-26.0321273803711,12.8271827697754,0.363700062036514,87.8729629516602,13.4176559448242,25.8588085174561,0.0647990927100182,25.3783435821533,4.76457166671753,0.110492341220379,5.11883163452148,0.935200929641724,373.202453613281,0.555973589420319,0.551792919635773,0.44820711016655,178.862091064453,-0.427076756954193,220.199172973633,0.525779068470001
-InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,42.2804527282715,-0.0646680742502213,0.0503357574343681,-40.9642677307129,31.8854007720947,0.231354102492332,214.023513793945,13.9148626327515,93.2240295410156,0.14716774225235,32.4251365661621,5.91006565093994,0.202693626284599,20.1979427337646,0.85283225774765,540.230224609375,1.63823139667511,0.533372938632965,0.466627061367035,295.5869140625,-0.656060099601746,337.867370605469,0.749902248382568
-InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,118.085357666016,-0.0516145601868629,0.0349071361124516,-29.685998916626,20.0767631530762,0.232245922088623,199.355743408203,17.1944847106934,40.312858581543,0.0700913071632385,40.0035171508789,6.7102427482605,0.0737694799900055,11.5471048355103,0.929908692836761,534.834899902344,2.02196383476257,0.602656543254852,0.397343456745148,228.531204223633,-0.45119246840477,346.616577148438,0.684330105781555
-InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,-248.851989746094,-0.097192831337452,0.0313633531332016,-54.8369216918945,17.6954383850098,0.239022552967072,88.9629669189453,9.07924175262451,68.8345794677734,0.122002243995667,41.5647583007812,2.89301347732544,0.145342662930489,9.98389911651611,0.877997756004333,495.372894287109,3.03843712806702,0.279467672109604,0.720532357692719,406.529724121094,-1.07778453826904,157.677749633789,0.418032467365265
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,15.4016580581665,-0.12460283190012,0.0674133151769638,-30.103588104248,16.2868099212646,1.0,31.044885635376,1.7532069683075,113.09733581543,0.468125224113464,3.52679300308228,113.09733581543,0.62640368938446,3.93483352661133,0.531874775886536,128.498992919922,32.6617317199707,0.531874775886536,0.468125224113464,113.09733581543,-0.12460283190012,128.498992919922,0.141571313142776
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,273.348205566406,-0.0277832336723804,0.0229679755866528,-15.1424598693848,12.5180406570435,0.320509254932404,223.014556884766,31.0365180969238,17.5490264892578,0.0321987792849541,37.5894813537598,2.83872699737549,0.218497395515442,6.82260179519653,0.967801213264465,527.472473144531,0.144439846277237,0.750768303871155,0.249231725931168,135.836654663086,-0.250082701444626,409.184875488281,0.753331780433655
-InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,-39.7271308898926,-0.0702411830425262,0.030896233394742,-40.6186599731445,17.8664932250977,0.170457869768143,155.713897705078,23.4058971405029,16.9508228302002,0.0293127819895744,40.394100189209,0.0,0.266108602285385,10.3317308425903,0.970687210559845,561.323303222656,4.51075983047485,0.465650260448456,0.534349739551544,309.000640869141,-0.836926698684692,269.273498535156,0.729325950145721
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,-22.1290187835693,-0.0746516957879066,0.0257790964096785,-25.4971084594727,8.80478954315186,0.340854078531265,54.5483360290527,7.39924192428589,0.0,0.0,15.4007577896118,20.9710292816162,0.193016529083252,3.00725507736206,1.0,341.547637939453,0.0,0.467604786157608,0.532395243644714,181.838333129883,-0.267073810100555,159.70930480957,0.23457196354866
-InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,124.959632873535,-0.072316013276577,0.0683664679527283,-29.9977912902832,28.3594589233398,0.186088606715202,111.953468322754,14.2320699691772,112.567192077637,0.271366983652115,23.8279304504395,6.59335660934448,0.126693531870842,11.7639389038086,0.728632986545563,302.248138427734,5.28032541275024,0.650620818138123,0.3493792116642,144.927856445312,-0.522324740886688,269.887481689453,0.972683370113373
-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%2C1-2H3,160.850158691406,-0.0402517542243004,0.031895786523819,-23.9665412902832,18.9912624359131,0.268412441015244,225.146514892578,30.3633117675781,46.232234954834,0.077646940946579,46.1426887512207,2.01039361953735,0.182991549372673,11.3077020645142,0.922353088855743,549.183837890625,4.90593862533569,0.635073781013489,0.364926248788834,217.282943725586,-0.437243342399597,378.133117675781,0.760925769805908
-InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,-112.036842346191,-0.110834866762161,0.0448263064026833,-64.1560287475586,25.9474086761475,0.197985962033272,135.103912353516,12.1688280105591,235.333389282227,0.406558007001877,36.9111709594727,7.82612085342407,0.138943001627922,15.0194854736328,0.593442022800446,343.509948730469,3.52624320983887,0.403223514556885,0.596776485443115,345.440093994141,-0.86510819196701,233.403259277344,0.584527015686035
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,,,,,,,,14.0319995880127,,,7.51800012588501,,,,,,,,,,,,
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,80.6037673950195,-0.0537246242165565,0.0599197149276733,-16.2345237731934,18.1065578460693,0.595431268215179,57.8349075317383,6.559241771698,72.5693588256836,0.240152508020401,15.3627576828003,20.5012626647949,0.35981348156929,5.47144556045532,0.759847521781921,229.610961914062,13.7227153778076,0.633370339870453,0.36662968993187,110.788276672363,-0.221911653876305,191.392044067383,0.383363008499146
-InChI%3D1S%2FCBrN%2Fc2-1-3,129.362106323242,-0.0659473463892937,0.0598488673567772,-18.8719444274902,17.1267623901367,1.0,59.4553108215332,1.95000004768372,149.319076538086,0.521790266036987,5.90999984741211,78.4023742675781,0.996429562568665,4.9011116027832,0.478209733963013,136.847778320312,70.6635055541992,0.726025700569153,0.27397432923317,78.4023742675781,-0.0659473463892937,207.76448059082,0.174758955836296
-InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,-85.0644302368164,-0.085430957376957,0.0267565008252859,-63.4176788330078,19.8620662689209,0.123779602348804,243.951675415039,27.1606903076172,88.8935089111328,0.119749844074249,50.9133071899414,1.28666245937347,0.164221227169037,14.7441415786743,0.88025015592575,653.433227539062,0.0,0.442704170942307,0.557295799255371,413.695587158203,-1.41414070129395,328.631134033203,1.12336385250092
-InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,385.196655273438,-0.0240744799375534,0.0455765947699547,-25.1809768676758,47.6713600158691,0.199832320213318,748.468078613281,27.8389339447021,45.3003578186035,0.0433097779750824,51.3750686645508,2.69184184074402,0.0975745990872383,49.8624038696289,0.956690192222595,1000.66107177734,0.33140766620636,0.68413519859314,0.315864771604538,330.382385253906,-0.541823089122772,715.579040527344,1.17354083061218
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,239.393539428711,-0.0445614531636238,0.0385147966444492,-31.1454448699951,26.9192409515381,0.170793071389198,327.913238525391,27.6121406555176,102.370971679688,0.146467626094818,49.9838600158691,2.18393278121948,0.161237567663193,18.8147296905518,0.853532373905182,596.561462402344,1.88123118877411,0.671256542205811,0.328743427991867,229.769454956055,-0.60009503364563,469.162994384766,1.22532558441162
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,149.721267700195,-0.016327140852809,0.0321821495890617,-5.38462972640991,10.6135520935059,0.139904662966728,79.0715408325195,10.9320697784424,0.0,0.0,20.7479305267334,4.71219968795776,0.140554934740067,3.50030946731567,1.0,329.796234130859,2.75489544868469,0.726990580558777,0.273009449243546,90.0374908447266,-0.120482534170151,239.758758544922,0.320830166339874
-InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,167.199615478516,-0.0561899244785309,0.0401240922510624,-51.0484199523926,36.4526481628418,0.1882134526968,488.634307861328,31.2973823547363,194.139434814453,0.213692799210548,53.0266189575195,7.82575416564941,0.142104625701904,33.1171493530273,0.786307215690613,714.358337402344,0.902737736701965,0.592019855976105,0.407980173826218,370.649047851562,-0.850741684436798,537.848693847656,1.2345107793808
-InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,263.468872070312,-0.023915147408843,0.0309740640223026,-20.9032573699951,27.073169708252,0.18506233394146,497.133575439453,29.7637615203857,40.0258522033691,0.0457930639386177,52.0762405395508,5.35242605209351,0.0738453194499016,23.6635570526123,0.954206943511963,834.033508300781,2.40303993225098,0.65071564912796,0.349284321069717,305.295227050781,-0.460008680820465,568.764099121094,0.856994867324829
-InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,31.3986797332764,-0.0875801742076874,0.0298190843313932,-60.1729316711426,20.4875335693359,0.133786827325821,246.812896728516,29.0723114013672,127.375549316406,0.185391873121262,48.8056869506836,1.82503628730774,0.128960177302361,14.0761871337891,0.814608097076416,559.685546875,0.121668711304665,0.522849977016449,0.477150022983551,327.831207275391,-1.12177801132202,359.229888916016,1.22921848297119
-InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,322.321380615234,-0.0320501364767551,0.0342544354498386,-24.1264781951904,25.7858142852783,0.136676371097565,404.651000976562,41.9154167175293,65.8776245117188,0.0875132754445076,69.418586730957,0.537149548530579,0.123581647872925,19.4108638763428,0.912486732006073,686.895385742188,0.0932754278182983,0.714089393615723,0.2859106361866,215.225799560547,-0.679510235786438,537.547180175781,1.6971423625946
-InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,23.7114734649658,-0.0855490192770958,0.0476157106459141,-49.4443321228027,27.5202102661133,0.190706938505173,173.873916625977,26.2766914367676,187.179321289062,0.323859304189682,37.2053108215332,6.49561595916748,0.280305474996567,15.9057159423828,0.676140666007996,390.785583496094,0.687587916851044,0.520512878894806,0.479487091302872,277.126708984375,-0.875434398651123,300.838195800781,0.950338184833527
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,-162.618026733398,-0.0910608619451523,0.0261111222207546,-61.9452171325684,17.7623977661133,0.148298472166061,176.066589355469,38.324104309082,42.7324600219727,0.0628176778554916,50.9798965454102,0.836227655410767,0.239105775952339,12.0830783843994,0.937182307243347,637.529235839844,2.10750961303711,0.380473911762238,0.619526088237762,421.439880371094,-1.17644727230072,258.821838378906,0.722499847412109
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,95.3519592285156,-0.0504361838102341,0.0339638255536556,-24.5950736999512,16.562370300293,0.185682743787766,142.149063110352,22.9157257080078,55.4758377075195,0.113762192428112,34.1842727661133,3.82324838638306,0.158848136663437,8.07659721374512,0.886237800121307,432.171569824219,0.329706937074661,0.597767293453217,0.402232676744461,196.147720336914,-0.600190341472626,291.499664306641,0.891956806182861
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,,,,,,,,15.9924840927124,,,40.0155143737793,,,,,,,,,,,,
-InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,-114.608497619629,-0.0985659137368202,0.0359982177615166,-40.1343765258789,14.6578674316406,0.288455873727798,59.5657234191895,10.1644487380981,79.5109939575195,0.195270851254463,26.0575504302979,7.52484512329102,0.183672919869423,5.9684362411499,0.804729163646698,327.672119140625,4.27857208251953,0.359266638755798,0.640733361244202,260.895812988281,-0.765569031238556,146.287307739258,0.429263472557068
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,225.039688110352,-0.0272226687520742,0.0195230692625046,-16.5745124816895,11.8866138458252,0.297245770692825,253.856628417969,35.4977607727051,34.8702239990234,0.0572723001241684,43.9702377319336,2.88664054870605,0.288928955793381,7.23716115951538,0.94272768497467,573.979431152344,0.381998628377914,0.684807300567627,0.315192729234695,191.904983520508,-0.329361021518707,416.944671630859,0.715590178966522
-InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,-1.59021854400635,-0.0714441761374474,0.0447537936270237,-45.9719085693359,28.7975521087646,0.199650287628174,206.512725830078,20.9144840240479,107.903739929199,0.16769140958786,44.4695167541504,6.93669271469116,0.164366856217384,18.5302505493164,0.83230859041214,535.562438964844,0.132191672921181,0.498764336109161,0.501235663890839,322.528198242188,-0.899079918861389,320.937957763672,0.894647002220154
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,213.348236083984,-0.0724431499838829,0.0425775237381458,-32.5543365478516,19.1333904266357,0.261304616928101,148.907135009766,24.6104831695557,122.10311126709,0.271715998649597,29.7375164031982,12.3754787445068,0.164815425872803,8.59811878204346,0.728284001350403,327.274597167969,3.96326160430908,0.737381875514984,0.262618154287338,118.014739990234,-0.349597156047821,331.362976074219,0.981602430343628
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,91.1975860595703,-0.0573814325034618,0.0442513041198254,-16.1630783081055,12.4646129608154,0.413182497024536,52.5153770446777,10.8192415237427,35.7257995605469,0.126832127571106,14.3807582855225,4.73382997512817,0.206047922372818,3.51100516319275,0.873167872428894,245.952041625977,1.34782528877258,0.661882758140564,0.338117212057114,95.2401275634766,-0.21768756210804,186.437713623047,0.426135182380676
-InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,142.06867980957,-0.0629272758960724,0.0604629069566727,-29.2261028289795,28.0815467834473,0.166862040758133,140.844818115234,17.05810546875,91.685417175293,0.197409600019455,33.1018943786621,4.64911031723022,0.113383643329144,13.0422658920288,0.802590429782867,372.757141113281,2.56596899032593,0.652945399284363,0.34705463051796,161.186935424805,-0.579720854759216,303.255615234375,1.09068143367767
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,260.400268554688,-0.0384512096643448,0.0202161855995655,-36.8408241271973,19.3695049285889,0.160772353410721,583.742858886719,51.6626930236816,88.8731842041016,0.0927580147981644,69.9333038330078,0.0274716839194298,0.13330814242363,18.5582828521729,0.907242000102997,869.245483398438,0.398274302482605,0.635891437530518,0.36410853266716,348.859191894531,-0.714130282402039,609.259460449219,1.24718129634857
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,-314.232788085938,-0.107067659497261,0.0170113425701857,-48.1077346801758,7.64355134963989,0.143447697162628,30.348949432373,3.35599994659424,0.0,0.0,24.1639995574951,5.79693746566772,0.203607723116875,3.43440723419189,1.0,449.320861816406,1.10134840011597,0.150324746966362,0.849675238132477,381.776824951172,-0.749754428863525,67.5440444946289,0.13264673948288
-InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,142.86572265625,-0.0571429766714573,0.0498020127415657,-35.0060539245605,30.5089435577393,0.177508667111397,231.402328491211,23.2341041564941,121.238708496094,0.197906941175461,44.2058944702148,6.70831060409546,0.153090953826904,18.689920425415,0.802093088626862,491.365936279297,1.09770691394806,0.616605162620544,0.383394837379456,234.86946105957,-0.70332396030426,377.735198974609,1.13113987445831
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,-160.74983215332,-0.0955814942717552,0.0369753465056419,-51.4592781066895,19.9068298339844,0.343726724386215,101.654808044434,11.6684494018555,77.7491226196289,0.144412785768509,33.9695510864258,14.6932096481323,0.255542010068893,10.7174634933472,0.855587244033813,460.632049560547,8.94457054138184,0.3507100045681,0.649289965629578,349.565521240234,-0.686993718147278,188.815673828125,0.371075451374054
-InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,390.427886962891,-0.0200848337262869,0.0303749833256006,-13.1620483398438,19.9054164886475,0.201108053326607,342.652069091797,39.260555267334,26.3273639678955,0.0401746556162834,47.5854454040527,0.378003716468811,0.269239515066147,13.0444717407227,0.959825336933136,628.995361328125,0.0,0.797889769077301,0.202110216021538,132.447418212891,-0.294993609189987,522.875305175781,1.16457438468933
-InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,9.11229610443115,-0.0718805864453316,0.0296071786433458,-57.7568664550781,23.7897052764893,0.114997953176498,326.476165771484,34.1895523071289,99.471092224121,0.123795501887798,68.8864440917969,1.15935397148132,0.154644533991814,19.1152973175049,0.876204490661621,704.040283203125,0.0,0.505670309066772,0.494329690933228,397.199523925781,-1.33203983306885,406.311828613281,1.36259865760803
-InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,323.249786376953,-0.0358522348105907,0.0299303736537695,-26.4567050933838,22.086742401123,0.220047265291214,391.544860839844,37.5862083435059,62.9315986633301,0.0852804034948349,61.1297912597656,4.38042068481445,0.155232846736908,16.2986335754395,0.914719581604004,675.005798339844,0.644406020641327,0.719022512435913,0.280977487564087,207.343811035156,-0.480996489524841,530.593566894531,1.23087191581726
-InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,159.519989013672,-0.0577604547142982,0.0486886128783226,-38.6707572937012,32.5971412658691,0.164231076836586,277.516174316406,25.3321056365967,139.300384521484,0.208065569400787,45.0078964233398,3.58266973495483,0.141639798879623,21.8238620758057,0.791934430599213,530.201965332031,2.42763757705688,0.619133234024048,0.38086673617363,254.991165161133,-0.755172967910767,414.511169433594,1.2276017665863
-InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,71.8175582885742,-0.0849275812506676,0.0407958924770355,-39.2182579040527,18.8389186859131,0.289340764284134,123.204681396484,13.630069732666,98.1453170776367,0.212534800171852,29.1519298553467,9.02290630340576,0.182179838418961,8.69952487945557,0.787465214729309,363.639373779297,2.24481654167175,0.577760875225067,0.422239124774933,194.98356628418,-0.508446991443634,266.801116943359,0.695721387863159
-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,-9.88515186309814,-0.0717399418354034,0.0357423238456249,-34.0729293823242,16.9758396148682,0.294774770736694,110.441566467285,15.0720701217651,77.5330047607422,0.163244336843491,29.869930267334,10.342456817627,0.19381158053875,8.06268501281738,0.836755633354187,397.417633056641,4.28322172164917,0.489593505859375,0.510406494140625,242.417892456055,-0.580682277679443,232.532730102539,0.557003617286682
-InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,234.02619934082,-0.0222100559622049,0.0358362346887589,-11.2109050750732,18.0889530181885,0.211505696177483,186.459274291992,19.6981048583984,34.9548988342285,0.0692495554685593,37.94189453125,1.38291728496552,0.191964387893677,9.13070774078369,0.93075042963028,469.812194824219,1.5877366065979,0.731816053390503,0.268183976411819,135.37043762207,-0.287247329950333,369.396636962891,0.783835828304291
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,171.170974731445,-0.0478819571435452,0.0288572274148464,-24.803165435791,14.9482316970825,0.260256469249725,178.49919128418,27.1381397247314,36.2535934448242,0.0699867606163025,42.8598594665527,2.61636853218079,0.163890078663826,7.74328088760376,0.930013239383698,481.752899169922,0.0,0.665220856666565,0.334779113531113,173.417755126953,-0.469266980886459,344.588745117188,0.93245416879654
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,243.58479309082,-0.0486094057559967,0.0474544912576675,-21.9537525177002,21.4321517944336,0.259790599346161,156.993316650391,17.8808975219727,88.4177017211914,0.195772081613541,30.7391014099121,6.59210014343262,0.163485750555992,9.67952919006348,0.804227888584137,363.218200683594,3.47920727729797,0.769669413566589,0.230330571532249,104.02555847168,-0.308703482151031,347.6103515625,1.03155922889709
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,-87.3448791503906,-0.118918165564537,0.0297390017658472,-33.1475296020508,8.28951930999756,0.381202846765518,26.6752910614014,6.17082786560059,91.6397705078125,0.328761547803879,13.911171913147,8.76097297668457,0.356867551803589,2.31064033508301,0.671238481998444,187.102584838867,1.01007032394409,0.343323260545731,0.656676709651947,183.04362487793,-0.565687417984009,95.6987380981445,0.295752316713333
-InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,138.90364074707,-0.0460488498210907,0.0336190760135651,-38.5904426574707,28.173885345459,0.176493629813194,409.352325439453,30.7508983612061,52.7085189819336,0.0628955364227295,43.8331031799316,3.15654039382935,0.285794585943222,23.6106376647949,0.93710446357727,785.32421875,3.32721996307373,0.582874834537506,0.417125165462494,349.564544677734,-0.669772148132324,488.468200683594,0.935914099216461
-InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,325.814239501953,-0.0646257922053337,0.0427688620984554,-48.2704086303711,31.9449920654297,0.120742648839951,400.624877929688,41.123348236084,165.937805175781,0.222162261605263,51.2346534729004,1.27572560310364,0.0951560586690903,23.8604068756104,0.777837753295898,580.98388671875,0.553618013858795,0.718104660511017,0.281895309686661,210.553726196289,-0.82269811630249,536.367980957031,2.09575438499451
-InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,123.759170532227,-0.0928866118192673,0.0501969642937183,-47.0035667419434,25.401252746582,0.142010137438774,159.347045898438,24.1697254180908,187.077926635742,0.369696080684662,42.8522758483887,1.88868224620819,0.117212854325771,12.8538379669189,0.630303919315338,318.953735351562,0.353873878717422,0.62228399515152,0.377715975046158,191.136245727539,-0.923080384731293,314.895416259766,1.52076745033264
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,242.189483642578,-0.0310264639556408,0.0276615303009748,-17.071985244751,15.2204656600952,0.286376029253006,218.01286315918,27.8825531005859,26.9410057067871,0.0489623248577118,34.6754455566406,2.73214745521545,0.154194787144661,8.37490177154541,0.951037645339966,523.298461914062,0.0,0.720076441764832,0.279923588037491,154.025009155273,-0.381621330976486,396.214477539062,0.98168408870697
-InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,350.175170898438,-0.0528375990688801,0.0378340668976307,-85.0485382080078,60.8985252380371,0.0711168125271797,1577.26550292969,68.7759704589844,280.616241455078,0.174336791038513,110.226028442383,1.03089094161987,0.0518570058047771,98.023582458496,0.825663208961487,1329.00524902344,0.273979932069778,0.608775615692139,0.391224384307861,629.723205566406,-2.15738773345947,979.898376464844,3.35706353187561
-InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,346.268341064453,-0.0270744673907757,0.0180654879659414,-28.2446975708008,18.8463268280029,0.174398750066757,724.774291992188,61.6367645263672,46.7587928771973,0.0448214896023273,91.6392364501953,0.293034046888351,0.135615482926369,19.6609153747559,0.955178499221802,996.4638671875,0.0767686367034912,0.665960907936096,0.334039092063904,348.477142333984,-0.648700833320618,694.745483398438,1.29328989982605
-InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,382.519378662109,-0.0250612013041973,0.0345646776258945,-19.0674705505371,26.298059463501,0.166080102324486,434.953216552734,37.4453468322754,40.3632659912109,0.0530511848628521,44.2586517333984,1.60812270641327,0.159015119075775,20.0085182189941,0.946948826313019,720.473022460938,0.875987589359283,0.751380860805511,0.248619109392166,189.158432006836,-0.462037056684494,571.677795410156,1.39637625217438
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,-36.1736793518066,-0.0996629074215889,0.0598866753280163,-36.1765823364258,21.7382297515869,0.266473144292831,59.3153343200684,8.2048282623291,174.013809204102,0.479390829801559,19.1531715393066,13.2956695556641,0.309746861457825,7.89074802398682,0.520609200000763,188.975631713867,3.08793520927429,0.450172543525696,0.549827456474304,199.581558227539,-0.535301387310028,163.40788269043,0.438279300928116
-InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,-54.4674110412598,-0.0598486661911011,0.0286812502890825,-22.8271942138672,10.9394655227661,0.254386872053146,62.3514442443848,6.048828125,0.0,0.0,18.1111717224121,18.10622215271,0.246834740042686,4.17247915267944,1.0,381.415252685547,1.44384729862213,0.428598284721375,0.571401715278625,217.941329956055,-0.29291307926178,163.473922729492,0.219708889722824
-InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,23.4388084411621,-0.0405332148075104,0.0280699487775564,-29.7955455780029,20.6339282989502,0.232919707894325,278.793212890625,26.450553894043,39.6487579345703,0.0539373084902763,47.3514442443848,2.30175137519836,0.127043545246124,15.1677875518799,0.946062684059143,695.440856933594,0.421569496393204,0.515942811965942,0.484057188034058,355.825408935547,-0.802675187587738,379.264221191406,0.855548739433289
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,334.968109130859,-0.0364110954105854,0.0413336418569088,-20.9651107788086,23.7994575500488,0.282865166664124,262.201995849609,19.634105682373,101.864486694336,0.176912873983383,32.0658950805664,9.87626266479492,0.246237322688103,13.7034664154053,0.823087155818939,473.924530029297,2.276686668396,0.79087746143341,0.209122523665428,120.410453796387,-0.240582048892975,455.378570556641,0.90985381603241
-InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,100.30046081543,-0.0642839148640633,0.0309470351785421,-42.8503036499023,20.62864112854,0.151633962988853,255.592819213867,29.9205532073975,114.686645507812,0.172052606940269,64.3554458618164,2.12031626701355,0.132530823349953,13.750617980957,0.82794737815857,551.892272949219,0.22506745159626,0.575235247612,0.424764752388,283.139251708984,-0.868045687675476,383.439697265625,1.17554593086243
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,50.8720893859863,-0.10318149626255,0.0749767050147057,-39.763729095459,28.8942642211914,0.300515115261078,84.0599975585938,15.4172420501709,181.745391845703,0.47160467505455,15.7367582321167,6.75252199172974,0.292862862348557,11.1351718902588,0.528395295143127,203.631164550781,9.13146018981934,0.566003084182739,0.433996915817261,167.252227783203,-0.464209347963333,218.124313354492,0.605405032634735
-InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,225.068801879883,-0.022285345941782,0.0228009726852179,-13.9739789962769,14.2973022460938,0.285534173250198,267.158996582031,33.2229347229004,4.29887676239014,0.00685573928058147,47.7230682373047,0.146370410919189,0.198510691523552,8.96509265899658,0.993144273757935,622.7490234375,0.174969911575317,0.679467022418976,0.320533007383347,200.989547729492,-0.360762029886246,426.058349609375,0.764744639396667
-InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,6.77707004547119,-0.142742201685905,0.0784286633133888,-53.6598701477051,29.4830265045166,0.185113176703453,71.9323348999023,18.8016567230225,286.929748535156,0.763270199298859,19.3543434143066,6.62666940689087,0.181984648108482,11.0833053588867,0.236729770898819,88.991828918457,0.360908210277557,0.509013950824738,0.490986049175262,184.572250366211,-0.876977503299713,191.349319458008,0.909178137779236
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,-40.4572601318359,-0.0545152388513088,0.0281864423304796,-32.7491416931152,16.9325466156006,0.362886160612106,168.288497924805,15.3048982620239,99.2382888793945,0.165195137262344,28.5391025543213,11.6780824661255,0.219309434294701,10.1719522476196,0.834804892539978,501.495452880859,4.66721391677856,0.466326802968979,0.533673226833344,320.595489501953,-0.529997706413269,280.138244628906,0.463115155696869
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,15.5067129135132,-0.0712477490305901,0.0493197441101074,-24.2539844512939,16.789306640625,0.317841172218323,60.581428527832,7.58844900131226,41.7046432495117,0.122510261833668,20.1315517425537,7.04897975921631,0.152903541922569,5.71537399291992,0.877489745616913,298.712890625,1.00019085407257,0.522776007652283,0.477223992347717,162.455413818359,-0.454009711742401,177.962127685547,0.497345894575119
-InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,-114.87084197998,-0.0817791074514389,0.0418308340013027,-49.4135360717773,25.2755222320557,0.198216676712036,147.843734741211,17.9776554107666,69.3977966308594,0.11485293507576,36.1203422546387,6.24335432052612,0.262347221374512,15.272274017334,0.885147035121918,534.834045410156,9.94300556182861,0.404944717884064,0.595055282115936,359.551330566406,-0.685095012187958,244.68049621582,0.466218203306198
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,,,,,,,,47.8105545043945,,,55.3830337524414,,,,,,,,,,,,
-InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,168.748687744141,-0.0235251765698195,0.0227655731141567,-16.904468536377,16.3586406707764,0.287156075239182,318.799713134766,32.2553825378418,13.1002779006958,0.0182310566306114,50.6206169128418,1.51290762424469,0.0722443535923958,11.7548170089722,0.98176896572113,705.468994140625,0.0,0.617419898509979,0.382580101490021,274.910308837891,-0.492620021104813,443.658996582031,0.795005857944489
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,-100.587646484375,-0.0122147714719176,0.0169048793613911,-6.69813776016235,9.27002334594727,0.389582335948944,122.772094726562,21.6384830474854,1.5904313325882,0.00290032173506916,32.361515045166,0.481914192438126,0.156112372875214,5.08334493637085,0.997099697589874,546.773315429688,0.584233283996582,0.408283829689026,0.591716170310974,324.475708007812,-0.407435864210129,223.888061523438,0.281130522489548
-InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,287.529998779297,-0.0331603549420834,0.0436260402202606,-15.8945579528809,20.9110145568848,0.24507962167263,183.785842895508,24.893726348877,80.3045654296875,0.167537078261375,36.9262733459473,5.50689601898193,0.213337615132332,10.023154258728,0.832462906837463,399.019561767578,0.925866842269897,0.799932718276978,0.200067281723022,95.897071838379,-0.265650659799576,383.427062988281,1.06215596199036
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,-27.4367561340332,-0.0946730375289917,0.0616195015609264,-36.2352714538574,23.584321975708,0.266094893217087,67.9948272705078,8.11324214935303,135.255874633789,0.353387296199799,21.7287578582764,7.20675468444824,0.237287178635597,9.02669143676758,0.646612703800201,247.485321044922,3.43268656730652,0.464157551527023,0.535842418670654,205.088973999023,-0.659783065319061,177.652221679688,0.571517467498779
-InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,126.71216583252,-0.0520615130662918,0.0346226133406162,-32.0228385925293,21.2962379455566,0.247503951191902,228.141754150391,25.0737266540527,27.7262077331543,0.0450762137770653,44.0042724609375,3.11549520492554,0.0831072181463242,13.099235534668,0.954923808574677,587.369995117188,1.74657678604126,0.603001892566681,0.396998107433319,244.192016601562,-0.589269578456879,370.904174804688,0.895043790340424
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,20.877420425415,-0.0530903302133083,0.0275636222213507,-17.1956043243408,8.92767333984375,0.631549954414368,55.83447265625,3.69962096214294,0.0,0.0,7.70037889480591,52.8239517211914,0.369666755199432,2.89161396026611,1.0,323.893341064453,10.6474771499634,0.532228827476501,0.467771142721176,151.507949829102,-0.103349409997463,172.385375976562,0.117590703070164
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,-13.8794584274292,-0.0442755818367004,0.0302119590342045,-18.0559101104736,12.3206615447998,0.197343394160271,80.323371887207,8.90844917297363,0.0,0.0,24.9715518951416,9.40807342529297,0.208939373493195,5.02445697784424,1.0,407.807434082031,1.14332985877991,0.482982814311981,0.517017185688019,210.843444824219,-0.331924736499786,196.963989257812,0.310074687004089
-InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,116.386367797852,-0.0513994991779327,0.0531082823872566,-24.3800201416016,25.1905364990234,0.256106972694397,140.094100952148,15.4188632965088,81.2895126342773,0.171379685401917,29.94313621521,4.71168899536133,0.168443113565445,11.9484786987305,0.828620314598083,393.034576416016,5.842848777771,0.622686564922333,0.37731346487999,178.968856811523,-0.493922472000122,295.355224609375,0.815128326416016
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,-204.855407714844,-0.091426931321621,0.0341731496155262,-41.087272644043,15.3574180603027,0.16666667163372,54.9492111206055,2.51999998092651,0.0,0.0,23.6399993896484,9.8576192855835,0.16666667163372,6.90162563323975,1.0,449.400115966797,0.849113583564758,0.272079050540924,0.727920949459076,327.127746582031,-0.548561573028564,122.272354125977,0.205038905143738
-InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,57.6492576599121,-0.0898140668869019,0.0466850437223911,-73.3229522705078,38.1130142211914,0.0964939370751381,356.775085449219,35.7324829101562,194.806442260742,0.238620519638062,49.543514251709,2.10499691963196,0.101156875491142,31.114933013916,0.761379480361938,621.579528808594,0.171787366271019,0.535307586193085,0.464692413806915,379.368377685547,-1.61272799968719,437.017639160156,1.85780000686646
-InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,-166.256759643555,-0.0688302218914032,0.056813683360815,-71.1080703735352,58.6938629150391,0.13219778239727,447.761962890625,30.2499332427979,212.870895385742,0.206051856279373,60.5060653686523,2.40949940681458,0.184516087174416,60.6362648010254,0.793948113918304,820.222900390625,12.6268539428711,0.419534534215927,0.580465495586395,599.67529296875,-1.36063873767853,433.418518066406,0.98340892791748
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-50.7433662414551,-0.059131383895874,0.02847545966506,-20.6875495910645,9.96234893798828,0.324440598487854,52.3236122131348,5.21282815933228,0.0,0.0,17.5871715545654,23.2880554199219,0.180951297283173,3.48540091514587,1.0,349.857360839844,0.921889185905457,0.427479922771454,0.572520077228546,200.300354003906,-0.23011676967144,149.556991577148,0.171819821000099
-InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,-150.156509399414,-0.110353901982307,0.0263435188680887,-51.4238128662109,12.2758159637451,0.245290100574493,73.5876159667969,11.786449432373,115.665618896484,0.248214825987816,29.4535503387451,0.461048513650894,0.214238375425339,5.72040748596191,0.751785159111023,350.324371337891,0.323400378227234,0.33888441324234,0.66111558675766,308.0732421875,-0.889797031879425,157.916732788086,0.456105321645737
-InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,108.599021911621,-0.0600459724664688,0.0319631509482861,-41.1119918823242,21.8843784332275,0.161188200116158,271.567626953125,28.3505191802979,107.044540405273,0.156343519687653,52.3634796142578,0.959405541419983,0.141150578856468,14.9836921691895,0.843656480312347,577.630676269531,0.18643781542778,0.579306960105896,0.420693039894104,288.038116455078,-0.867098808288574,396.637145996094,1.1940211057663
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,235.844635009766,-0.0147376181557775,0.0390850305557251,-4.85940027236938,12.8874158859253,0.58500200510025,93.2424087524414,13.5516910552979,8.98299121856689,0.0272436700761318,20.3283081054688,5.25506830215454,0.211803749203682,4.2493371963501,0.972756326198578,320.744659423828,5.46333122253418,0.857635498046875,0.142364501953125,46.9415130615234,-0.079695038497448,282.7861328125,0.48010066151619
-InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,-82.9812927246094,-0.0726997181773186,0.0360083691775799,-46.4241218566895,22.9939918518066,0.217134490609169,177.393280029297,18.0040702819824,96.2568664550781,0.150737315416336,27.2959308624268,12.6559791564941,0.2974873483181,14.6833562850952,0.849262654781342,542.316711425781,0.418693661689758,0.435026049613953,0.564973950386047,360.777435302734,-0.786920130252838,277.796142578125,0.605923116207123
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,137.151397705078,-0.0790180712938309,0.039303932338953,-36.1785125732422,17.9953498840332,0.234716936945915,136.211288452148,16.6800708770752,130.851028442383,0.285793840885162,27.4759292602539,5.02672290802002,0.218195930123329,8.23919105529785,0.714206159114838,327.000091552734,1.22829222679138,0.649777293205261,0.350222706794739,160.349868774414,-0.470205634832382,297.501251220703,0.87238472700119
-InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,-145.017532348633,-0.0937147587537766,0.0310362260788679,-63.3061447143555,20.965576171875,0.152720645070076,179.182220458984,25.929069519043,116.102493286133,0.171871408820152,46.8309288024902,3.98396849632263,0.185181498527527,14.162654876709,0.828128576278687,559.4169921875,0.0,0.392662227153778,0.607337772846222,410.268524169922,-1.36668634414673,265.2509765625,0.883603990077972
-InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,343.346954345703,-0.021819518879056,0.0361689664423466,-15.1312875747681,25.0822677612305,0.20518159866333,359.504913330078,36.357795715332,23.3241901397705,0.0336337946355343,65.0762023925781,0.771320760250092,0.0453237965703011,17.3939208984375,0.966366231441498,670.150634765625,0.136835739016533,0.747555434703827,0.252444535493851,175.063934326172,-0.461521804332733,518.410888671875,1.36668884754181
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,-155.336700439453,-0.0923226177692413,0.0279187709093094,-33.4702835083008,10.1215629577637,0.365066587924957,37.5586395263672,5.80882787704468,17.9659824371338,0.0495563931763172,21.3911724090576,6.55878019332886,0.15909019112587,3.6694324016571,0.950443625450134,344.570129394531,1.05066609382629,0.285763829946518,0.714236199855804,258.936401367188,-0.585289895534515,103.599708557129,0.234172791242599
-InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,208.576522827148,-0.074732780456543,0.0486746430397034,-47.8765716552734,31.182767868042,0.113970197737217,272.018676757812,37.4797248840332,176.083450317383,0.274856895208359,53.0762748718262,3.86243271827698,0.0998442396521568,19.9768295288086,0.725143074989319,464.553344726562,0.207237794995308,0.662788450717926,0.337211579084396,216.030151367188,-0.99042308330536,424.606658935547,1.94667387008667
-InChI%3D1S%2FCClN%2Fc2-1-3,-74.307861328125,-0.0789391025900841,0.0875321328639984,-17.1811599731445,19.051441192627,0.887264966964722,15.5993556976318,1.08000004291534,133.875015258789,0.615090787410736,5.03999996185303,55.1910171508789,1.0,4.14656162261963,0.384909212589264,83.7758026123047,71.6714782714844,0.329295694828033,0.670704305171967,145.979339599609,-0.178284078836441,71.6714782714844,0.0875321328639984
-InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,,,,,,,,30.7776908874512,,,44.8623085021973,,,,,,,,,,,,
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,43.3946228027344,-0.0284716002643108,0.0333030298352242,-10.1572141647339,11.8808212280273,0.20497927069664,71.3754119873047,8.74565601348877,0.0,0.0,19.4143447875977,4.93143606185913,0.130218967795372,4.23847103118896,1.0,356.748992919922,1.80908608436584,0.560819566249847,0.439180463552475,156.677185058594,-0.210261672735214,200.071807861328,0.268497496843338
-InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,267.169219970703,-0.0468228496611118,0.0303045958280563,-36.1039390563965,23.3671207427979,0.187507718801498,400.282257080078,30.2825546264648,91.0835037231445,0.118125319480896,48.5154457092285,3.54576444625854,0.164692342281342,18.0178070068359,0.881874680519104,679.99169921875,1.49165332317352,0.673244595527649,0.326755404472351,251.952972412109,-0.548710763454437,519.122192382812,1.13055992126465
-InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,207.233413696289,-0.0502330139279366,0.0386362746357918,-29.9732513427734,23.0536594390869,0.191090866923332,239.842544555664,25.4205188751221,92.9960021972656,0.155854612588882,40.2594795227051,3.93460273742676,0.164804816246033,13.7557573318481,0.84414541721344,503.688323974609,0.98993182182312,0.673654139041901,0.326345860958099,194.725448608398,-0.55611789226532,401.958862304688,1.14795744419098
-InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,24.3055286407471,-0.0780422315001488,0.0361342541873455,-37.2859573364258,17.2637329101562,0.257811635732651,119.936546325684,15.6680698394775,77.2025680541992,0.161590620875359,30.6719303131104,9.00151634216309,0.187083840370178,8.24803161621094,0.83840936422348,400.563842773438,0.353012084960938,0.525436639785767,0.474563390016556,226.730438232422,-0.614519536495209,251.03596496582,0.680396139621735
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,302.39306640625,-0.0236481372267008,0.0342285186052322,-9.013108253479,13.0456514358521,0.492011576890945,130.257690429688,21.8641395568848,41.9245223999023,0.109999425709248,31.7378597259521,9.80835151672363,0.263627767562866,4.97214126586914,0.890000581741333,339.20947265625,5.79699420928955,0.896701753139496,0.103298239409924,39.3704719543457,-0.0823367685079575,341.763519287109,0.714741349220276
-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%2C1-2H3,93.2263412475586,-0.0502092242240906,0.0298368576914072,-29.0265140533447,17.2490215301514,0.203916251659393,194.05387878418,26.6932773590088,27.6816120147705,0.0478828512132168,39.7507247924805,0.975626945495605,0.197927236557007,9.97185230255127,0.952117145061493,550.429565429688,1.04673397541046,0.580630123615265,0.419369876384735,242.442428588867,-0.634283244609833,335.668762207031,0.878184080123901
-InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,202.799652099609,-0.0422648042440414,0.033745639026165,-33.0849151611328,26.4161052703857,0.187189534306526,385.764190673828,24.336311340332,44.7465286254883,0.0571621097624302,44.9636878967285,4.11015892028809,0.226950168609619,20.6785411834717,0.94283789396286,738.054016113281,0.0,0.629534661769867,0.370465308427811,290.000457763672,-0.681261777877808,492.800109863281,1.15767359733582
-InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,-52.6664695739746,-0.0832969024777412,0.0495481714606285,-47.9173469543457,28.5030651092529,0.193226426839828,150.313400268555,15.6028633117676,183.030517578125,0.318170249462128,37.7391357421875,5.75600099563599,0.183146074414253,16.3966636657715,0.681829750537872,392.229156494141,3.51917481422424,0.45422375202179,0.54577624797821,313.963073730469,-0.971618950366974,261.296600341797,0.808632433414459
-InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,287.623382568359,-0.0223350040614605,0.0303325895220041,-13.1119995117188,17.8070678710938,0.175758108496666,256.746215820312,31.3837604522705,16.552267074585,0.028195159509778,41.336238861084,0.186354130506516,0.0939654260873795,10.4538269042969,0.971804857254028,570.50830078125,0.508274793624878,0.744969069957733,0.255030900239944,149.71858215332,-0.412435710430145,437.341949462891,1.20476317405701
-InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,342.348327636719,-0.0379454009234905,0.0361088439822197,-24.7163276672363,23.5200576782227,0.209462150931358,323.635498046875,30.6853466033936,69.314208984375,0.106413684785366,44.7106513977051,2.8513867855072,0.156036093831062,15.3201551437378,0.893586337566376,582.051330566406,0.323870241641998,0.762792766094208,0.23720720410347,154.508605957031,-0.424396902322769,496.856964111328,1.36474299430847
-InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,250.376098632812,-0.0375686623156071,0.0472099296748638,-19.5788631439209,24.6033973693848,0.21660353243351,201.039627075195,22.9341049194336,92.8330154418945,0.178131505846977,34.2658958435059,4.75600814819336,0.18855020403862,12.8220310211182,0.821868479251862,428.315765380859,0.818291664123535,0.740215539932251,0.259784430265427,135.386352539062,-0.39029198884964,385.762451171875,1.11207664012909
-InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,190.224624633789,-0.0350911319255829,0.0398721694946289,-25.559965133667,29.0424156188965,0.200762391090393,334.553344726562,34.1209335327148,80.2711639404297,0.110203824937344,43.1050682067871,2.22410178184509,0.265532582998276,21.1541519165039,0.889796197414398,648.117004394531,5.37325763702393,0.630579173564911,0.369420826435089,269.081756591797,-0.545776128768921,459.306396484375,0.931607067584991
-InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,141.448089599609,-0.052894402295351,0.0414157472550869,-35.4389152526855,27.7482891082764,0.164487555623055,271.830444335938,26.0173473358154,75.7516555786133,0.113063231110573,54.0226516723633,2.37867832183838,0.081189252436161,18.591178894043,0.886936783790588,594.242065429688,0.183199405670166,0.605559289455414,0.394440740346909,264.272796630859,-0.694054484367371,405.720886230469,1.06553685665131
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,-178.217361450195,-0.0900551825761795,0.033290408551693,-64.4328842163086,23.8186950683594,0.148889571428299,192.201751708984,22.1642761230469,135.823760986328,0.189835250377655,41.8937225341797,0.686913371086121,0.187391191720963,17.0418548583984,0.810164749622345,579.658508300781,2.71676540374756,0.375456482172012,0.62454354763031,446.849792480469,-1.39361941814423,268.632446289062,0.837801396846771
-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,-18.6455001831055,-0.0804985910654068,0.0287960413843393,-32.8010597229004,11.7336311340332,0.359549582004547,79.2186508178711,11.9988632202148,65.9130859375,0.161760315299034,28.1031360626221,12.4308309555054,0.226403653621674,4.78114652633667,0.838239669799805,341.560668945312,3.74135875701904,0.477120608091354,0.522879362106323,213.059616088867,-0.50606507062912,194.414123535156,0.461777746677399
-InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,116.455116271973,-0.057492658495903,0.0329434797167778,-40.8518905639648,23.4082660675049,0.136350870132446,293.820709228516,31.0859336853027,52.6717376708984,0.0741272419691086,54.9480667114258,0.368896216154099,0.181009367108345,16.6329402923584,0.92587274312973,657.886657714844,0.0,0.581946194171906,0.418053805828094,297.051635742188,-0.962317764759064,413.506774902344,1.33958148956299
-InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,357.526702880859,-0.0315516255795956,0.0402981527149677,-16.7394256591797,21.3798160552979,0.259942978620529,235.578063964844,27.7837600708008,65.6694259643555,0.123778253793716,38.7982406616211,6.8624701499939,0.145979359745979,11.3428659439087,0.876221716403961,464.871459960938,3.10987591743469,0.836945474147797,0.163054510951042,86.507080078125,-0.236651539802551,444.033782958984,1.21471297740936
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,387.010711669922,-0.0241090729832649,0.0238530021160841,-19.7205410003662,19.5110816955566,0.20419605076313,492.820831298828,44.3945541381836,45.6457633972168,0.0558035895228386,52.5774459838867,1.00604200363159,0.139213547110558,15.9595146179199,0.94419640302658,772.326049804688,1.31396222114563,0.736567258834839,0.263432741165161,215.480545043945,-0.414899706840515,602.491271972656,1.16007435321808
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,191.261352539062,-0.0456979721784592,0.0317506864666939,-50.8497505187988,35.3301124572754,0.132708176970482,725.501708984375,42.9170379638672,168.387191772461,0.151327252388,73.2429656982422,0.767213761806488,0.101643837988377,39.3130683898926,0.848672747612,944.348205566406,0.882251024246216,0.585941970348358,0.414058029651642,460.737030029297,-1.07766890525818,651.998413085938,1.52503132820129
-InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,-227.186889648438,-0.0531273186206818,0.0235327556729317,-38.9086532592773,17.2345962524414,0.110368110239506,184.988159179688,12.2256555557251,9.43459510803223,0.0128823462873697,38.7343444824219,6.85696506500244,0.17470882833004,12.6220359802246,0.987117648124695,722.931640625,0.593390583992004,0.344895303249359,0.655104696750641,479.776580810547,-0.76945561170578,252.58967590332,0.405098021030426
-InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,-41.7204246520996,-0.06257014721632,0.0247353687882423,-39.6819305419922,15.6871480941772,0.163239359855652,187.874710083008,29.985725402832,86.393180847168,0.136224076151848,45.2342758178711,0.0,0.146517500281334,9.94877529144287,0.863775908946991,547.805908203125,0.117836363613605,0.467107772827148,0.532892227172852,337.959747314453,-0.867298364639282,296.239318847656,0.760232150554657
-InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,-26.6965599060059,-0.0558328628540039,0.0277635660022497,-45.8787994384766,22.8137874603271,0.181485533714294,326.640716552734,27.494140625,68.5451278686523,0.0834169760346413,57.0618591308594,3.24581933021545,0.155457153916359,18.7464714050293,0.916583001613617,753.171630859375,0.0880005210638046,0.483755618333817,0.516244351863861,424.206665039062,-0.883489906787872,397.510101318359,0.827889323234558
-InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,194.394927978516,-0.0374469198286533,0.0354058295488358,-29.7845573425293,28.1611156463623,0.223851352930069,393.624237060547,30.8233814239502,41.4399566650391,0.0521007776260376,51.7786178588867,3.20664143562317,0.121711544692516,22.3988075256348,0.947899222373962,753.940795898438,0.339256107807159,0.622202455997467,0.377797573804855,300.492889404297,-0.653722643852234,494.887817382812,1.07662904262543
-InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,138.980239868164,-0.0586936846375465,0.0462009310722351,-30.9641723632812,24.3735523223877,0.190614104270935,175.817260742188,23.0501041412354,49.6509971618652,0.0941152274608612,40.3858947753906,1.23769187927246,0.118254959583282,12.8584003448486,0.905884802341461,477.904449462891,0.0,0.631720960140228,0.368279010057449,194.28759765625,-0.660457491874695,333.267852783203,1.13290429115295
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,121.482696533203,-0.039111502468586,0.0280097611248493,-12.4560251235962,8.92040061950684,0.455862015485764,70.0576553344727,11.3928632736206,16.3753471374512,0.0514180473983288,15.7451372146606,7.46489906311035,0.215010657906532,2.84092211723328,0.94858193397522,302.099365234375,6.09828090667725,0.690725803375244,0.309274196624756,98.4960098266602,-0.146915912628174,219.978698730469,0.328118592500687
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,306.497436523438,-0.0210888274013996,0.025067787617445,-10.6154870986938,12.6183776855469,0.293951064348221,203.831619262695,28.1753463745117,28.6351585388184,0.0568868778645992,38.1646537780762,6.56317186355591,0.28730434179306,6.35171508789062,0.943113148212433,474.735046386719,1.35530006885529,0.804445385932922,0.195554628968239,98.4363708496094,-0.177904859185219,404.933807373047,0.731840193271637
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,-178.969955444336,-0.0901385545730591,0.0297142062336206,-26.2065029144287,8.63898277282715,0.36738058924675,16.2471618652344,3.22320699691772,22.0140552520752,0.0757184252142906,9.83679294586182,24.3019962310791,0.710292398929596,2.51166152954102,0.924281597137451,268.721710205078,15.6364164352417,0.192212015390396,0.807787954807281,234.852874755859,-0.274219363927841,55.8829116821289,0.0652501136064529
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,-216.080963134766,-0.0806915685534477,0.0151340449228883,-30.0695629119873,5.63967370986938,0.294045507907867,29.1722297668457,6.27962112426758,8.42339515686035,0.0226041525602341,22.3803787231445,2.47686171531677,0.399980425834656,2.10161375999451,0.977395832538605,364.224731445312,0.0,0.210073724389076,0.789926290512085,294.364562988281,-0.611853063106537,78.283576965332,0.162716761231422
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,222.45979309082,-0.0459563620388508,0.029440013691783,-29.748649597168,19.057222366333,0.149421900510788,281.515838623047,36.2257270812988,79.9272537231445,0.12347336858511,45.9102745056152,5.62559366226196,0.230469509959221,12.3361940383911,0.876526653766632,567.396606445312,1.65253388881683,0.671830356121063,0.328169614076614,212.432022094727,-0.533023953437805,434.891815185547,1.09120905399323
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,96.8954696655273,-0.0732987150549889,0.0467076376080513,-25.0293598175049,15.9492874145508,0.317501068115234,74.8445816040039,11.6196556091309,86.1106491088867,0.252175837755203,21.8203449249268,10.7691049575806,0.260947048664093,5.446213722229,0.747824192047119,255.360000610352,2.00236940383911,0.641879618167877,0.3581203520298,122.287590026855,-0.405580669641495,219.183059692383,0.726945519447327
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,-177.456848144531,-0.0974323302507401,0.0306878555566072,-27.7929286956787,8.75382328033447,0.333333343267441,15.3747186660767,2.35320711135864,20.6932125091553,0.0725431963801384,8.96679306030273,22.7199974060059,0.712559044361115,2.49706029891968,0.927456796169281,264.560455322266,14.745135307312,0.188949048519135,0.811050951480865,231.355255126953,-0.292296975851059,53.8984069824219,0.0680958852171898
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,145.812896728516,-0.0566502511501312,0.041591715067625,-28.9956455230713,21.288143157959,0.196721315383911,168.304275512695,24.4208984375,123.136566162109,0.240578100085258,39.3591003417969,3.81240010261536,0.160878926515579,10.8960409164429,0.75942188501358,388.699584960938,0.485199421644211,0.642440974712372,0.357559025287628,183.011627197266,-0.549716591835022,328.824523925781,0.987698435783386
-InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,-107.958778381348,-0.0680299922823906,0.0170526225119829,-56.8341636657715,14.2462396621704,0.133343547582626,303.874145507812,31.3023128509521,119.660293579102,0.143232315778732,48.3576889038086,2.79493999481201,0.205865442752838,11.9017086029053,0.85676771402359,715.767761230469,0.0,0.435387134552002,0.564612865447998,471.693420410156,-1.19011270999908,363.734649658203,0.917725801467896
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,-237.937942504883,-0.135229870676994,0.0105708846822381,-50.6522026062012,3.95946979522705,0.16666667163372,25.5875282287598,9.07924175262451,0.0,0.0,27.6407585144043,8.7852897644043,0.108260042965412,1.48307371139526,1.0,374.563720703125,0.0,0.182379886507988,0.817620098590851,306.250823974609,-0.811379194259644,68.3128814697266,0.180987775325775
-InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,95.110740661621,-0.062003917992115,0.0266654565930367,-38.6880760192871,16.6382255554199,0.198829129338264,224.336898803711,29.9153461456299,98.164810180664,0.15732504427433,52.8066520690918,6.84021282196045,0.159634932875633,10.3816165924072,0.842674970626831,525.796997070312,0.80826884508133,0.576215207576752,0.423784792423248,264.425537109375,-0.714622259140015,359.536254882812,0.97166347503662
-InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,164.925689697266,-0.0885360687971115,0.0611055940389633,-44.9971656799316,31.0560264587402,0.193743988871574,171.062149047852,16.1480693817139,199.217620849609,0.391979038715363,25.7939300537109,6.67078876495361,0.148540437221527,15.7837724685669,0.608020961284637,309.017791748047,0.616624355316162,0.662253260612488,0.337746739387512,171.654861450195,-0.596848964691162,336.580535888672,1.17030036449432
-InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,343.115936279297,-0.0228774100542068,0.0238771047443151,-11.2820978164673,11.7751016616821,0.405153214931488,206.205261230469,25.0085544586182,34.544864654541,0.0700487643480301,34.8314476013184,13.9959621429443,0.175294801592827,5.80694437026978,0.929951250553131,458.609619140625,0.589868009090424,0.847878754138947,0.152121245861053,75.0192794799805,-0.112444154918194,418.135223388672,0.626730382442474
-InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,218.52685546875,-0.0332104787230492,0.0350757502019405,-24.3975601196289,25.7678508758545,0.174198925495148,350.112518310547,24.7177257537842,38.4354209899902,0.0523191168904305,35.522274017334,1.38525712490082,0.117292188107967,18.9299488067627,0.94768089056015,696.198974609375,2.33862376213074,0.648731708526611,0.351268291473389,258.053771972656,-0.523075520992279,476.580627441406,0.966029942035675
-InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,6.26397562026978,-0.0621508732438087,0.0278529059141874,-45.3044242858887,20.3031711578369,0.164063066244125,267.961730957031,28.8009338378906,105.668449401855,0.144961267709732,60.9950675964355,2.29411387443542,0.141532972455025,14.7998476028442,0.85503876209259,623.274230957031,0.427298009395599,0.504296600818634,0.495703369379044,361.33935546875,-0.936271250247955,367.603332519531,0.952501893043518
-InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,17.2723693847656,-0.0713273137807846,0.0225632395595312,-42.8833656311035,13.5654573440552,0.166205540299416,185.924621582031,26.0255184173584,19.8803901672363,0.0330667831003666,43.4944801330566,3.3042311668396,0.231726557016373,8.15581607818604,0.966933190822601,581.338989257812,0.0,0.514364421367645,0.485635548830032,291.973510742188,-0.876570105552673,309.245880126953,0.92842561006546
-InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,230.505294799805,-0.0544911101460457,0.0425966940820217,-32.8346633911133,25.6674537658691,0.197826385498047,250.99250793457,27.1864833831787,124.1708984375,0.206069111824036,41.0995178222656,1.41410160064697,0.14735908806324,15.4664173126221,0.793930888175964,478.398284912109,0.778553068637848,0.691268742084503,0.308731257915497,186.031951904297,-0.506670236587524,416.537231445312,1.13446652889252
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,71.0936431884766,-0.083755686879158,0.059483990073204,-26.6546630859375,18.9303646087646,0.446386635303497,61.9518356323242,6.9924488067627,94.3027038574219,0.296322911977768,17.1295509338379,22.5902633666992,0.269748449325562,6.02445650100708,0.70367705821991,223.940322875977,5.93158388137817,0.61169707775116,0.388302892446518,123.574684143066,-0.313502937555313,194.668334960938,0.493864059448242
-InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,26.4409446716309,-0.06645717471838,0.0294138453900814,-30.2405986785889,13.3844432830811,0.22805443406105,109.546028137207,19.44407081604,81.4758377075195,0.179052472114563,34.6139297485352,0.428652256727219,0.200327754020691,6.09044218063354,0.820947527885437,373.563049316406,0.674104034900665,0.529053509235382,0.470946490764618,214.298980712891,-0.65023809671402,240.73991394043,0.730466723442078
-InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,307.132598876953,-0.0474633723497391,0.0358224399387836,-30.5425128936768,23.0516128540039,0.209937706589699,305.863220214844,28.0657253265381,94.9380264282227,0.147534653544426,42.0502738952637,2.21813011169434,0.198774933815002,14.8336315155029,0.852465331554413,548.558410644531,0.150028884410858,0.73864358663559,0.261356443166733,168.181945800781,-0.466483056545258,475.314514160156,1.31837093830109
-InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,-17.3823661804199,-0.0670951455831528,0.0269697401672602,-47.6075592041016,19.1364593505859,0.233754083514214,245.565856933594,20.7445182800293,95.5557327270508,0.134670317173004,43.0394821166992,12.1091756820679,0.142971158027649,13.5783319473267,0.865329682826996,613.997253417969,0.113861337304115,0.487751185894012,0.512248814105988,363.467681884766,-0.785160839557648,346.085296630859,0.747611522674561
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,139.852661132812,-0.0453966297209263,0.0406124927103519,-14.7087497711182,13.1586637496948,0.555112063884735,75.1462249755859,10.9320697784424,56.3760185241699,0.173997208476067,21.5499305725098,19.1130332946777,0.335458278656006,4.26347732543945,0.826002776622772,267.629302978516,7.36165571212769,0.715818464756012,0.284181535243988,92.0763244628906,-0.184496283531189,231.929000854492,0.46472355723381
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,118.837646484375,-0.0536717213690281,0.0511359348893166,-25.1530933380127,23.9647045135498,0.269789904356003,137.661483764648,12.0252771377563,72.5707931518555,0.154851689934731,33.5147247314453,5.13309574127197,0.110724419355392,11.2309885025024,0.84514832496643,396.076263427734,3.31410717964172,0.626788020133972,0.37321200966835,174.904708862305,-0.41829925775528,293.742340087891,0.702509462833405
-InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,87.2878494262695,-0.0569503642618656,0.0356638357043266,-25.6652812957764,16.0722827911377,0.256584703922272,121.21605682373,17.50927734375,62.5709953308105,0.138842850923538,30.0287227630615,3.93129563331604,0.264469027519226,7.24314403533936,0.86115711927414,388.089538574219,0.748547494411469,0.596844375133514,0.403155654668808,181.686340332031,-0.460640519857407,268.974182128906,0.681946754455566
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,276.948059082031,-0.0446017757058144,0.035785648971796,-19.3297443389893,15.5089673995972,0.273766398429871,153.923904418945,22.0108985900879,74.5704803466797,0.172065168619156,26.6231021881104,2.47150826454163,0.204412758350372,6.72135543823242,0.827934861183167,358.814605712891,1.87712359428406,0.819517254829407,0.180482730269432,78.2185211181641,-0.230118870735168,355.166564941406,1.04489994049072
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,264.521575927734,-0.00439725071191788,0.0302427839487791,-1.53488481044769,10.5564117431641,0.624312400817871,107.086250305176,20.131311416626,0.0,0.0,24.0886878967285,0.0,0.0744587928056717,3.68477416038513,1.0,349.055541992188,1.05254864692688,0.878910422325134,0.121089570224285,42.2669868469238,-0.0674963742494583,306.78857421875,0.489912241697311
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,-194.176345825195,-0.120815426111221,0.0117880180478096,-32.9208030700684,3.21209812164307,0.25,10.6695623397827,3.86641407012939,0.0,0.0,13.5735864639282,13.8313856124878,0.354643374681473,0.875259459018707,1.0,272.488403320312,0.0,0.143697962164879,0.85630202293396,233.332366943359,-0.483261704444885,39.1560249328613,0.0810972228646278
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,97.6334686279297,-0.0601407885551453,0.0404749810695648,-23.6728897094727,15.9319438934326,0.326332598924637,96.6855926513672,16.448070526123,88.677131652832,0.225283563137054,22.1719303131104,11.9515466690063,0.305621832609177,6.27120351791382,0.774716436862946,304.947387695312,2.65274477005005,0.624018549919128,0.375981479883194,147.995513916016,-0.373431235551834,245.628982543945,0.619785904884338
-InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,118.053092956543,-0.0394958071410656,0.0320028178393841,-26.6192150115967,21.5691223144531,0.206901207566261,266.904113769531,28.3665542602539,48.9329986572266,0.0726035013794899,46.3934478759766,1.79715502262115,0.112210899591446,14.5370645523071,0.927396476268768,625.042724609375,1.69047009944916,0.587579607963562,0.412420362234116,277.961334228516,-0.773068785667419,396.014404296875,1.10139918327332
-InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,-159.789154052734,-0.062544085085392,0.0263525694608688,-56.2958946228027,23.719934463501,0.160559579730034,333.176452636719,27.0609321594238,116.78978729248,0.129752099514008,59.2550659179688,1.8061591386795,0.138510793447495,21.3502998352051,0.870247900485992,783.309631347656,0.0261358674615622,0.411238044500351,0.588761925697327,529.944274902344,-1.13630294799805,370.155151367188,0.793684065341949
-InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,274.309539794922,-0.03741804510355,0.0490005351603031,-21.4103946685791,28.0378303527832,0.18721716105938,242.182388305664,27.094898223877,69.965690612793,0.122276090085506,42.071102142334,1.02369260787964,0.144377589225769,16.0430889129639,0.877723932266235,502.228668212891,1.00798666477203,0.739699602127075,0.260300368070602,148.942413330078,-0.451395839452744,423.251953125,1.28273856639862
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,304.049713134766,-0.0342537388205528,0.0484775044023991,-15.2597503662109,21.5963172912598,0.234623789787292,166.957153320312,22.977725982666,50.2163963317871,0.112721316516399,34.0022735595703,2.14908504486084,0.149167090654373,9.6209774017334,0.88727867603302,395.275146484375,5.70879507064819,0.841251969337463,0.158748045563698,70.7209167480469,-0.200086817145348,374.770629882812,1.06031811237335
-InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,63.6937141418457,-0.0871603563427925,0.0503319762647152,-61.6133842468262,35.579517364502,0.136571735143661,272.364044189453,32.3935203552246,210.456420898438,0.297718703746796,48.9844818115234,2.20918369293213,0.187957257032394,25.151050567627,0.702281296253204,496.440460205078,5.51496505737305,0.545051634311676,0.454948365688324,321.601593017578,-1.0501743555069,385.295288085938,1.25816309452057
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,-157.579681396484,-0.0754006505012512,0.0229279696941376,-35.5070724487305,10.7970561981201,0.166287913918495,73.7759704589844,7.04762077331543,0.0,0.0,20.6723785400391,7.39241361618042,0.171776577830315,5.08446311950684,1.0,470.911987304688,1.1560583114624,0.332686692476273,0.667313277721405,314.245849609375,-0.50849848985672,156.666152954102,0.253510117530823
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,22.4781932830811,-0.0723671689629555,0.0416450649499893,-32.033203125,18.4341163635254,0.227560520172119,102.943717956543,22.6784496307373,66.2688827514648,0.149710029363632,22.9055519104004,3.13664197921753,0.363705605268478,8.15983009338379,0.85029000043869,376.37939453125,0.320574879646301,0.525390565395355,0.474609404802322,210.085037231445,-0.597479701042175,232.563232421875,0.661407470703125
-InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,12.408145904541,-0.0619680769741535,0.0409227646887302,-57.315559387207,37.8503112792969,0.0881693810224533,433.477447509766,33.4753456115723,60.6140213012695,0.0655342862010002,65.7446517944336,0.682959079742432,0.163326501846313,35.0085372924805,0.934465706348419,864.306701660156,2.70688199996948,0.506707668304443,0.493292331695557,456.256286621094,-1.25838720798492,468.664428710938,1.29260981082916
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,,,,,,,,0.0,,,14.5200004577637,,,,,,,,,,,,
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.51829767227173,-0.0680654942989349,0.0292602945119143,-25.7713184356689,11.0786876678467,0.476484477519989,72.5339279174805,5.21282815933228,0.0,0.0,12.3071718215942,36.1017227172852,0.231378927826881,4.19467163085938,1.0,378.625305175781,11.6038112640381,0.50596672296524,0.49403327703476,187.053497314453,-0.175123825669289,191.571792602539,0.179353967308998
-InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,,,,,,,,101.242111206055,,,147.243896484375,,,,,,,,,,,,
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,-185.910202026367,-0.0859759747982025,0.0131748272106051,-33.8211097717285,5.18269538879395,0.159170120954514,40.8068237304688,9.23403453826904,0.0,0.0,23.7659645080566,7.23917579650879,0.168065756559372,2.03876161575317,1.0,393.378631591797,0.475689738988876,0.263700664043427,0.736299335956573,289.644409179688,-0.586156249046326,103.734214782715,0.209927946329117
-InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,339.147888183594,-0.0431370697915554,0.0227896831929684,-28.3678894042969,14.9869976043701,0.198898956179619,327.748962402344,37.8150024414062,67.950569152832,0.103327699005604,55.6629981994629,4.37292957305908,0.0994701981544495,9.85578060150146,0.896672308444977,589.671447753906,0.0375384427607059,0.757859289646149,0.242140710353851,159.237075805664,-0.362712353467941,498.384979248047,1.13522803783417
-InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,474.048492431641,-0.023955937474966,0.0301252603530884,-15.4856576919556,19.4736480712891,0.238029047846794,362.148864746094,41.9590377807617,50.4299087524414,0.0780138447880745,58.516960144043,2.14887881278992,0.180373340845108,12.5882043838501,0.921986162662506,595.992614746094,0.640992283821106,0.866670787334442,0.13332924246788,86.187026977539,-0.21172109246254,560.235534667969,1.37623584270477
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,67.9994049072266,-0.0467348694801331,0.0328027941286564,-20.8422756195068,14.6290111541748,0.259276390075684,114.606712341309,16.0432777404785,43.6207275390625,0.0978112444281578,28.3567237854004,7.06638956069946,0.276717275381088,6.52407693862915,0.902188777923584,402.347686767578,1.75788176059723,0.576237916946411,0.423762083053589,188.984512329102,-0.426537334918976,256.983917236328,0.58001172542572
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,-42.9451141357422,-0.0843264386057854,0.0443972088396549,-27.3381233215332,14.3933076858521,0.5,45.5895919799805,3.0264139175415,0.0,0.0,7.45358610153198,40.5810012817383,0.500762104988098,4.66622352600098,1.0,324.193969726562,26.362642288208,0.433766335248947,0.566233694553375,183.569549560547,-0.168652877211571,140.624435424805,0.129197433590889
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,-44.9308776855469,-0.0780456811189651,0.0329349376261234,-44.6190757751465,18.8290557861328,0.17981643974781,150.579483032227,25.7048625946045,57.2686653137207,0.100171774625778,39.1591377258301,0.768145203590393,0.287738502025604,10.7646579742432,0.8998281955719,514.435913085938,2.51503014564514,0.460704475641251,0.539295554161072,308.317749023438,-0.859131753444672,263.386871337891,0.733931243419647
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,170.255981445312,-0.0364189594984055,0.0446937046945095,-12.5199127197266,15.3645610809326,0.553626418113708,88.3553314208984,10.9320697784424,54.0341567993164,0.157179027795792,21.5499305725098,14.899486541748,0.335092812776566,5.28194570541382,0.842821002006531,289.740447998047,9.08826351165771,0.747627317905426,0.252372652292252,86.7593078613281,-0.164042636752129,257.015289306641,0.485958963632584
-InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,149.564270019531,-0.0547937676310539,0.0256076958030462,-31.9544086456299,14.9337930679321,0.198552131652832,213.658248901367,28.8141403198242,67.8981552124023,0.11642824858427,48.7018585205078,1.96212518215179,0.209912270307541,8.70902919769287,0.883571743965149,515.27783203125,0.712957441806793,0.628232538700104,0.371767461299896,216.805847167969,-0.637865602970123,366.3701171875,1.07789945602417
-InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,-295.005249023438,-0.123513005673885,0.0497599318623543,-90.0209884643555,36.2669372558594,0.124273128807545,158.096969604492,22.5016555786133,163.873901367188,0.22484265267849,42.2583427429199,2.29857158660889,0.187083646655083,26.4327259063721,0.775157332420349,564.964233398438,6.51894950866699,0.297619491815567,0.702380478382111,511.921691894531,-1.7702260017395,216.916442871094,0.750097393989563
-InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,-159.452926635742,-0.10771132260561,0.0633297935128212,-89.775260925293,52.7841377258301,0.105015479028225,280.894226074219,26.3548622131348,364.7822265625,0.437661498785019,47.9651374816895,1.77050709724426,0.160280674695969,43.9945373535156,0.562338471412659,468.698028564453,0.0252030566334724,0.404345095157623,0.595654904842377,496.466613769531,-1.95227551460266,337.013671875,1.32525229454041
-InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,512.418273925781,-0.0489593110978603,0.0547437928617001,-40.4648475646973,45.245719909668,0.124129474163055,553.307434082031,45.4814872741699,143.580596923828,0.173721343278885,66.7185134887695,0.0,0.0743748992681503,37.395565032959,0.826278686523438,682.9189453125,3.34659123420715,0.809993088245392,0.190006911754608,157.040618896484,-0.484550923109055,669.458923339844,2.06562423706055
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,176.278472900391,-0.0577768720686436,0.0494300350546837,-19.5470809936523,16.7231769561768,0.467983245849609,87.0495452880859,13.3452768325806,95.8530197143555,0.28332045674324,19.7967224121094,16.6595401763916,0.294441163539886,5.65778827667236,0.716679573059082,242.467132568359,10.6823720932007,0.760520219802856,0.239479795098305,81.0208435058594,-0.178211852908134,257.29931640625,0.565950572490692
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,5.87971162796021,-0.0678005963563919,0.0280364565551281,-31.3097591400146,12.9470052719116,0.216799408197403,107.983421325684,22.3204498291016,39.2436714172363,0.0849813148379326,33.5635528564453,3.17971348762512,0.208002269268036,5.97882032394409,0.915018677711487,422.548095703125,0.183335930109024,0.506366193294525,0.493633806705475,227.956039428711,-0.709222912788391,233.835739135742,0.727515995502472
-InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,-59.2171478271484,-0.0905376151204109,0.0380657166242599,-60.7589645385742,25.5455532073975,0.124809250235558,205.311401367188,27.7584838867188,143.87532043457,0.214390233159065,42.5415153503418,4.75937604904175,0.145843312144279,17.1433849334717,0.785609781742096,527.215515136719,0.353166311979294,0.455879926681519,0.544120073318481,365.153991699219,-1.13113868236542,305.936828613281,0.947701513767242
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,26.7691917419434,-0.0965991839766502,0.0191975776106119,-35.3305587768555,7.02139616012573,0.23528091609478,71.7796249389648,23.884069442749,156.719192504883,0.428494364023209,26.2359294891357,9.09932422637939,0.185918897390366,2.56803274154663,0.571505606174469,209.024688720703,0.0373812131583691,0.536595523357391,0.463404446840286,169.487350463867,-0.439538776874542,196.256530761719,0.508960485458374
-InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,119.834251403809,-0.0481572560966015,0.0386457405984402,-24.2370014190674,19.4499626159668,0.274749398231506,156.805358886719,16.7744846343994,64.5099868774414,0.128176912665367,30.4855155944824,7.12034130096436,0.239617377519608,9.7889461517334,0.871823072433472,438.778686523438,0.85906332731247,0.619051218032837,0.380948781967163,191.727203369141,-0.451186865568161,311.561462402344,0.733189821243286
-InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,127.22191619873,-0.0378933064639568,0.0258158799260855,-20.8206195831299,14.1846332550049,0.260456949472427,185.901000976562,23.1293125152588,24.4186668395996,0.0444417148828506,38.7706871032715,4.52468633651733,0.254628509283066,7.79379987716675,0.95555830001831,525.035095214844,0.856826364994049,0.615771293640137,0.384228736162186,211.115921020508,-0.394499629735947,338.337860107422,0.632231593132019
-InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,197.896072387695,-0.0592999383807182,0.0452088713645935,-35.1386451721191,26.7888736724854,0.15619558095932,234.194869995117,26.1133117675781,143.207778930664,0.241677284240723,40.1206893920898,1.59248173236847,0.146454155445099,15.8739576339722,0.758322715759277,449.350128173828,2.72201943397522,0.666984558105469,0.333015412092209,197.330917358398,-0.669655561447144,395.226989746094,1.34122908115387
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,-86.4152297973633,-0.0676553100347519,0.0333475880324841,-30.1002769470215,14.8365535736084,0.112718388438225,79.7474899291992,12.3072423934937,0.0,0.0,20.6927585601807,0.63740748167038,0.106836728751659,6.6008768081665,1.0,444.906372070312,2.44490933418274,0.402883797883987,0.597116231918335,265.660797119141,-0.612667262554169,179.245559692383,0.413376361131668
-InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,158.262832641602,-0.0423478037118912,0.0422575697302818,-17.7765617370605,17.7386837005615,0.253031075000763,121.323059082031,18.4716911315918,29.746955871582,0.0708639994263649,32.4683074951172,3.4280948638916,0.108870349824429,7.44626092910767,0.929135978221893,390.0283203125,0.332364052534103,0.688508987426758,0.311491012573242,130.756225585938,-0.370817601680756,289.019073486328,0.819642424583435
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,253.659255981445,-0.0515058003365993,0.0368540287017822,-29.0930938720703,20.8170299530029,0.217999920248985,231.168060302734,22.6656913757324,106.330184936523,0.188244700431824,29.5943088531494,7.31969165802002,0.204176470637321,11.7585163116455,0.811755299568176,458.520660400391,1.72726905345917,0.72453647851944,0.27546352148056,155.595794677734,-0.409554988145828,409.255035400391,1.07722997665405
-InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,37.423641204834,-0.0692941546440125,0.0490032471716404,-38.1282424926758,26.9634246826172,0.132010400295258,161.676605224609,28.9768981933594,123.398216247559,0.224263548851013,43.8631019592285,1.84215795993805,0.115948215126991,14.8362884521484,0.775736451148987,426.839294433594,0.0437569804489613,0.534006834030151,0.465993195772171,256.406921386719,-1.1481522321701,293.83056640625,1.3157297372818
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,72.4764785766602,-0.115114949643612,0.0642285570502281,-33.5208015441895,18.7029800415039,1.0,52.9493827819824,3.14441394805908,109.358840942383,0.375553011894226,3.89558601379395,109.358840942383,0.347584366798401,5.44619846343994,0.624446988105774,181.835311889648,27.6555805206299,0.624446988105774,0.375553011894226,109.358840942383,-0.115114949643612,181.835311889648,0.191406220197678
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,306.299438476562,-0.0209374092519283,0.0220382288098335,-11.7937669754028,12.4138450622559,0.296367108821869,244.913269042969,35.4093475341797,13.0283651351929,0.0231291819363832,43.7766532897949,2.05940842628479,0.202039510011673,6.99255561828613,0.976870834827423,550.258483886719,0.0890401378273964,0.771885812282562,0.228114157915115,128.493713378906,-0.247538730502129,434.793151855469,0.837614119052887
-InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,163.39079284668,-0.0429791249334812,0.021852795034647,-29.3391666412354,14.9175405502319,0.161645844578743,288.765411376953,31.6229686737061,22.3737277984619,0.0327754095196724,54.6950302124023,1.07721662521362,0.174224615097046,10.183274269104,0.967224597930908,660.263916015625,0.0328747741878033,0.619676113128662,0.38032391667366,259.623413085938,-0.634746074676514,423.014221191406,1.03421568870544
-InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,41.5971755981445,-0.0754476115107536,0.0215050131082535,-24.9885292053223,7.12253999710083,0.373046219348907,61.7365188598633,11.7720699310303,0.0,0.0,19.8279304504395,26.8394298553467,0.107733801007271,2.35901165008545,1.0,331.203704833984,2.25221109390259,0.562796950340271,0.437203049659729,144.803268432617,-0.203263074159622,186.400451660156,0.261653810739517
\ No newline at end of file
+SMILES,FPSA-1,FPSA-2,PPSA-1,RNCG,DPSA-1,FPSA-3,WNSA-1,DPSA-2,PPSA-3,bpol,RPSA,TPSA,RNCS,RPCG,WPSA-3,RHSA,THSA,RPCS,FNSA-1,FNSA-2,apol,PNSA-1,FNSA-3
+InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,0.579572141170502,0.937935292720795,365.934967041016,0.226395592093468,100.481811523438,0.0394757650792599,167.603973388672,1021.79034423828,24.9245300292969,23.5173110961914,0.0659331977367401,41.6294403076172,1.08317816257477,0.0881587639451027,15.7370519638062,0.934066772460938,589.758666992188,1.20135545730591,0.420427858829498,-0.680388331413269,45.0606880187988,265.453155517578,-0.0616994276642799
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.885147392749786,0.750426650047302,411.086303710938,0.360040009021759,357.745666503906,0.0336536020040512,24.7728328704834,393.740478515625,15.6296396255493,28.0105533599854,0.0288546048104763,13.4008560180664,2.48134851455688,0.0509170144796371,7.25882577896118,0.971145391464233,451.026092529297,0.727647066116333,0.114852599799633,-0.097371868789196,37.989444732666,53.3406448364258,-0.0104389386251569
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.32364758849144,0.435570001602173,166.747100830078,0.277961194515228,-181.717742919922,0.0260679330676794,179.533248901367,693.38037109375,13.4305105209351,11.9388628005981,0.0567779652774334,29.252685546875,2.98433923721313,0.225426197052002,6.91955900192261,0.943222045898438,485.959259033203,0.0,0.676352441310883,-0.910245776176453,42.3431358337402,348.46484375,-0.0779387801885605
+InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,0.619916439056396,2.00056099891663,452.627532958984,0.116360925137997,175.112228393555,0.0555125512182713,202.625823974609,2356.27783203125,40.5320930480957,37.3585548400879,0.29130819439888,212.696594238281,1.94521653652191,0.0887908041477203,29.5942192077637,0.708691835403442,517.4462890625,0.536131381988525,0.380083590745926,-1.22658538818359,61.9814453125,277.515319824219,-0.073711946606636
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.431857794523239,0.618848919868469,249.040100097656,0.194431900978088,-78.5913543701172,0.0385209172964096,188.935745239258,826.365966796875,22.2139167785645,17.6948623657227,0.197497129440308,113.890983581543,5.43199300765991,0.188113421201706,12.8101348876953,0.802502870559692,462.780578613281,3.25966835021973,0.568142235279083,-0.814143419265747,37.9251365661621,327.631469726562,-0.079931415617466
+InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.676639080047607,0.957390785217285,316.668060302734,0.185512274503708,165.334686279297,0.0364924222230911,70.8242263793945,662.184997558594,17.0785064697266,20.344898223877,0.111012674868107,51.9540901184082,2.54612493515015,0.123441681265831,7.99276494979858,0.888987302780151,416.047332763672,0.0465848930180073,0.323360919952393,-0.457530111074448,29.3351020812988,151.333358764648,-0.049199141561985
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,0.394506931304932,0.495598435401917,184.615142822266,0.265203535556793,-98.7339630126953,0.040718998759985,132.597244262695,587.879028320312,19.0550346374512,10.2732419967651,0.281807363033295,131.875778198242,3.0739471912384,0.227248057723045,8.91707515716553,0.718192636966705,336.088470458984,3.76628184318542,0.605493068695068,-0.760649263858795,24.8467578887939,283.349090576172,-0.100788280367851
+InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,0.616923928260803,1.21725654602051,440.165405273438,0.150472268462181,166.846740722656,0.0312613658607006,195.008514404297,1407.78002929688,22.3044853210449,29.7903118133545,0.163181871175766,116.427658081055,2.4340386390686,0.210989639163017,15.9138956069946,0.836818158626556,597.056396484375,0.0,0.383076071739197,-0.755849838256836,45.9476890563965,273.318664550781,-0.070077508687973
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,0.443806499242783,0.805126309394836,352.522430419922,0.146884515881538,-89.2707595825195,0.0151857063174248,350.923248291016,1440.99829101562,12.0622434616089,22.8424835205078,0.0284115802496672,22.5677623748779,0.0,0.229747280478477,9.58122825622559,0.97158843278885,771.747863769531,0.0,0.55619353055954,-1.00901186466217,47.0775146484375,441.793182373047,-0.0653549134731293
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.705643951892853,0.517585635185242,308.20947265625,0.475335121154785,179.641342163086,0.034236416220665,56.1556816101074,320.373779296875,14.9537000656128,15.0344839096069,0.0502709001302719,21.9572048187256,10.4370307922363,0.102505601942539,6.53144121170044,0.949729084968567,414.820404052734,0.580259323120117,0.294356048107147,-0.215908408164978,26.4035167694092,128.568130493164,-0.0283911526203156
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.802278161048889,1.66344344615936,634.657653808594,0.150228843092918,478.245971679688,0.0303637199103832,123.732513427734,1640.20324707031,24.0198078155518,47.289867401123,0.0749198794364929,59.2668228149414,0.128350406885147,0.141805157065392,19.001335144043,0.925080120563507,731.802551269531,0.240817368030548,0.197721853852272,-0.409956485033035,70.7861328125,156.411712646484,-0.0238691624253988
+InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,0.480948269367218,0.921881675720215,325.390502929688,0.190919011831284,-25.7792797088623,0.0248406603932381,237.587509155273,1296.83068847656,16.8062038421631,26.2731056213379,0.0925269424915314,62.6000556945801,0.581775784492493,0.211624026298523,11.3704090118408,0.907473027706146,613.960205078125,0.0,0.519051730632782,-0.99491834640503,46.3048934936523,351.169769287109,-0.0765544027090073
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.249043703079224,0.263771027326584,73.9540100097656,0.342811048030853,-149.043899536133,0.0459721051156521,66.2196578979492,314.512298583984,13.6515045166016,4.53962087631226,0.34872367978096,103.554168701172,7.06831741333008,0.298995167016983,4.05384063720703,0.651276290416718,193.397750854492,0.0,0.750956296920776,-0.795364439487457,13.664379119873,222.997909545898,-0.123989515006542
+InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,0.635543286800385,1.81117987632751,430.324432373047,0.123650789260864,183.55192565918,0.0520683862268925,167.088912963867,1929.59997558594,35.2553443908691,37.2121391296387,0.123070761561394,83.3308334350586,0.65498673915863,0.101201929152012,23.8712863922119,0.876929223537445,593.76611328125,0.0610435679554939,0.364456683397293,-1.0386335849762,52.565860748291,246.772506713867,-0.059331975877285
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,0.716909468173981,1.20388507843018,435.745727539062,0.187507718801498,263.680114746094,0.0299017820507288,104.583442687988,1020.67980957031,18.1746425628662,30.2825546264648,0.0735518634319305,44.7056579589844,1.94376254081726,0.164692342281342,11.0467548370361,0.926448166370392,563.105712890625,0.585266768932343,0.283090502023697,-0.475385576486588,48.5154457092285,172.065628051758,-0.0408325530588627
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,0.655196905136108,0.877033233642578,390.171508789062,0.230430543422699,184.840362548828,0.0301096308976412,122.275260925293,797.127746582031,17.9303665161133,28.6488971710205,0.0359708219766617,21.4207210540771,0.544679224491119,0.22258223593235,10.6775808334351,0.9640291929245,574.081970214844,0.343327075242996,0.344803094863892,-0.461546391248703,38.5751037597656,205.331161499023,-0.0378605686128139
+InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,0.408298909664154,0.908602058887482,314.127136230469,0.139476701617241,-141.101516723633,0.0234172847121954,350.232788085938,1712.07470703125,18.0162220001221,27.0198974609375,0.210690766572952,162.096160888672,0.782511234283447,0.194359228014946,13.8608846664429,0.789309203624725,607.259643554688,0.0,0.591701090335846,-1.31673336029053,46.938102722168,455.228637695312,-0.0823108106851578
+InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,0.568478226661682,0.87227588891983,301.431457519531,0.215743079781532,72.6201553344727,0.0297729671001434,121.325538635254,813.607177734375,15.786901473999,20.4038982391357,0.327417701482773,173.610870361328,7.93205642700195,0.176460385322571,8.37088966369629,0.672582268714905,356.631896972656,0.899009466171265,0.431521773338318,-0.66212922334671,38.0381011962891,228.811309814453,-0.0833261236548424
+InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,0.6583331823349,1.20423126220703,334.134857177734,0.179108411073685,160.722961425781,0.0377250798046589,88.0146484375,928.410888671875,19.1472415924072,21.6141052246094,0.264186382293701,134.086944580078,1.95360803604126,0.160100445151329,9.71812057495117,0.735813617706299,373.459808349609,0.453144878149033,0.341666847467422,-0.624981284141541,38.5878944396973,173.411895751953,-0.0692702606320381
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.620790123939514,0.540190398693085,288.149505615234,0.236001685261726,112.133293151855,0.0466116666793823,81.70068359375,403.901153564453,21.6355361938477,14.7588634490967,0.0125001240521669,5.80212879180908,1.36931216716766,0.192812129855156,10.0424737930298,0.98749989271164,458.363586425781,7.46439170837402,0.379209846258163,-0.329975485801697,28.0411376953125,176.016204833984,-0.0409877188503742
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,,,,,,,,,,19.9224491119385,,,,,,,,,,,14.2235507965088,,
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,0.556131422519684,0.895918846130371,387.307678222656,0.230252236127853,78.1834106445312,0.0337038338184357,215.284027099609,1121.94079589844,23.4724273681641,19.0188980102539,0.0843675062060356,58.7562255859375,2.74096059799194,0.188046604394913,16.3469486236572,0.915632486343384,637.675720214844,0.354828715324402,0.443868607282639,-0.715065240859985,44.261100769043,309.124267578125,-0.0505999773740768
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.650574386119843,0.567436695098877,264.113525390625,0.412481009960175,122.257308959961,0.0536897219717503,57.5893325805664,354.090393066406,21.7964038848877,10.9320697784424,0.134091153740883,54.436954498291,8.49307441711426,0.249726191163063,8.84868049621582,0.865908861160278,351.532806396484,8.45241641998291,0.349425584077835,-0.304772078990936,28.5899295806885,141.856216430664,-0.0345490835607052
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.748629570007324,0.860761106014252,361.51318359375,0.28302600979805,240.126403808594,0.0481094345450401,58.6176719665527,555.229919433594,23.2320442199707,19.634105682373,0.211066141724586,101.923828125,6.45626831054688,0.246369287371635,11.2187528610229,0.788933873176575,380.976135253906,1.99897933006287,0.251370459794998,-0.289021342992783,32.0658950805664,121.386779785156,-0.0373267233371735
+InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,0.755993068218231,1.02024173736572,368.088775634766,0.248495995998383,249.283157348633,0.0385687984526157,57.845775604248,657.082702636719,18.7789306640625,24.8245182037354,0.136542662978172,66.4818496704102,4.43720626831055,0.163386583328247,9.14335536956787,0.863457322120667,420.412506103516,4.1276969909668,0.244006931781769,-0.329296767711639,35.2774810791016,118.805603027344,-0.0383009798824787
+InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.711061060428619,0.841447472572327,367.538116455078,0.274993181228638,218.189376831055,0.0390892252326012,77.1964111328125,611.667846679688,20.2047080993652,21.9141044616699,0.170018538832664,87.880355834961,5.91277742385864,0.239376842975616,10.443549156189,0.829981446266174,429.006530761719,1.0765153169632,0.288938939571381,-0.341921329498291,34.9658966064453,149.348754882812,-0.0416988767683506
+InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,0.792809247970581,1.50911045074463,519.55029296875,0.183012127876282,383.772338867188,0.0363875739276409,88.9791107177734,1247.41552734375,23.8458042144775,35.463794708252,0.106495589017868,69.7895660400391,1.09451532363892,0.133283674716949,15.6268281936646,0.89350438117981,585.538635253906,0.0,0.207190737128258,-0.394387036561966,61.9962043762207,135.777938842773,-0.0295450836420059
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.670810639858246,0.708379209041595,212.007537841797,0.339764535427094,107.968299865723,0.0724582821130753,32.8812637329102,333.746887207031,22.9002075195312,7.42565584182739,0.284964442253113,90.0620880126953,9.3180923461914,0.206305131316185,7.23753643035889,0.715035557746887,225.984680175781,4.99289798736572,0.329189360141754,-0.347625523805618,18.8963432312012,104.03923034668,-0.0715953260660172
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,0.712645471096039,1.24758040904999,402.868103027344,0.18159806728363,240.422698974609,0.03996292501688,91.8325729370117,989.656188964844,22.5915794372559,27.1381397247314,0.0608899183571339,34.4218902587891,0.217211678624153,0.108415745198727,12.7713251113892,0.939110100269318,530.8916015625,0.0,0.287354528903961,-0.503052175045013,45.0598602294922,162.445388793945,-0.0377436280250549
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,0.365857183933258,0.550750374794006,185.101791381836,0.184472918510437,-135.736434936523,0.0252446420490742,162.324890136719,761.626831054688,12.772274017334,18.31907081604,0.0990366339683533,50.1065940856934,6.19397020339966,0.276807904243469,6.46200466156006,0.900963366031647,455.833404541016,0.0,0.634142816066742,-0.954619467258453,35.7209281921387,320.838226318359,-0.10338482260704
+InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,0.576473474502563,0.929795980453491,274.084655761719,0.20137482881546,72.7187042236328,0.0525645315647125,95.7395553588867,766.855834960938,24.9918365478516,19.9840698242188,0.207956001162529,98.872802734375,4.84027767181396,0.182601541280746,11.8823843002319,0.79204398393631,376.577789306641,1.60792028903961,0.423526525497437,-0.683107376098633,29.05592918396,201.365951538086,-0.0804995223879814
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,0.521491646766663,1.1253137588501,387.634552001953,0.174460753798485,31.9503154754639,0.049713633954525,264.386749267578,1603.98876953125,36.9530754089355,19.0696907043457,0.223438948392868,166.086364746094,5.76836395263672,0.136614233255386,27.4679145812988,0.776561081409454,577.232421875,0.408151656389236,0.478508323431015,-1.03256106376648,51.1323089599609,355.684234619141,-0.08282470703125
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.675361812114716,0.762327969074249,232.770355224609,0.304285764694214,120.880493164062,0.0764750018715858,38.5639839172363,389.0419921875,26.3578910827637,8.10603523254395,0.394471555948257,135.958648681641,9.43696212768555,0.194468319416046,9.08451652526855,0.605528473854065,208.701568603516,4.68061685562134,0.324638158082962,-0.36644172668457,16.2359657287598,111.889862060547,-0.0928114727139473
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.763029336929321,1.27546191215515,329.443115234375,0.206458747386932,227.129409790039,0.049964651465416,44.1746406555176,721.714599609375,21.5725784301758,30.8108978271484,0.28159099817276,121.578834533691,2.95749449729919,0.273995488882065,9.31410789489746,0.71840900182724,310.177978515625,0.845261216163635,0.23697067797184,-0.396114617586136,30.3951015472412,102.313705444336,-0.059491403400898
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.580622971057892,0.41402742266655,161.822418212891,0.459915101528168,44.9400329589844,0.0456752330064774,32.57568359375,198.737274169922,12.7299070358276,7.51724195480347,0.362409621477127,101.005302429199,12.2203035354614,0.400638192892075,3.54788637161255,0.637590408325195,177.699508666992,3.67906308174133,0.419376999139786,-0.299047023057938,12.6447582244873,116.882392883301,-0.0836540833115578
+InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,0.580536127090454,1.22424423694611,535.881652832031,0.146949306130409,148.682723999023,0.0640164464712143,357.415863037109,1946.60766601562,59.0923385620117,26.7457256317139,0.211888864636421,195.59049987793,2.05062508583069,0.171961560845375,54.5469932556152,0.78811115026474,727.490112304688,10.8970375061035,0.419463843107224,-0.884572267532349,56.1302757263184,387.198944091797,-0.0493735373020172
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,0.478374183177948,1.22603130340576,416.920166015625,0.122467845678329,-37.6953239440918,0.0242535583674908,396.213623046875,2233.669921875,21.1378421783447,29.3471050262451,0.116222985088825,101.292472839355,0.0,0.16260176897049,18.4223823547363,0.883777022361755,770.2431640625,0.0,0.521625816822052,-1.33688139915466,54.006893157959,454.615509033203,-0.0726939886808395
+InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.813912689685822,1.5894250869751,475.326416015625,0.166259571909904,366.651092529297,0.0355910137295723,63.4665718078613,1140.45031738281,20.785213470459,36.6909332275391,0.155555680394173,90.8447875976562,3.37123727798462,0.140999615192413,12.1386003494263,0.844444334506989,493.156951904297,0.106421940028667,0.186087310314178,-0.363395065069199,44.5110664367676,108.675315856934,-0.0411196835339069
+InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,,,,,,,,,,37.1115188598633,,,,,,,,,,,62.8204803466797,,
+InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,0.660940647125244,1.78875041007996,451.573547363281,0.123610183596611,219.918518066406,0.0384215749800205,158.273330688477,1849.06970214844,26.2507171630859,37.1105194091797,0.138721406459808,94.7784271240234,2.90070867538452,0.10874131321907,17.9352397918701,0.861278593540192,588.450134277344,0.14021047949791,0.339059352874756,-0.917620241641998,50.9474792480469,231.655029296875,-0.0561778284609318
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,0.624929964542389,0.637220859527588,282.216278076172,0.27266526222229,112.835914611816,0.029503995552659,76.4916000366211,460.478454589844,13.3239049911499,18.6628971099854,0.0618253126740456,27.9201030731201,7.25269412994385,0.223621264100075,6.01703071594238,0.938174664974213,423.676513671875,0.295368671417236,0.375070035457611,-0.382446765899658,32.7771034240723,169.380355834961,-0.0481850951910019
+InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,0.408436417579651,0.49427792429924,204.841461181641,0.276756376028061,-91.843017578125,0.0324795357882977,148.794967651367,606.932189941406,16.2893295288086,13.1328630447388,0.219996675848961,110.334045410156,1.04038536548615,0.235899418592453,8.16952133178711,0.780003309249878,391.19189453125,1.69146776199341,0.591563582420349,-0.715893089771271,26.4271373748779,296.684478759766,-0.0746053159236908
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,0.70669150352478,0.882325887680054,254.596633911133,0.315897226333618,148.927673339844,0.0431289672851562,38.0688896179199,449.802551269531,15.5378828048706,18.1076908111572,0.132820084691048,47.8505058288574,5.96460914611816,0.168025285005569,5.59776449203491,0.867179930210114,312.415069580078,2.79894876480103,0.29330849647522,-0.366204589605331,24.9343090057373,105.668960571289,-0.0564327612519264
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.59515380859375,0.475827068090439,272.984558105469,0.323671162128448,87.2901306152344,0.0384102463722229,85.1741409301758,366.715087890625,17.6179752349854,12.6852769851685,0.0165023356676102,7.56927490234375,2.44995594024658,0.16748870909214,8.08099460601807,0.98349767923355,451.109741210938,2.41578602790833,0.404846161603928,-0.323675572872162,29.554723739624,185.694442749023,-0.0264284648001194
+InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,0.540345251560211,1.00546002388,281.795867919922,0.2040825933218,42.0809783935547,0.0326385721564293,125.013877868652,970.413269042969,17.0213661193848,24.5631046295166,0.17077973484993,89.063461303711,1.84241688251495,0.28351229429245,8.8768253326416,0.829220235347748,432.447265625,0.0,0.459654718637466,-0.855313241481781,41.876895904541,239.714874267578,-0.0753964558243752
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,0.467494815587997,1.19788253307343,340.107482910156,0.122495017945766,-47.2957458496094,0.0304876249283552,281.839996337891,1864.13269042969,22.1800727844238,29.3471050262451,0.124188616871834,90.3485488891602,0.460484504699707,0.162629261612892,16.1362419128418,0.875811398029327,637.162170410156,2.13784885406494,0.532505214214325,-1.36446154117584,54.006893157959,387.403228759766,-0.0777458325028419
+InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,0.646924555301666,1.065070271492,448.177368164062,0.21163721382618,203.573226928711,0.0356990769505501,169.457244873047,1140.5673828125,24.7316608428955,27.635347366333,0.112241521477699,77.7588500976562,5.33406114578247,0.139324873685837,17.133638381958,0.887758493423462,615.022705078125,0.92013168334961,0.353075444698334,-0.581289112567902,46.3866539001465,244.604156494141,-0.045278288424015
+InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,0.860318183898926,1.17061698436737,571.121032714844,0.273504912853241,478.393463134766,0.0285479575395584,61.5570793151855,903.284973144531,18.9515228271484,39.9718322753906,0.0187379717826843,12.4391765594482,3.21690225601196,0.0502289459109306,12.580943107605,0.981262028217316,651.409484863281,0.0,0.139681816101074,-0.190062120556831,59.1061706542969,92.7275848388672,-0.0133749898523092
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.641959011554718,1.12905883789062,362.174377441406,0.154014647006989,160.178192138672,0.0332593284547329,113.960311889648,992.246887207031,18.7639331817627,23.6245193481445,0.177339822053909,100.049911499023,0.435466170310974,0.0970291495323181,10.5860595703125,0.822660207748413,464.120666503906,0.0366172306239605,0.358040988445282,-0.629712104797363,35.9554824829102,201.996200561523,-0.0629930198192596
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.879601061344147,0.901528418064117,438.999267578125,0.313799649477005,378.909454345703,0.0270327404141426,29.9901561737061,511.530700683594,13.4917440414429,33.2229347229004,0.0352013260126114,17.5685958862305,3.68190312385559,0.213161021471024,6.73358154296875,0.96479868888855,481.520446777344,0.375765830278397,0.120398938655853,-0.123400330543518,40.6830673217773,60.0897903442383,-0.0168833117932081
+InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,0.724852025508881,1.24161696434021,465.593566894531,0.159692153334618,288.858032226562,0.0263665299862623,113.522369384766,1100.26135253906,16.9359893798828,33.8457946777344,0.111468836665154,71.5996780395508,6.79903745651245,0.14474929869175,10.8784780502319,0.888531148433685,570.729431152344,0.0546260438859463,0.275147944688797,-0.471307724714279,61.1942024230957,176.735534667969,-0.0376661159098148
+InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.628050446510315,1.28516399860382,356.751434326172,0.159031242132187,145.472991943359,0.0448070541024208,120.012481689453,1162.34533691406,25.4517459869385,23.9633121490479,0.242170304059982,137.559967041016,0.353264272212982,0.141142174601555,14.4573526382446,0.75782972574234,430.469940185547,0.346220999956131,0.371949523687363,-0.76111102104187,44.236686706543,211.278457641602,-0.0594206601381302
+InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,0.805468142032623,2.13214540481567,519.255615234375,0.146346852183342,393.848083496094,0.0424414575099945,80.8455810546875,1706.48010253906,27.3604412078857,41.9590377807617,0.227848649024963,146.885620117188,2.99247479438782,0.0988014787435532,17.6382656097412,0.772151350975037,497.777465820312,0.372860819101334,0.194531843066216,-0.514942944049835,59.1629638671875,125.407493591309,-0.0559379793703556
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,0.921611905097961,1.52937793731689,578.163146972656,0.187702551484108,528.987182617188,0.0392314903438091,30.8499813079834,1041.0439453125,24.6114463806152,38.5721397399902,0.0532400906085968,33.3995895385742,0.288659989833832,0.180045887827873,15.4397211074829,0.94675987958908,593.939453125,0.357063323259354,0.078388124704361,-0.130081936717033,44.9318618774414,49.1759300231934,-0.0123077761381865
+InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,0.724420011043549,1.30661034584045,477.462341308594,0.188778638839722,295.828674316406,0.0457673966884613,119.714004516602,1188.78771972656,30.1651077270508,27.4769325256348,0.086405523121357,56.9495315551758,0.290314853191376,0.174349933862686,19.8817005157471,0.913594484329224,602.146423339844,2.19322800636292,0.275579959154129,-0.497053682804108,48.6570663452148,181.633651733398,-0.0303025562316179
+InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,0.866719663143158,1.4905709028244,508.594573974609,0.191387161612511,430.385131835938,0.0369574539363384,45.8935966491699,1009.17626953125,21.6867809295654,35.2285194396973,0.1038598716259,60.945384979248,2.04938387870789,0.173730850219727,12.7258892059326,0.896140158176422,525.858581542969,0.229692965745926,0.13328030705452,-0.229213386774063,40.8734817504883,78.2094192504883,-0.0293951332569122
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.850564539432526,1.12933993339539,383.182434082031,0.245303764939308,315.861236572266,0.0446688905358315,30.3284530639648,598.15771484375,20.123498916626,27.0801391601562,0.163881585001945,73.8292541503906,5.3023533821106,0.20958337187767,9.06571006774902,0.836118400096893,376.674407958984,0.949120461940765,0.149435445666313,-0.198413401842117,32.9798583984375,67.3212127685547,-0.0296910926699638
+InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,0.657832264900208,1.14166617393494,316.862182617188,0.227257460355759,152.048095703125,0.0626880750060081,79.3870315551758,835.947875976562,30.1953582763672,19.1368980407715,0.23926368355751,115.247634887695,5.81188678741455,0.12090639770031,14.5443868637085,0.760736346244812,366.428619384766,2.95821499824524,0.342167735099792,-0.593831241130829,33.1451034545898,164.814071655273,-0.0624109953641891
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.521506428718567,0.375629901885986,180.248031616211,0.370110929012299,14.8665075302124,0.0384917445480824,57.1607398986816,248.949554443359,13.3038835525513,12.8724489212036,0.0295692123472691,10.2199935913086,3.78253126144409,0.180335879325867,4.59821510314941,0.970430791378021,335.409545898438,3.15561461448669,0.478493571281433,-0.344648689031601,23.8875503540039,165.38151550293,-0.0508604496717453
+InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,0.297980636358261,0.469020634889603,155.421203613281,0.170144110918045,-210.739135742188,0.0428407043218613,190.982467651367,820.9677734375,22.3449192047119,17.2892417907715,0.171685516834259,89.5479965209961,3.73588895797729,0.193659320473671,11.6546974182129,0.828314483165741,432.033538818359,9.85768127441406,0.702019333839417,-1.10497641563416,38.2267570495605,366.160339355469,-0.110573455691338
+InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,0.58237487077713,1.57818996906281,571.556762695312,0.138440653681755,161.689392089844,0.0336356572806835,402.253784179688,2659.58203125,33.0108489990234,35.5637245178223,0.189889475703239,186.36213684082,4.53008508682251,0.108842618763447,32.3976440429688,0.8101105093956,795.062072753906,0.184839501976967,0.41762512922287,-1.13173115253448,54.0342750549316,409.867401123047,-0.0564767085015774
+InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,0.83964079618454,2.01889038085938,685.418334960938,0.131339818239212,554.513427734375,0.04264996945858,106.860740661621,1962.82409667969,34.816162109375,47.5517959594727,0.099727101624012,81.409553527832,0.718158543109894,0.122472636401653,28.4212436676025,0.900272905826569,734.913696289062,2.60426926612854,0.160359174013138,-0.385578691959381,57.150203704834,130.904922485352,-0.021842397749424
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.760747909545898,0.860034763813019,397.470642089844,0.286701619625092,272.4677734375,0.0449332669377327,65.3106918334961,590.662658691406,23.4764423370361,20.8208980560303,0.19308964908123,100.884231567383,10.6470775604248,0.268463432788849,12.2658195495605,0.806910336017609,421.589294433594,3.89213681221008,0.23925207555294,-0.270477384328842,28.3591022491455,125.002876281738,-0.0484465137124062
+InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,0.689024269580841,1.09513807296753,361.873962402344,0.236302256584167,198.550247192383,0.0346561707556248,85.7772369384766,834.751403808594,18.2013397216797,26.4425182342529,0.168907970190048,88.710075378418,6.48735380172729,0.179376974701881,9.55930137634277,0.83109200000763,436.487609863281,0.812327563762665,0.310975700616837,-0.49426606297493,37.8394813537598,163.323715209961,-0.0530772469937801
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,,,,,,,,,,6.74399995803833,,,,,,,,,,,5.45599985122681,,
+InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,0.567753434181213,0.68843799829483,381.457092285156,0.232381477952003,91.0431594848633,0.0142590310424566,195.120697021484,814.687316894531,9.58022975921631,26.1293468475342,0.0,0.0,0.0,0.12104107439518,6.43667840957642,1.0,671.871032714844,0.0913578867912292,0.432246536016464,-0.524127066135406,45.1506538391113,290.413940429688,-0.0373243056237698
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.745644688606262,1.27897703647614,430.100646972656,0.206955119967461,283.384155273438,0.0445821732282639,84.6286087036133,989.393432617188,25.715763092041,30.8576908111572,0.18680340051651,107.751411437988,3.17088961601257,0.162674844264984,14.8332939147949,0.81319659948349,469.065765380859,0.583213090896606,0.254355311393738,-0.436286389827728,36.96630859375,146.716522216797,-0.0450978353619576
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.769167363643646,0.81919664144516,301.543151855469,0.327276051044464,211.047897338867,0.04916962236166,35.4776191711426,417.537933349609,19.2763805389404,15.1972770690918,0.13384872674942,52.4738426208496,6.45907211303711,0.116597458720207,7.55708169937134,0.86615127325058,339.564575195312,2.93274879455566,0.230832636356354,-0.245846778154373,24.1187229156494,90.4952621459961,-0.0476716384291649
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.671090006828308,0.787730693817139,202.734375,0.334810435771942,103.371612548828,0.0862352028489113,30.017204284668,354.603973388672,26.0514068603516,8.74565601348877,0.634125351905823,191.567459106445,8.50523853302002,0.179192587733269,7.87005519866943,0.365874618291855,110.529670715332,4.00374794006348,0.32890996336937,-0.386077105998993,13.0203437805176,99.3627624511719,-0.128758072853088
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.517562508583069,0.330248773097992,205.721923828125,0.204338550567627,13.9615650177002,0.0325427353382111,76.2213439941406,253.627426147461,12.9351615905762,10.2588634490967,0.0,0.0,14.5782222747803,0.114716917276382,5.14149761199951,1.0,397.482299804688,0.60248464345932,0.482437491416931,-0.307836055755615,29.3011379241943,191.760360717773,-0.0391595289111137
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.608793795108795,0.410834431648254,214.263885498047,0.419594079256058,76.5795593261719,0.0284172501415014,48.4577522277832,237.506423950195,10.0013999938965,18.3120708465576,0.0230967812240124,8.1288709640503,2.89178729057312,0.146410778164864,3.51997470855713,0.976903200149536,343.8193359375,0.745916306972504,0.391206204891205,-0.263999044895172,23.4679298400879,137.684326171875,-0.0225627925246954
+InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,0.57977819442749,1.47517263889313,461.981353759766,0.121905036270618,127.138381958008,0.0354200564324856,266.811004638672,2027.41931152344,28.2235641479492,34.9157600402832,0.147965580224991,117.902572631836,1.74974536895752,0.137503206729889,22.489221572876,0.852034389972687,678.921752929688,0.285403162240982,0.420221835374832,-1.06920158863068,66.5182418823242,334.842956542969,-0.0648470371961594
+InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,0.636946976184845,0.993766069412231,414.652770996094,0.214929088950157,178.305099487305,0.0371828824281693,153.862426757812,1015.69226074219,24.2060718536377,26.6773471832275,0.0584538392722607,38.0534744262695,2.16681146621704,0.141326069831848,15.7581634521484,0.941546142101288,612.946960449219,2.91695189476013,0.363052994012833,-0.566436052322388,52.6246528625488,236.34765625,-0.0315665826201439
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,0.567219316959381,1.11883914470673,396.724731445312,0.157456174492836,94.029151916504,0.0282218214124441,211.711441040039,1379.60534667969,19.7389163970947,30.9535541534424,0.0364743508398533,25.5109024047852,1.07171738147736,0.219272434711456,13.8057985305786,0.963525652885437,673.909423828125,0.0,0.432780653238297,-0.853659093379974,60.6044464111328,302.695587158203,-0.0533063746988773
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,0.44924333691597,0.544121146202087,216.412963867188,0.270457625389099,-48.9017944335938,0.0531489998102188,127.809471130371,583.466125488281,25.6033458709717,8.58403491973877,0.304378867149353,146.627746582031,8.06433582305908,0.243359208106995,12.3338413238525,0.695621132850647,335.099975585938,6.65073442459106,0.550756692886353,-0.667073607444763,27.9979648590088,265.314758300781,-0.0916451215744019
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,0.515916645526886,0.663444340229034,256.267700195312,0.242245644330978,15.812331199646,0.0275248978286982,119.439743041992,638.762329101562,13.6722526550293,22.093656539917,0.0550222061574459,27.3308010101318,4.1186318397522,0.231343492865562,6.7913236618042,0.944977819919586,469.392303466797,0.254886478185654,0.484083354473114,-0.622508227825165,34.8903427124023,240.455383300781,-0.0632110610604286
+InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,0.546641826629639,0.726476848125458,275.61669921875,0.145919770002365,47.0336265563965,0.0218206085264683,115.251533508301,670.072143554688,11.0019454956055,28.9706916809082,0.00119632296264172,0.603185772895813,0.154716908931732,0.280433714389801,5.54717874526978,0.998803675174713,503.596588134766,0.0,0.453358143568039,-0.602504551410675,40.7893104553223,228.583068847656,-0.054685216397047
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.570110499858856,0.353507429361343,246.152038574219,0.0995416045188904,60.5420913696289,0.0353106409311295,80.1393127441406,267.721923828125,15.245792388916,10.9320697784424,0.0,0.0,3.44349408149719,0.100572310388088,6.58255338668823,1.0,431.761962890625,1.75764381885529,0.429889500141144,-0.266560852527618,27.7879295349121,185.609939575195,-0.0249800272285938
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,0.338191628456116,0.381869494915009,218.923782348633,0.19281043112278,-209.488906860352,0.027668159455061,277.3271484375,730.940734863281,17.910608291626,14.7152423858643,0.115435741841793,74.7257690429688,5.84793853759766,0.184768676757812,11.5941905975342,0.884564280509949,572.610717773438,2.41474652290344,0.661808371543884,-0.747281670570374,38.3447570800781,428.412689208984,-0.0797166675329208
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.666642725467682,0.641368508338928,213.389343261719,0.288775503635406,106.683181762695,0.088629201054573,34.1561622619629,307.959808349609,28.3698101043701,7.21924209594727,0.282198935747147,90.3306045532227,16.4234256744385,0.196890890598297,9.08104801177979,0.717801094055176,229.764892578125,8.36280918121338,0.333357244729996,-0.320718795061111,11.9207582473755,106.706161499023,-0.084882490336895
+InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,0.717946588993073,1.26327526569366,463.972961425781,0.180568277835846,281.695922851562,0.0352506227791309,117.796516418457,1137.12023925781,22.7807140350342,30.9557609558105,0.0975222140550613,63.0237274169922,3.53795719146729,0.158657923340797,14.72203540802,0.9024778008461,583.226257324219,0.0,0.282053411006927,-0.496291965246201,54.0422401428223,182.277008056641,-0.0381679125130177
+InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,0.758621096611023,1.10138845443726,438.543518066406,0.179410561919212,299.007263183594,0.0296888370066881,80.6630935668945,839.273193359375,17.1625175476074,33.6617622375488,0.0295816827565432,17.1005725860596,0.221931234002113,0.198905199766159,9.92130374908447,0.970418334007263,560.979187011719,0.481658130884171,0.241378888487816,-0.350440979003906,50.4982376098633,139.536254882812,-0.0186875779181719
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.720872163772583,1.29502010345459,385.595092773438,0.159461587667465,236.289413452148,0.0403476022183895,79.8637390136719,960.929382324219,21.5819644927979,38.3149337768555,0.171683073043823,91.8334197998047,2.25247740745544,0.254984200000763,11.54421043396,0.828316926956177,443.0673828125,4.13907957077026,0.279127836227417,-0.501442730426788,41.1890678405762,149.305694580078,-0.0501615107059479
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.399737417697906,0.259996026754379,154.983169555664,0.194819450378418,-77.7461013793945,0.0215218458324671,90.2320404052734,252.174789428711,8.34428787231445,9.0712423324585,0.0,0.0,8.53318786621094,0.202244848012924,3.23518419265747,1.0,387.712463378906,1.90173804759979,0.600262582302094,-0.390421032905579,21.7287578582764,232.729278564453,-0.0589252971112728
+InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,0.433235287666321,0.61028528213501,241.462585449219,0.200257673859596,-74.4222946166992,0.0268808640539646,176.057632446289,785.118286132812,14.9819812774658,16.4908638000488,0.148719772696495,82.8885879516602,2.41811919212341,0.250377357006073,8.35016918182373,0.851280212402344,474.458862304688,1.60630214214325,0.566764712333679,-0.798384070396423,34.9871368408203,315.884887695312,-0.0761615410447121
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.70847886800766,0.969667553901672,387.962615966797,0.230232909321785,228.325790405273,0.0599826388061047,87.4170303344727,749.478149414062,32.8464584350586,16.6800708770752,0.260796099901199,142.811782836914,9.37618350982666,0.214623674750328,17.986701965332,0.739203929901123,404.787628173828,10.5361642837524,0.291521161794662,-0.398993700742722,27.4759292602539,159.636810302734,-0.0568892695009708
+InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,0.634375751018524,1.13677680492401,477.850982666016,0.166620895266533,202.440185546875,0.0231552235782146,207.456405639648,1349.81604003906,17.4419441223145,34.1001739501953,0.128730982542038,96.9681243896484,0.170826256275177,0.148996785283089,13.1383495330811,0.871269047260284,656.293640136719,0.365488320589066,0.365624278783798,-0.655184626579285,54.4178237915039,275.410766601562,-0.0429016835987568
+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%2C1-2H3,0.746878564357758,1.23874318599701,469.217956542969,0.18797579407692,310.197296142578,0.0306322816759348,99.9029388427734,1041.9716796875,19.2443828582764,29.7985534667969,0.126673817634583,79.5813827514648,0.931480646133423,0.177267998456955,12.0900650024414,0.873326182365417,548.657287597656,0.936573028564453,0.253121465444565,-0.419817209243774,46.0374450683594,159.02067565918,-0.03878990188241
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.773497104644775,0.375131607055664,269.026214599609,0.127306953072548,190.247360229492,0.0320309400558472,27.399694442749,168.678955078125,11.1405239105225,13.118483543396,0.0,0.0,2.17797565460205,0.127917096018791,3.87473106384277,1.0,347.805114746094,1.67523467540741,0.226502925157547,-0.10984967648983,23.841516494751,78.7788696289062,-0.0136195411905646
+InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,0.654502630233765,1.22927296161652,417.205841064453,0.171221300959587,196.972152709961,0.030706349760294,140.385650634766,1197.22546386719,19.5734405517578,33.0725173950195,0.131806045770645,84.0183868408203,2.45272278785706,0.128920406103134,12.4768848419189,0.868193924427032,553.421142578125,0.462198495864868,0.345497369766235,-0.648905873298645,51.893482208252,220.233673095703,-0.0571286492049694
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.231291398406029,0.227322593331337,107.614074707031,0.362385421991348,-250.046737670898,0.0350800938904285,166.410598754883,457.291107177734,16.3218860626221,3.19320702552795,0.12475061416626,58.0433311462402,10.2996845245361,0.221260190010071,7.59416389465332,0.87524938583374,407.231567382812,6.55404186248779,0.76870858669281,-0.755518138408661,22.9287929534912,357.660827636719,-0.110433012247086
+InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,0.639572381973267,1.03926360607147,539.373779296875,0.164218008518219,235.412551879883,0.0333614870905876,256.341125488281,1370.36462402344,28.1349086761475,32.0377616882324,0.0555803664028645,46.8728637695312,1.28610420227051,0.201191753149033,23.7271518707275,0.944419622421265,796.462097167969,0.41759580373764,0.360427618026733,-0.585671484470367,57.6602401733398,303.961212158203,-0.0416968651115894
+InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,0.709640324115753,0.97545862197876,559.6435546875,0.242067709565163,330.6572265625,0.0257271453738213,180.58544921875,1084.03625488281,20.2891960144043,27.8113460540771,0.039529699832201,31.1743011474609,0.124088644981384,0.168674886226654,16.0006656646729,0.96047031879425,757.45556640625,0.73203444480896,0.290359675884247,-0.399123132228851,46.626651763916,228.986312866211,-0.0221900418400764
+InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,0.685423493385315,1.39089334011078,471.433197021484,0.186276659369469,255.067993164062,0.0387947931885719,148.815628051758,1395.71252441406,26.6829948425293,33.1565551757812,0.124495185911655,85.6275863647461,4.05828523635864,0.111945398151875,18.3525218963623,0.875504791736603,602.170776367188,0.292204141616821,0.314576476812363,-0.638353228569031,58.1174468994141,216.365188598633,-0.0564231127500534
+InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,0.727663338184357,1.05046033859253,384.503326416016,0.264784634113312,240.598388671875,0.0312836058437824,76.0405502319336,762.814208984375,16.5305137634277,29.3245544433594,0.0570754110813141,30.1591167449951,0.452445924282074,0.158021047711372,8.73486042022705,0.942924618721008,498.249145507812,0.0,0.272336632013321,-0.393147259950638,45.9534454345703,143.904937744141,-0.0388475880026817
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,0.373637199401855,0.548054993152618,159.913711547852,0.195450514554977,-108.164520263672,0.0215299520641565,114.735321044922,627.783142089844,9.2146463394165,25.2584495544434,0.137301623821259,58.763988494873,3.19500374794006,0.310289740562439,3.94379425048828,0.862698376178741,369.227935791016,0.410240143537521,0.626362800598145,-0.918755650520325,29.0055503845215,268.078216552734,-0.0862441509962082
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,0.485566586256027,0.999074220657349,373.940612792969,0.149161353707314,-22.2306785583496,0.0347566939890385,305.09619140625,1584.53845214844,26.7665424346924,27.170726776123,0.209630027413368,161.438583374023,2.87161159515381,0.129923895001411,20.6132335662842,0.790369987487793,608.673278808594,0.24515588581562,0.51443338394165,-1.05846893787384,59.1452751159668,396.171264648438,-0.0771216601133347
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,0.502443730831146,0.907623410224915,299.473968505859,0.185599327087402,2.91313171386719,0.0335932299494743,176.760559082031,1076.68786621094,20.0227336883545,22.2476902008057,0.215797916054726,128.623062133789,4.37123918533325,0.163991138339043,11.9342460632324,0.784202098846436,467.411712646484,0.76328045129776,0.497556239366531,-0.89879447221756,41.6143074035645,296.560821533203,-0.0781429186463356
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.777096569538116,1.18828475475311,521.264831542969,0.201694160699844,371.744537353516,0.0265853386372328,100.295997619629,1025.72033691406,17.8330497741699,37.6853485107422,0.0758819952607155,50.9005165100098,1.54514157772064,0.195726349949837,11.9621448516846,0.924117982387543,619.884643554688,0.64693409204483,0.222903415560722,-0.340849161148071,46.2586517333984,149.520294189453,-0.0256520416587591
+InChI%3D1S%2FC6H13NO3S.Na%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%3B%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,0.43532794713974,0.394772529602051,217.582122802734,0.194502875208855,-64.6477508544922,0.0174320861697197,141.061874389648,453.249237060547,8.71276569366455,21.2124843597412,0.00241365074180067,1.20637154579163,0.61868691444397,0.46095198392868,4.35474491119385,0.997586369514465,498.605621337891,0.556079387664795,0.56467205286026,-0.512066900730133,48.5675163269043,282.229888916016,-0.0383765548467636
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.672062873840332,0.544765055179596,324.458740234375,0.420945674180984,166.137161254883,0.0285687632858753,76.4345550537109,391.335174560547,13.7924365997314,24.6541042327881,0.0109720062464476,5.29706859588623,2.22977805137634,0.125902980566025,6.65871715545654,0.989027976989746,477.483276367188,0.0,0.327937126159668,-0.265821367502213,37.8338966369629,158.321594238281,-0.0196132007986307
+InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,,,,,,,,,,19.7276916503906,,,,,,,,,,,35.3923072814941,,
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,0.543973207473755,1.14072263240814,415.858764648438,0.157860830426216,67.233642578125,0.0244822017848492,266.518310546875,1603.13781738281,18.7162494659424,35.2959671020508,0.199334904551506,152.388320922852,5.19253063201904,0.129117384552956,14.3082704544067,0.800665080547333,612.095581054688,0.511631548404694,0.456026762723923,-0.956297159194946,55.7060317993164,348.625122070312,-0.0610883720219135
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.925900340080261,0.700981259346008,397.909240722656,0.364110440015793,366.064636230469,0.0315155833959579,13.6853504180908,325.358367919922,13.5439434051514,25.8241405487061,0.0155570488423109,6.68570184707642,1.28687250614166,0.0588592812418938,5.8205623626709,0.984442949295044,423.068176269531,1.19141042232513,0.0740996748209,-0.0560994334518909,36.6558609008789,31.8446235656738,-0.00658921478316188
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.545274436473846,0.87329649925232,378.811706542969,0.231605246663094,62.9059257507324,0.0306030232459307,219.465270996094,1112.64025878906,21.2604541778564,22.9453125,0.0814262256026268,56.5682220458984,3.03409314155579,0.189310237765312,14.7700099945068,0.918573796749115,638.149230957031,0.428655713796616,0.454725533723831,-0.728275835514069,49.0946884155273,315.905792236328,-0.0462641939520836
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.75564569234848,1.23727214336395,407.209289550781,0.192818626761436,275.529388427734,0.0427327752113342,70.9608688354492,882.361389160156,23.0282287597656,31.2716903686523,0.250544220209122,135.015579223633,6.83112192153931,0.279719978570938,12.4096632003784,0.749455749988556,403.873596191406,0.616372108459473,0.24435430765152,-0.400098592042923,29.4303092956543,131.679885864258,-0.0622358582913876
+InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,0.80006605386734,1.51611173152924,480.509979248047,0.166773527860641,360.432098388672,0.0367705784738064,72.117317199707,1138.10388183594,22.083963394165,36.7634162902832,0.193021982908249,115.926658630371,2.8687105178833,0.136126726865768,13.2633600234985,0.806977987289429,484.661193847656,0.560811281204224,0.199933916330338,-0.378871411085129,51.9745826721191,120.077880859375,-0.0530263409018517
+InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,0.720650434494019,1.11779546737671,502.939300537109,0.198096320033073,307.982269287109,0.0324568375945091,136.059814453125,1082.50183105469,22.6515102386475,30.0689678192139,0.108654461801052,75.8295516967773,1.212935090065,0.171487107872963,15.8084058761597,0.89134556055069,622.066772460938,0.706488013267517,0.279349565505981,-0.433297038078308,51.8490333557129,194.957046508789,-0.0448131076991558
+InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,0.623533725738525,1.42002582550049,439.570068359375,0.145881503820419,174.174163818359,0.0289806798100471,187.095092773438,1605.47839355469,20.4303932189941,33.4991416931152,0.09490717202425,66.9063262939453,0.972162246704102,0.183580607175827,14.4027328491211,0.90509283542633,638.059631347656,0.0,0.376466274261475,-0.85735833644867,52.7548599243164,265.395904541016,-0.0564489923417568
+InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.466707199811935,1.26343679428101,367.475830078125,0.123649261891842,-52.4281349182129,0.0302953235805035,330.623870849609,2131.53881835938,23.8539257049561,32.7041053771973,0.175161749124527,137.918823242188,1.15501606464386,0.108797632157803,18.7820987701416,0.82483822107315,649.4609375,0.246350795030594,0.533292770385742,-1.44369256496429,50.6938934326172,419.903961181641,-0.0690590739250183
+InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,0.709828197956085,2.08156132698059,473.365417480469,0.120164826512337,279.857635498047,0.0445933267474174,129.045166015625,1955.59643554688,29.7380962371826,36.6569328308105,0.145465239882469,97.0068740844727,0.879494607448578,0.100263960659504,19.8315391540527,0.85453474521637,569.866333007812,0.0378379970788956,0.290171772241592,-0.850924730300903,50.521068572998,193.507797241211,-0.0594207607209682
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,0.704985320568085,0.717226445674896,317.774261474609,0.323155164718628,184.795486450195,0.0489155240356922,59.9405860900879,458.579803466797,22.0488224029541,15.3048982620239,0.0499854870140553,22.5311107635498,5.74869394302368,0.125547036528587,9.93857288360596,0.950014531612396,428.221923828125,1.36090517044067,0.295014709234238,-0.300137281417847,32.655101776123,132.978775024414,-0.0286325681954622
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,0.56048321723938,0.954232513904572,385.737121582031,0.178589627146721,83.2517929077148,0.0489779785275459,208.177185058594,1171.71081542969,33.7077445983887,26.2247257232666,0.104746416211128,72.0888366699219,0.883662939071655,0.244504541158676,23.1984252929688,0.895253598690033,616.133605957031,8.74277782440186,0.43951678276062,-0.748285055160522,49.0152740478516,302.485321044922,-0.0623806342482567
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,0.447660624980927,0.772009015083313,301.526824951172,0.199034810066223,-70.5075225830078,0.0263439100235701,250.587890625,1161.58361816406,17.744234085083,21.142276763916,0.0374874547123909,25.250093460083,1.01462304592133,0.241636574268341,11.9518280029297,0.96251255273819,648.311096191406,0.0455948673188686,0.552339375019073,-0.952531695365906,41.8937225341797,372.034362792969,-0.0705605894327164
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,0.317573845386505,0.468252003192902,158.872955322266,0.223618224263191,-182.524993896484,0.0481148175895214,170.791458129883,737.632690429688,24.0704441070557,9.82682800292969,0.3320052921772,166.092590332031,8.08149147033691,0.193657428026199,12.0417423248291,0.667994678020477,334.178314208984,3.50190234184265,0.682426154613495,-1.00621449947357,25.0331726074219,341.39794921875,-0.116360269486904
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,0.522000551223755,1.06877326965332,191.049865722656,0.191934525966644,16.1042041778564,0.0824195444583893,64.0293350219727,749.35986328125,30.1651840209961,11.6196556091309,0.780057191848755,285.497467041016,4.74455499649048,0.155998602509499,11.040322303772,0.219942778348923,80.4980773925781,0.853634595870972,0.477999448776245,-0.978682935237885,20.7063446044922,174.945663452148,-0.160109475255013
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.523516893386841,0.576881408691406,179.813049316406,0.297334164381027,16.1547737121582,0.0512460544705391,56.2119255065918,378.48291015625,17.6015510559082,7.95044898986816,0.329834997653961,113.288856506348,9.06048107147217,0.265142470598221,6.04562759399414,0.670165002346039,230.182464599609,0.692084968090057,0.476483076810837,-0.525053203105927,19.6915512084961,163.658279418945,-0.0887858048081398
+InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,0.520984292030334,0.803903877735138,438.693969726562,0.175284057855606,35.3395538330078,0.0237294901162386,339.643920898438,1299.32116699219,19.9813785552979,25.5923118591309,0.0155971553176641,13.1335592269897,0.0309752486646175,0.270110368728638,16.8252868652344,0.98440283536911,828.914794921875,3.49977803230286,0.479015707969666,-0.739144325256348,43.4876861572266,403.354400634766,-0.0537959635257721
+InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,0.366828233003616,0.671342432498932,163.115188598633,0.180160999298096,-118.433288574219,0.0473414324223995,125.194381713867,813.791137695312,21.0510139465332,11.0430345535278,0.301178872585297,133.923309326172,5.91579008102417,0.156022682785988,9.36062145233154,0.698821127414703,310.740356445312,0.736005425453186,0.633171737194061,-1.1587849855423,25.176965713501,281.548492431641,-0.126973047852516
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.584900200366974,0.34447318315506,204.424911499023,0.51353257894516,59.3458976745605,0.0469078682363033,50.705680847168,205.838073730469,16.3944835662842,6.31924200057983,0.0589884705841541,20.6167011260986,10.5873470306396,0.210716232657433,5.72993612289429,0.941011548042297,328.88720703125,6.22306823730469,0.415099799633026,-0.244470342993736,17.8407573699951,145.079010009766,-0.0503852292895317
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0661656036973,0.00914100557565689,24.9073314666748,0.25,-326.624603271484,0.00457050278782845,132.330429077148,52.0063819885254,1.72051680088043,14.3599996566772,0.0,0.0,20.0239715576172,0.5,0.647670090198517,1.0,376.439270019531,1.13215148448944,0.933834373950958,-0.129012435674667,24.9200000762939,351.531951904297,-0.0322531089186668
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,0.6436727643013,0.840623438358307,360.305999755859,0.267842322587967,160.84619140625,0.031925193965435,111.650764465332,731.042602539062,17.8706302642822,20.094898223877,0.11131838709116,62.3122215270996,6.07176446914673,0.225141242146492,10.0033674240112,0.888681590557098,497.453552246094,1.01957595348358,0.3563272356987,-0.465356051921844,32.8611030578613,199.45979309082,-0.0454046837985516
+InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,0.63306999206543,2.19999504089355,431.809997558594,0.107488229870796,181.531127929688,0.0593861788511276,170.712448120117,2370.34155273438,40.5066528320312,29.337760925293,0.405944466590881,276.890197753906,2.08769941329956,0.0630701333284378,27.6291389465332,0.594055533409119,405.198699951172,0.618091583251953,0.36693000793457,-1.27512633800507,62.6722373962402,250.278884887695,-0.098344512283802
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,,,,,,,,,,18.0064487457275,,,,,,,,,,,14.2235507965088,,
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,0.785292267799377,0.662684142589569,390.909759521484,0.316909849643707,284.030609130859,0.0235665868967772,53.2032432556152,420.06884765625,11.7311849594116,25.9889335632324,0.0597928687930107,29.7642269134521,7.57217025756836,0.309442311525345,5.83965349197388,0.940207123756409,468.024658203125,1.05100667476654,0.214707762002945,-0.181185320019722,33.3110656738281,106.879135131836,-0.024080241099
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,0.394584506750107,0.593145847320557,238.627685546875,0.176739528775215,-127.501495361328,0.0120514631271362,221.419143676758,909.080383300781,7.28820514678955,25.5923118591309,0.0,0.0,0.0,0.277267694473267,4.40759229660034,1.0,604.756896972656,0.0,0.605415523052216,-0.910070419311523,41.7276878356934,366.129180908203,-0.0682582855224609
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.351318180561066,0.368286639451981,194.269668579102,0.124397866427898,-164.434234619141,0.0227996148169041,198.353790283203,579.681884765625,12.6075849533081,11.9388628005981,0.0,0.0,8.95417976379395,0.265073329210281,6.97166109085083,1.0,552.973571777344,0.0,0.648681819438934,-0.680012762546539,41.5411376953125,358.703918457031,-0.068982906639576
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.608312606811523,0.766059935092926,262.439392089844,0.217186108231544,93.4568481445312,0.0329512134194374,72.9027709960938,543.298034667969,14.2158765792847,23.1924839019775,0.080096572637558,34.5554161071777,6.32747364044189,0.231139644980431,6.13304090499878,0.919903457164764,396.866516113281,0.0464733839035034,0.391687422990799,-0.493259608745575,33.1075172424316,168.982543945312,-0.0572051666676998
+InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,0.688860356807709,1.1756237745285,521.025085449219,0.181991517543793,285.692108154297,0.0368028022348881,177.995956420898,1290.81665039062,27.8360958099365,33.2133827209473,0.107818052172661,81.5490417480469,1.79328739643097,0.15588952600956,21.0540542602539,0.892181932926178,674.808959960938,3.31410026550293,0.311139643192291,-0.530997514724731,60.2226181030273,235.332946777344,-0.0340267680585384
+InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,0.686367809772491,1.06635844707489,300.114624023438,0.209595710039139,162.978805541992,0.0590966306626797,59.9626922607422,679.323364257812,25.8400268554688,16.58127784729,0.217505887150764,95.1045455932617,4.81702184677124,0.1807641685009,11.29856300354,0.782494127750397,342.145874023438,1.28476238250732,0.313632190227509,-0.487266957759857,28.0787239074707,137.135818481445,-0.0519423112273216
+InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,0.605750203132629,1.49732792377472,402.245208740234,0.142557471990585,140.445724487305,0.0496901385486126,173.846557617188,1641.42358398438,32.9964714050293,30.9233112335205,0.190177962183952,126.286666870117,3.39405536651611,0.116432093083858,21.9111309051514,0.809822022914886,537.757995605469,0.0468201227486134,0.394249796867371,-0.974529147148132,45.5766868591309,261.799499511719,-0.0769556015729904
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,0.680943369865417,0.805061757564545,317.071594238281,0.304835230112076,168.507400512695,0.0507472418248653,69.1768035888672,550.509155273438,23.6297302246094,15.9924840927124,0.267075657844543,124.359985351562,11.1642303466797,0.248006895184517,11.0028486251831,0.732924342155457,341.275787353516,1.87187576293945,0.319056659936905,-0.377212464809418,28.0075168609619,148.564193725586,-0.0557155348360538
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.202976554632187,0.0846370607614517,74.8477935791016,0.405199259519577,-219.05534362793,0.0846370607614517,108.377044677734,153.761566162109,31.2099933624268,2.46300005912781,0.202976554632187,74.8477935791016,20.8091773986816,1.0,11.508713722229,0.797023475170135,293.903137207031,74.8477935791016,0.797023475170135,-0.332342445850372,8.85700035095215,293.903137207031,-0.0779095143079758
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,0.545033276081085,0.802487015724182,248.720443725586,0.227770626544952,41.1009750366211,0.0352168083190918,94.7450561523438,671.898193359375,16.070837020874,18.9342765808105,0.112526722252369,51.3504371643066,4.196861743927,0.283025085926056,7.33376407623291,0.887473285198212,404.989471435547,0.0,0.454966723918915,-0.669876277446747,29.607723236084,207.619476318359,-0.0656279698014259
+InChI%3D1S%2FC48H72O14%2Fc1-11-25%282%2943-28%285%2917-18-47%2862-43%2923-34-20-33%2861-47%2916-15-27%284%2942%2826%283%2913-12-14-32-24-55-45-40%2849%2929%286%2919-35%2846%2851%2958-34%2948%2832%2C45%2952%2959-39-22-37%2854-10%2944%2831%288%2957-39%2960-38-21-36%2853-9%2941%2850%2930%287%2956-38%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C33-45%2C49-50%2C52H%2C11%2C16%2C20-24H2%2C1-10H3%2Ft25-%2C26-%2C28-%2C30-%2C31-%2C33%2B%2C34-%2C35-%2C36-%2C37-%2C38-%2C39-%2C40%2B%2C41-%2C42-%2C43%2B%2C44-%2C45%3F%2C47%2B%2C48%3F%2Fm0%2Fs1,0.686145544052124,4.08026742935181,939.132629394531,0.0651558116078377,509.557678222656,0.0308919567614794,587.962585449219,8139.22509765625,42.282054901123,98.8289031982422,0.11740817129612,160.697463989258,1.75350749492645,0.0456887483596802,57.8717727661133,0.882591843605042,1208.01013183594,0.0847741216421127,0.313854455947876,-1.86638247966766,143.717102050781,429.574981689453,-0.0436858087778091
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.708689391613007,0.6746746301651,345.794982910156,0.326492071151733,203.654067993164,0.0211003515869379,69.3556594848633,464.5166015625,10.2956190109253,31.1249332427979,0.0801489055156708,39.1075286865234,0.0,0.316086024045944,5.02360200881958,0.919851124286652,448.828369140625,0.208951771259308,0.291310638189316,-0.277328699827194,37.7830657958984,142.140914916992,-0.0325372107326984
+InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,0.538717091083527,0.825799703598022,273.610687255859,0.205211356282234,39.3282814025879,0.042048204690218,118.990425109863,778.549621582031,21.355993270874,18.4900703430176,0.194674909114838,98.8740463256836,2.0186870098114,0.323438435792923,10.8465614318848,0.805325090885162,409.019073486328,0.854422986507416,0.461282908916473,-0.707100808620453,32.7059288024902,234.282409667969,-0.081418976187706
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.631921947002411,0.712215304374695,282.302185058594,0.309021323919296,117.868530273438,0.0355345271527767,73.4584045410156,503.4990234375,15.8745460510254,22.6060695648193,0.298467755317688,133.336242675781,14.2569341659546,0.317948848009109,7.09172868728638,0.701532244682312,313.399597167969,1.17936134338379,0.368078052997589,-0.414846807718277,23.7439308166504,164.433654785156,-0.076339952647686
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,0.303896874189377,0.591357171535492,173.846405029297,0.168365985155106,-224.364440917969,0.0356097482144833,227.799423217773,1113.17419433594,20.3708152770996,15.8114490509033,0.217672690749168,124.52124786377,5.84974384307861,0.214147239923477,11.6532735824585,0.78232729434967,447.536010742188,0.0,0.696103155612946,-1.35455679893494,38.2685508728027,398.210845947266,-0.110926225781441
+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%29,0.629432797431946,0.772949159145355,285.215484619141,0.264996498823166,117.300003051758,0.0443222634494305,76.0876998901367,556.448913574219,20.0837898254395,15.2612771987915,0.167652681469917,75.968620300293,8.26374530792236,0.230691328644753,9.10058689117432,0.832347333431244,377.162322998047,1.39294683933258,0.370567202568054,-0.455059915781021,31.1587238311768,167.915481567383,-0.0475972145795822
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.484622955322266,0.187498584389687,148.478088378906,0.337058454751968,-9.42238903045654,0.0305504221469164,48.3773193359375,118.536567687988,9.35999393463135,5.88603496551514,0.0,0.0,24.1033954620361,0.187653392553329,2.86770153045654,1.0,306.378540039062,0.920625567436218,0.515377044677734,-0.199397206306458,16.0739650726318,157.900466918945,-0.045137207955122
+InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,0.826661705970764,1.53573536872864,487.800384521484,0.211255982518196,385.516143798828,0.035829097032547,60.3563652038574,1096.23303222656,21.1422004699707,44.686279296875,0.200180172920227,118.123245239258,6.73828983306885,0.13934063911438,12.4756879806519,0.799819827079773,471.961395263672,0.578433930873871,0.173338264226913,-0.32202011346817,71.3177185058594,102.284248352051,-0.0482879355549812
+InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,0.65844315290451,1.44409215450287,521.104248046875,0.162616550922394,250.789764404297,0.040039524435997,213.931900024414,1735.73291015625,31.6880264282227,33.1565551757812,0.0600733906030655,47.5432014465332,0.856759965419769,0.167861729860306,25.0784950256348,0.939926624298096,743.87548828125,0.348415642976761,0.341556817293167,-0.749099612236023,56.7974472045898,270.314453125,-0.0362206995487213
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.446511745452881,0.704867660999298,174.273910522461,0.237977474927902,-41.7530174255371,0.0294001530855894,84.3154830932617,616.132568359375,11.4749040603638,22.27565574646,0.189569875597954,73.9892730712891,5.26598405838013,0.221727967262268,4.47866487503052,0.810430109500885,316.311553955078,0.236149340867996,0.553488254547119,-0.873741745948792,25.7523441314697,216.026916503906,-0.0947086960077286
+InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,0.735922813415527,1.62604415416718,464.405303955078,0.151823908090591,297.758972167969,0.0504667982459068,105.162460327148,1394.328125,31.8471565246582,29.0601406097412,0.216990560293198,136.932250976562,3.46766567230225,0.127113193273544,20.0972003936768,0.78300940990448,494.119415283203,0.383763670921326,0.264077186584473,-0.58348673582077,44.7818603515625,166.646362304688,-0.0469128303229809
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,0.472596764564514,0.750505268573761,328.025848388672,0.169446989893913,-38.0407524108887,0.0178664419800043,254.084075927734,1102.25061035156,12.4009628295898,22.7326908111572,0.000509196077473462,0.353429168462753,0.0598875097930431,0.262456744909286,8.60741519927979,0.999490797519684,693.739074707031,0.0,0.527403235435486,-0.8375403881073,40.1473083496094,366.066619873047,-0.0703993812203407
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.56481522321701,0.362197160720825,260.287933349609,0.471282511949539,59.7385635375977,0.0265119764953852,92.4206237792969,295.519561767578,12.2177066802979,13.5516910552979,0.0382185950875282,17.6125545501709,8.30048847198486,0.19353649020195,5.63037490844727,0.96178138256073,443.224731445312,3.18109774589539,0.435184746980667,-0.279069453477859,25.6083087921143,200.549362182617,-0.0292803253978491
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.218840375542641,0.101006329059601,74.8477935791016,0.345452934503555,-192.324447631836,0.101006329059601,91.3782501220703,157.860198974609,34.5461845397949,3.24600005149841,0.218840375542641,74.8477935791016,17.797924041748,1.0,11.8154878616333,0.781159639358521,267.172241210938,74.8477935791016,0.781159639358521,-0.360546201467514,7.23400020599365,267.172241210938,-0.0823099166154861
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,0.518738389015198,0.789904892444611,279.095733642578,0.24654084444046,20.1635265350342,0.0437835715711117,139.312744140625,819.277954101562,23.5567836761475,16.5984840393066,0.1704341173172,91.6983108520508,2.97699022293091,0.139135599136353,12.6742067337036,0.8295658826828,446.32958984375,3.33343553543091,0.481261640787125,-0.732837498188019,45.2835159301758,258.932189941406,-0.0682036057114601
+InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,0.63486123085022,0.720738112926483,295.771514892578,0.254872262477875,125.659309387207,0.029144711792469,79.2525100708008,528.903259277344,13.5780477523804,19.2588977813721,0.0963174179196358,44.8727188110352,2.34448671340942,0.20617114007473,6.32579135894775,0.903682589530945,421.011016845703,0.226933151483536,0.36513876914978,-0.414530605077744,35.3391036987305,170.112213134766,-0.0495564676821232
+InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,0.673785209655762,1.39337134361267,414.110717773438,0.160077944397926,213.617965698242,0.0367202050983906,123.223533630371,1270.98486328125,22.5683650970459,33.1095542907715,0.278763711452484,171.329147338867,3.6835412979126,0.130930811166763,13.8705949783325,0.721236288547516,443.274291992188,0.514699637889862,0.326214820146561,-0.67460423707962,54.372444152832,200.492752075195,-0.065011665225029
+InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,0.719293832778931,0.79442173242569,419.167175292969,0.207017943263054,255.586135864258,0.0374902412295341,95.326545715332,643.614379882812,21.8473720550537,22.3177261352539,0.0115232523530722,6.71515417098999,1.28040814399719,0.0632284507155418,12.7315158843994,0.988476753234863,576.033020019531,0.0,0.280706197023392,-0.310025066137314,44.1222724914551,163.581024169922,-0.0185351558029652
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,0.629683315753937,1.11453032493591,277.964782714844,0.202075392007828,114.493743896484,0.055537436157465,72.1619720458984,781.3349609375,24.5162143707275,15.9924840927124,0.438580334186554,193.605072021484,6.12894487380981,0.165758773684502,10.8223352432251,0.561419665813446,247.830749511719,1.30322241783142,0.370316654443741,-0.655455112457275,29.6115169525146,163.471038818359,-0.0990885570645332
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.680207073688507,0.859000325202942,324.717559814453,0.246677607297897,172.054672241211,0.0353948026895523,72.8782730102539,602.860473632812,16.896785736084,24.2760696411133,0.0354799777269363,16.9374465942383,1.81247532367706,0.235523015260696,8.06619548797607,0.964520037174225,460.442993164062,0.0518982671201229,0.319792926311493,-0.403850853443146,32.3879318237305,152.662887573242,-0.0369606614112854
+InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,0.546288371086121,1.21201646327972,464.288482666016,0.149744272232056,78.6806564331055,0.0405466519296169,327.726684570312,1885.61267089844,34.46044921875,26.2666912078857,0.135764554142952,115.385795593262,1.88492965698242,0.188470810651779,29.2878093719482,0.864235460758209,734.510498046875,0.0,0.453711628913879,-1.00662207603455,44.9873085021973,385.607818603516,-0.0652023181319237
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,0.363799750804901,0.603541851043701,173.230072021484,0.189888775348663,-129.708618164062,0.0209978632628918,144.249938964844,789.96142578125,9.99852657318115,13.9872417449951,0.220214322209358,104.859176635742,3.58538246154785,0.179058328270912,4.76098585128784,0.779785692691803,371.3095703125,0.0,0.636200249195099,-1.05545282363892,33.5287590026855,302.938690185547,-0.113694712519646
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.617721617221832,0.780319333076477,249.946807861328,0.305978894233704,95.2666854858398,0.0612940154969692,62.5877456665039,511.133514404297,24.8012084960938,11.3652772903442,0.325613260269165,131.751907348633,6.09975242614746,0.172405213117599,10.0352373123169,0.674386739730835,272.875030517578,3.76437497138977,0.382278382778168,-0.48290228843689,24.1187229156494,154.680130004883,-0.0856469348073006
+InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,0.651845276355743,0.797996997833252,333.487152099609,0.302229881286621,155.369537353516,0.0405063517391682,91.1258239746094,626.312866210938,20.7232437133789,19.1368980407715,0.0755940899252892,38.6742973327637,10.9138832092285,0.0859557464718819,10.6021099090576,0.924405932426453,472.930480957031,0.259506464004517,0.348154723644257,-0.426215261220932,37.3391036987305,178.117614746094,-0.0432479381561279
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.567564368247986,0.412331849336624,214.806533813477,0.415920585393906,51.1422805786133,0.0352829918265343,61.9421348571777,274.956573486328,13.3535814285278,9.34165573120117,0.0428785793483257,16.2282886505127,6.74967956542969,0.176108047366142,5.0539402961731,0.957121431827545,362.242492675781,1.12982559204102,0.432435631752014,-0.314161688089371,21.4583435058594,163.664245605469,-0.0488567389547825
+InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,0.564497888088226,0.94603043794632,386.544525146484,0.191894248127937,88.3308868408203,0.0373838320374489,204.204223632812,1147.57214355469,25.5988826751709,31.8441047668457,0.1673663854599,114.605499267578,0.229527071118355,0.20893207192421,17.5290431976318,0.8326336145401,570.152648925781,7.28026008605957,0.435502141714096,-0.729849100112915,47.0398941040039,298.213623046875,-0.0523427128791809
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,0.66085147857666,0.72078263759613,248.499908447266,0.330432623624802,120.969932556152,0.0597669295966625,47.9550857543945,410.131225585938,22.4741516113281,11.6196556091309,0.327809184789658,123.266059875488,11.4241600036621,0.268591731786728,8.45095252990723,0.67219078540802,252.76383972168,1.97656238079071,0.33914852142334,-0.369905143976212,21.8203449249268,127.529983520508,-0.0693026557564735
+InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,0.82209187746048,1.50054967403412,478.435760498047,0.174070820212364,374.89794921875,0.0301461834460497,60.2562675476074,1062.26599121094,17.5442810058594,39.9429664611816,0.0588103160262108,34.2260475158691,0.297440379858017,0.162064149975777,10.2103080749512,0.941189706325531,547.747497558594,0.122320771217346,0.177908107638359,-0.324732482433319,53.2410316467285,103.537811279297,-0.0212234519422054
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.695071995258331,1.01096618175507,408.929382324219,0.171136468648911,229.532073974609,0.0292370952665806,105.544204711914,855.707580566406,17.2009620666504,29.151725769043,0.101670406758785,59.8154106140137,1.17440974712372,0.237855464220047,10.1197843551636,0.898329615592957,528.51123046875,0.628339648246765,0.304928034543991,-0.443510800600052,37.3662757873535,179.39729309082,-0.0264429003000259
+InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,0.857052206993103,2.54218244552612,662.571960449219,0.13060274720192,552.0615234375,0.0405252613127232,85.4336624145508,2293.11181640625,31.3293647766113,55.077522277832,0.18125855922699,140.127792358398,1.75928473472595,0.0881723538041115,24.220178604126,0.81874144077301,632.95458984375,0.32997527718544,0.142947807908058,-0.424010843038559,77.724479675293,110.510429382324,-0.0436178669333458
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.687594294548035,0.57315057516098,221.880615234375,0.382344335317612,121.070037841797,0.0398456417024136,32.5306854248047,268.982238769531,12.8578367233276,12.641655921936,0.0583142228424549,18.8174858093262,0.788267910480499,0.249167785048485,4.14911079406738,0.941685795783997,303.873687744141,1.72391796112061,0.312405735254288,-0.260408699512482,19.0383434295654,100.810577392578,-0.0415638014674187
+InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.65261846780777,0.944437026977539,265.033843994141,0.251945078372955,123.959289550781,0.0276097506284714,57.2915687561035,587.699951171875,11.2125520706177,23.4725189208984,0.145100504159927,58.9265327453613,4.07546234130859,0.157146871089935,4.55351161956787,0.854899525642395,347.181884765625,0.0,0.34738153219223,-0.502713322639465,34.0294799804688,141.074569702148,-0.0637932419776917
+InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,0.472429066896439,0.987006485462189,369.871612548828,0.148322567343712,-43.1713562011719,0.0254929643124342,323.377380371094,1635.67785644531,19.958812713623,31.3809337615967,0.112442038953304,88.0325164794922,2.00220370292664,0.127829790115356,15.6260461807251,0.887557983398438,694.882080078125,0.0482408925890923,0.527570903301239,-1.10220968723297,67.0950698852539,413.04296875,-0.0651629790663719
+InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,0.529414594173431,0.66774445772171,276.094909667969,0.205817252397537,30.6800174713135,0.0442950055003166,127.986274719238,657.774169921875,23.1002807617188,16.5680694580078,0.100977867841721,52.660945892334,4.93431997299194,0.138632729649544,12.047022819519,0.899022161960602,468.848846435547,0.130794361233711,0.470585376024246,-0.593543827533722,31.7919292449951,245.414886474609,-0.0623396150767803
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.0277577023953199,0.045847337692976,12.9856424331665,0.097042717039585,-441.849945068359,0.00104403891600668,212.781753540039,772.699340820312,0.488423556089401,5.71320676803589,0.0,0.0,4.08767938613892,0.136416077613831,0.228494912385941,1.0,467.821228027344,0.0,0.972242295742035,-1.60585057735443,42.2467918395996,454.835601806641,-0.145723819732666
+InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,0.787148594856262,1.50219333171844,486.529449462891,0.161730065941811,354.967926025391,0.0410863868892193,81.3170013427734,1179.56408691406,25.3951244354248,35.9321403503418,0.0544047728180885,33.6271018981934,1.51533734798431,0.154849767684937,15.6964979171753,0.94559520483017,584.4638671875,0.204729929566383,0.212851405143738,-0.406205356121063,46.6918601989746,131.561538696289,-0.0244569387286901
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.274622112512589,0.279857128858566,129.159606933594,0.25131094455719,-211.99836730957,0.0401128008961678,160.452606201172,479.283111572266,18.8657550811768,3.0,0.233393803238869,109.76921081543,13.6783752441406,0.15365169942379,8.87289714813232,0.766606211662292,360.548370361328,7.31585836410522,0.725377857685089,-0.739205539226532,25.0,341.157989501953,-0.122119456529617
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.783902645111084,0.945725858211517,443.625122070312,0.268659442663193,321.331604003906,0.0427915304899216,69.2081756591797,682.742736816406,24.2165222167969,25.1937255859375,0.164103254675865,92.8690872192383,7.0466775894165,0.251579195261002,13.7045812606812,0.835896730422974,473.049530029297,3.87679505348206,0.216097339987755,-0.260706901550293,34.546272277832,122.293502807617,-0.0381898209452629
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,0.548630356788635,0.8839892745018,381.298522949219,0.179565355181694,67.596305847168,0.0380886495113373,218.023284912109,1119.83081054688,26.4716415405273,39.6369323730469,0.178694278001785,124.192657470703,3.31597495079041,0.0885452032089233,18.3978118896484,0.821305751800537,570.80810546875,1.89807832241058,0.451369613409042,-0.727276384830475,50.6230659484863,313.702239990234,-0.0511474795639515
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.224566772580147,0.269486457109451,120.17308807373,0.13970097899437,-294.786804199219,0.0123454835265875,222.058715820312,642.174621582031,6.60647535324097,9.9192419052124,0.0,0.0,7.75243949890137,0.191200703382492,3.53534269332886,1.0,535.132995605469,0.0,0.775433242321014,-0.930541753768921,39.0407562255859,414.959869384766,-0.113940268754959
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.37451708316803,0.44565537571907,168.941207885742,0.229636758565903,-113.208389282227,0.0296505428850651,127.275085449219,536.774047851562,13.3750867843628,11.8088283538818,0.198057472705841,89.3419036865234,7.23301219940186,0.277622014284134,6.03337860107422,0.801942527294159,361.748901367188,0.0,0.62548291683197,-0.744291365146637,30.6511726379395,282.149597167969,-0.0834852606058121
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.829197466373444,0.368428498506546,276.914276123047,0.673323392868042,219.873992919922,0.0331833213567734,19.048864364624,148.382476806641,11.0817213058472,11.8900699615479,0.151026740670204,50.4360694885254,33.9597854614258,0.298523545265198,3.70079135894775,0.848973274230957,283.518493652344,9.5947027206421,0.170802533626556,-0.075890876352787,18.0299301147461,57.0402870178223,-0.0461372919380665
+InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,0.538827478885651,0.848721325397491,291.424224853516,0.238341644406319,41.9996185302734,0.0433873496949673,134.901000976562,851.905151367188,23.4659957885742,17.3814830780029,0.249570444226265,134.979873657227,3.56354236602783,0.134508371353149,12.6915559768677,0.750429570674896,405.868927001953,2.31204175949097,0.461172491312027,-0.726404905319214,43.660514831543,249.424591064453,-0.0715325400233269
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,0.531563997268677,0.968688130378723,376.443603515625,0.186596125364304,44.7060813903809,0.028325917199254,234.930236816406,1290.54370117188,20.0598793029785,28.4317264556885,0.102658115327358,72.7005386352539,1.58889973163605,0.155044466257095,14.2060279846191,0.897341907024384,635.480590820312,0.234045073390007,0.468435972929001,-0.853647649288177,49.8462753295898,331.737518310547,-0.0644468888640404
+InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,0.674306154251099,1.74200737476349,477.472747802734,0.137586772441864,246.850601196289,0.0463807173073292,163.302352905273,1829.29736328125,32.8419456481934,30.506519317627,0.198050737380981,140.238723754883,2.26870441436768,0.114425502717495,23.2552146911621,0.801949262619019,567.856140136719,0.302276343107224,0.325693845748901,-0.841399788856506,57.3654823303223,230.622146606445,-0.0594182200729847
+InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,0.616039991378784,1.036381483078,406.094573974609,0.229582443833351,152.987518310547,0.0360326878726482,166.848587036133,1108.99353027344,23.7528057098389,25.7773475646973,0.0859042033553123,56.6281890869141,4.34139633178711,0.125223264098167,15.6578884124756,0.91409581899643,602.573425292969,0.99450010061264,0.383960008621216,-0.645946741104126,48.8646545410156,253.107055664062,-0.0540626049041748
+InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,0.255934149026871,0.373793005943298,98.9458694458008,0.223513722419739,-188.71501159668,0.0382101833820343,111.211639404297,564.640991210938,14.7723150253296,6.15762090682983,0.348442822694778,134.710342407227,8.03952217102051,0.213192000985146,5.7110767364502,0.651557147502899,251.896408081055,0.563186466693878,0.744065880775452,-1.08671164512634,22.9043788909912,287.660888671875,-0.135165497660637
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.47071972489357,0.569136202335358,219.6728515625,0.230439200997353,-27.328706741333,0.0254921074956656,115.269309997559,564.2451171875,11.8965139389038,16.1816558837891,0.173745468258858,81.0825653076172,7.10078382492065,0.273214757442474,5.55179882049561,0.826254546642303,385.591857910156,0.0,0.529280245304108,-0.63994038105011,33.3183441162109,247.001556396484,-0.0741921439766884
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,0.67795866727829,1.0022736787796,480.258117675781,0.243584915995598,252.127746582031,0.0305920857936144,161.604919433594,1047.26013183594,21.6710815429688,30.6097965240479,0.129809856414795,91.955810546875,8.10244178771973,0.147323623299599,15.351544380188,0.870190143585205,616.432678222656,3.6273787021637,0.32204133272171,-0.4760961830616,57.234203338623,228.13037109375,-0.0405887588858604
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,0.528558135032654,1.34481287002563,393.267852783203,0.140498638153076,42.4967155456543,0.0437901355326176,260.987396240234,1893.06176757812,32.5815658569336,25.6525192260742,0.147102236747742,109.44979095459,1.69652652740479,0.0862621292471886,24.2419548034668,0.852897763252258,634.589172363281,2.57810664176941,0.471441864967346,-1.19949173927307,64.6894836425781,350.771118164062,-0.0607926100492477
+InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,0.648900628089905,1.09550607204437,379.921905517578,0.226943075656891,174.358322143555,0.037544060498476,120.354484558105,988.445434570312,21.981502532959,25.7773475646973,0.0893281251192093,52.3003196716309,3.20568823814392,0.125015407800674,12.8698501586914,0.910671889781952,533.185119628906,1.6206396818161,0.351099342107773,-0.592743217945099,47.1046524047852,205.563568115234,-0.0518882498145103
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,0.613875448703766,0.505514919757843,267.785003662109,0.435182571411133,99.3495788574219,0.0364585630595684,73.4749755859375,359.219360351562,15.9039697647095,14.6316909790039,0.154955342411995,67.5946884155273,15.9380483627319,0.26457804441452,6.9376368522644,0.845044672489166,368.625732421875,8.19421195983887,0.386124581098557,-0.317966371774673,29.2503089904785,168.435424804688,-0.0551155433058739
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.658709585666656,0.951437711715698,346.354034423828,0.216043516993523,166.901184082031,0.0308032277971506,94.357551574707,759.473571777344,16.1965503692627,21.0528984069824,0.145292177796364,76.3956298828125,1.80273354053497,0.203545659780502,8.51625728607178,0.854707837104797,449.411285400391,0.422481626272202,0.341290414333344,-0.492958635091782,33.6631011962891,179.452865600586,-0.0474175289273262
+InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,0.697692275047302,0.709806859493256,316.962280273438,0.323155164718628,179.623596191406,0.0477054342627525,62.3930969238281,462.189331054688,21.6726245880127,15.3048982620239,0.0530311204493046,24.0920886993408,6.25313234329224,0.125547036528587,9.8458948135376,0.946968853473663,430.208892822266,1.21370530128479,0.302307695150375,-0.30755689740181,32.655101776123,137.338684082031,-0.0298476610332727
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.751144468784332,0.449028789997101,230.014709472656,0.584441304206848,153.810409545898,0.0307166446000338,23.3352069854736,183.055541992188,9.40602111816406,17.2716903686523,0.0,0.0,0.0,0.10148011893034,2.88030242919922,1.0,306.219024658203,0.229781717061996,0.24885556101799,-0.148764073848724,20.7483081817627,76.2043075561523,-0.0342757999897003
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.487791121006012,0.593492865562439,223.297561645508,0.273010402917862,-11.1777868270874,0.0326155163347721,107.336463928223,556.969848632812,14.9305000305176,13.1328630447388,0.224653661251068,102.840362548828,1.86600637435913,0.236988395452499,6.83477830886841,0.775346338748932,354.932556152344,1.19992744922638,0.512208878993988,-0.623201787471771,26.4271373748779,234.475357055664,-0.083681009709835
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.731240153312683,1.02412068843842,380.796997070312,0.240300014615059,240.838958740234,0.0411702692508698,72.8838500976562,729.330810546875,21.439624786377,21.5501041412354,0.151697546243668,78.9972610473633,1.02652072906494,0.202323764562607,11.1647930145264,0.84830242395401,441.757781982422,2.51330971717834,0.268759846687317,-0.37640506029129,34.6278953552246,139.958038330078,-0.0386132784187794
+InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,0.67914891242981,0.819042265415192,360.277130126953,0.231572359800339,190.070983886719,0.0374608933925629,90.2915115356445,639.754028320312,19.8723773956299,21.522518157959,0.045125775039196,23.9384689331055,4.68898677825928,0.17748561501503,10.5419635772705,0.954874217510223,506.544799804688,0.435371309518814,0.320851117372513,-0.386941105127335,41.3974800109863,170.206146240234,-0.0266057513654232
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.75239634513855,0.554635345935822,266.283081054688,0.443858057260513,178.652847290039,0.0407144278287888,31.0135116577148,260.890228271484,14.4093790054321,13.5516910552979,0.0518456436693668,18.3488655090332,8.14429187774658,0.160715565085411,5.09967136383057,0.9481543302536,335.564483642578,2.53141450881958,0.247603669762611,-0.182523161172867,25.6083087921143,87.630241394043,-0.0283417943865061
+InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,0.808986902236938,1.61333346366882,651.120788574219,0.158144548535347,497.382110595703,0.0320370905101299,123.73804473877,1605.10229492188,25.7853565216064,48.7886924743652,0.0440577641129494,35.4603080749512,0.945793151855469,0.144716680049896,20.7535877227783,0.95594221353531,769.399169921875,0.791899085044861,0.1910130828619,-0.380930513143539,84.169303894043,153.738693237305,-0.0183100271970034
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.444033980369568,0.482509434223175,169.014282226562,0.3162781894207,-42.6051025390625,0.0505977310240269,80.5494613647461,413.615509033203,19.2591991424561,13.262035369873,0.192321747541428,73.2041320800781,9.42157745361328,0.262807488441467,7.3306999206543,0.80767822265625,307.429534912109,0.317043483257294,0.555966019630432,-0.604140341281891,22.059965133667,211.619384765625,-0.0920296683907509
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,0.469239115715027,0.589948177337646,197.616394042969,0.274989813566208,-25.9094009399414,0.0407676510512829,94.1361389160156,529.478576660156,17.1689777374268,10.2732419967651,0.24321211874485,102.426879882812,5.01209449768066,0.234850436449051,7.23058080673218,0.756787896156311,318.715301513672,0.0443143770098686,0.530760884284973,-0.667296051979065,24.8467578887939,223.525787353516,-0.0927977934479713
+InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,0.65258663892746,1.00817477703094,502.475128173828,0.192325428128242,234.975646972656,0.022422393783927,205.967819213867,1189.5263671875,17.2646751403809,34.9685897827148,0.08629010617733,66.4411926269531,1.44598340988159,0.108553983271122,13.293360710144,0.913709878921509,703.533447265625,0.204832583665848,0.347413390874863,-0.536715626716614,54.3294105529785,267.499481201172,-0.0460386388003826
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.508959531784058,0.480989128351212,154.983108520508,0.363418102264404,5.45652103424072,0.079033724963665,45.5322952270508,287.775054931641,24.0665340423584,5.69282817840576,0.444653183221817,135.40119934082,12.5128297805786,0.232274770736694,7.32849311828613,0.555346846580505,169.108489990234,9.70642566680908,0.491040468215942,-0.464054852724075,13.5111722946167,149.526596069336,-0.097339704632759
+InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,0.772939026355743,0.702399373054504,412.597473144531,0.380395710468292,291.391540527344,0.0287140067666769,64.7001419067383,485.087677001953,15.3276348114014,22.9137268066406,0.0358841083943844,19.1550598144531,4.13829708099365,0.0838930830359459,8.18194389343262,0.964115917682648,514.648315429688,0.50128161907196,0.227061003446579,-0.206339061260223,38.5442733764648,121.205932617188,-0.0178477670997381
+InChI%3D1S%2FC14H7ClF3NO5.Na%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%3B%2Fh1-6H%2C%28H%2C20%2C21%29%3B%2Fq%3B%2B1%2Fp-1,0.229239210486412,0.421519249677658,178.091949462891,0.167408689856529,-420.698669433594,0.0305698867887259,465.189971923828,1428.51196289062,23.7492122650146,15.6762418746948,0.174883157014847,135.863677978516,2.13588905334473,0.226624891161919,18.4503479003906,0.825116872787476,641.018859863281,2.98623275756836,0.770760774612427,-1.41725540161133,61.2017593383789,598.790588378906,-0.0834529623389244
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,0.48652046918869,0.891793847084045,251.341812133789,0.170876055955887,-13.9273595809937,0.0295598730444908,137.040969848633,946.949890136719,15.2709550857544,21.1786918640137,0.0891908630728722,46.076976776123,0.724711000919342,0.227331206202507,7.8891429901123,0.91080915927887,470.533996582031,0.0,0.51347953081131,-0.941209971904755,37.7413101196289,265.269165039062,-0.0818629041314125
+InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,0.671646893024445,1.29833793640137,417.954193115234,0.176680400967598,213.625732421875,0.0378420315682888,127.150047302246,1202.91357421875,23.5484390258789,29.6093463897705,0.0757900774478912,47.1628494262695,0.417627543210983,0.109845764935017,14.6537847518921,0.924209892749786,575.119812011719,0.0,0.328353136777878,-0.634728372097015,49.6666526794434,204.32844543457,-0.0473730750381947
+InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.542219460010529,0.891212522983551,342.694946289062,0.225677773356438,53.3673324584961,0.03490986302495,182.861572265625,1038.81628417969,22.0638198852539,21.2053127288818,0.107114665210247,67.6988830566406,2.87931680679321,0.1844652146101,13.9448318481445,0.892885327339172,564.323669433594,1.63013219833374,0.457780510187149,-0.7524254322052,47.3546867370605,289.327606201172,-0.0545696094632149
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.731209576129913,1.03259658813477,352.812774658203,0.260415077209473,223.119857788086,0.0324421711266041,62.5775604248047,681.382934570312,15.6535320281982,27.1381397247314,0.069233812391758,33.4057083129883,2.08398747444153,0.162676706910133,7.55291795730591,0.9307661652565,449.099975585938,0.0,0.268790423870087,-0.379579365253448,42.8598594665527,129.692901611328,-0.0438581667840481
+InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,0.505460202693939,0.577439963817596,289.619262695312,0.244082674384117,6.25721788406372,0.0215638130903244,162.36116027832,654.576354980469,12.3556623458862,16.7612762451172,0.119487643241882,68.4641876220703,8.10509586334229,0.193198636174202,7.0795636177063,0.880512356758118,504.517120361328,0.401005208492279,0.494539767503738,-0.564964354038239,37.2787246704102,283.362060546875,-0.0681082233786583
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.186981275677681,0.21507465839386,83.3012237548828,0.143333062529564,-278.903259277344,0.00980286672711372,161.364166259766,512.441650390625,4.36723327636719,8.40603542327881,0.0,0.0,9.16438579559326,0.199757322669029,1.94562745094299,1.0,445.505706787109,0.0,0.81301873922348,-0.935172379016876,36.1939659118652,362.204498291016,-0.115209124982357
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,0.422822266817093,0.541768372058868,179.505172729492,0.257707685232162,-65.5301513671875,0.033769465982914,104.027420043945,543.970031738281,14.3365049362183,12.4596557617188,0.233197838068008,99.0019226074219,2.80358290672302,0.225037544965744,6.08642721176147,0.766802191734314,325.53857421875,0.891718029975891,0.577177762985229,-0.739546358585358,27.9403438568115,245.03532409668,-0.0908632352948189
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.525122702121735,0.622221887111664,198.061614990234,0.23834852874279,18.9511661529541,0.0780064687132835,67.5554504394531,446.914031982422,29.4218597412109,11.1192417144775,0.128844410181046,48.5965118408203,5.62297487258911,0.159442588686943,11.0971031188965,0.871155560016632,328.575531005859,6.20433902740479,0.474877297878265,-0.56268572807312,17.7207584381104,179.110443115234,-0.0789437517523766
+InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,0.790136098861694,5.45471906661987,971.60888671875,0.0567673183977604,713.544982910156,0.0371433310210705,317.334197998047,8489.0693359375,45.674144744873,110.647766113281,0.165674716234207,203.725692749023,1.3919517993927,0.0382386595010757,56.1642532348633,0.834325313568115,1025.94714355469,0.0,0.209863886237144,-1.44879925251007,153.224227905273,258.063934326172,-0.0524699240922928
+InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,0.601801455020905,0.995429515838623,404.594909667969,0.188477098941803,136.883529663086,0.0301886163651943,179.98405456543,1112.05041503906,20.2959976196289,25.6525192260742,0.179047033190727,120.374450683594,0.606540381908417,0.188497796654701,13.6451263427734,0.820952951908112,551.931823730469,1.7724723815918,0.398198544979095,-0.658653378486633,38.5234794616699,267.711395263672,-0.0551225990056992
+InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,0.609798908233643,1.0059734582901,300.936676025391,0.190349236130714,108.371856689453,0.0520060025155544,95.0310134887695,814.119812011719,25.6650390625,15.7584838867188,0.31200984120369,153.977310180664,6.67143487930298,0.114171490073204,12.6657342910767,0.687990188598633,339.524169921875,2.31354784965515,0.390201091766357,-0.643707156181335,28.6815166473389,192.564804077148,-0.0889873951673508
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,0.703619003295898,2.92011785507202,1006.65985107422,0.0910835489630699,582.630859375,0.0280429646372795,606.653625488281,5937.56005859375,40.1207580566406,94.9256973266602,0.0506501086056232,72.4645462036133,1.13615274429321,0.0630519837141037,57.4003257751465,0.949349880218506,1358.22436523438,0.0475895963609219,0.296380996704102,-1.23002290725708,129.580307006836,424.029022216797,-0.0256081614643335
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,0.585822761058807,1.0584899187088,429.267700195312,0.171502381563187,125.775054931641,0.0277524273842573,222.387390136719,1323.98303222656,20.3358783721924,30.5937614440918,0.17267732322216,126.531097412109,2.28091812133789,0.147920623421669,14.9013261795044,0.827322661876678,606.229248046875,0.223291411995888,0.414177238941193,-0.74835330247879,57.5622406005859,303.492645263672,-0.0587917156517506
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.371901094913483,0.239306151866913,132.827651977539,0.398005217313766,-91.5032348632812,0.0370176769793034,80.1216888427734,229.819793701172,13.2211790084839,4.77962112426758,0.155855417251587,55.665096282959,22.1549987792969,0.243153855204582,4.72205686569214,0.844144582748413,301.493438720703,11.2102975845337,0.628098905086517,-0.404161036014557,19.7803783416748,224.33088684082,-0.0916819721460342
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.331325560808182,0.358098268508911,159.708129882812,0.142608597874641,-162.611526489258,0.0173330344259739,155.36701965332,520.977905273438,8.3550033569336,11.2656564712524,0.0175502076745033,8.45968723297119,7.17784786224365,0.212239563465118,4.02734375,0.982449769973755,473.568084716797,1.79548025131226,0.668674409389496,-0.722706496715546,39.5343437194824,322.319641113281,-0.0904726684093475
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.435238182544708,0.430811315774918,185.861923217773,0.275543302297592,-55.3111267089844,0.027172988280654,102.989326477051,422.691528320312,11.6038160324097,14.7172422409058,0.223743170499802,95.546157836914,14.0778064727783,0.261026412248611,4.95523500442505,0.776256859302521,331.488800048828,1.86342692375183,0.564761817455292,-0.559017539024353,30.4027576446533,241.173049926758,-0.0628664791584015
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.172603756189346,0.0549727901816368,52.0974235534668,0.406662255525589,-197.637664794922,0.0254023838788271,75.3781661987305,96.1310195922852,7.66726541519165,4.09320688247681,0.0704340562224388,21.2592887878418,33.1826782226562,0.706184029579163,2.31422996520996,0.929565966129303,280.573211669922,15.0129699707031,0.827396273612976,-0.263518482446671,10.7067928314209,249.735076904297,-0.0876482874155045
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.719732522964478,1.0450611114502,336.443572998047,0.18077327311039,205.430740356445,0.0348130762577057,61.2427825927734,678.752868652344,16.2735958099365,22.5313129425049,0.0977848917245865,45.7101745605469,2.44381356239319,0.120288386940956,7.60719633102417,0.902215123176575,421.746215820312,0.0453948900103569,0.280267477035522,-0.406952083110809,32.4286880493164,131.012817382812,-0.0444641523063183
+InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,0.578116118907928,0.844342231750488,348.521270751953,0.238722547888756,94.185676574707,0.0333612933754921,153.327972412109,880.476318359375,20.1120853424072,21.490104675293,0.0643879026174545,38.8166923522949,4.75218439102173,0.190260201692581,12.1247100830078,0.935612082481384,564.040222167969,0.0,0.421883881092072,-0.616164088249207,46.3058967590332,254.33561706543,-0.0546270348131657
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,0.310596972703934,0.392643719911575,161.100341796875,0.291356205940247,-196.479019165039,0.0211611445993185,185.469161987305,655.693237304688,10.9758558273315,13.1816558837891,0.081841342151165,42.4494438171387,9.243408203125,0.181461408734322,5.69295406341553,0.918158650398254,476.230255126953,1.94599032402039,0.689403057098389,-0.871514558792114,40.3363456726074,357.579376220703,-0.109682410955429
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.751144468784332,0.449028789997101,230.014709472656,0.584441304206848,153.810409545898,0.0307166446000338,23.3352069854736,183.055541992188,9.40602111816406,17.2716903686523,0.0,0.0,0.0,0.10148011893034,2.88030242919922,1.0,306.219024658203,0.229781717061996,0.24885556101799,-0.148764073848724,20.7483081817627,76.2043075561523,-0.0342757999897003
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.796782314777374,0.648390233516693,356.012878417969,0.328635334968567,265.212524414062,0.0262020956724882,40.5707969665527,363.599090576172,11.7074432373047,23.8025188446045,0.0785690769553185,35.1057014465332,9.40595722198486,0.320891827344894,5.23104000091553,0.921430945396423,411.70751953125,1.51374220848083,0.203217685222626,-0.165370583534241,31.977481842041,90.8003463745117,-0.0257664564996958
+InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,0.73831433057785,1.54545044898987,450.663452148438,0.166146785020828,290.931793212891,0.0334876999258995,97.4994277954102,1277.68798828125,20.4407291412354,37.3157958984375,0.118004903197289,72.0296173095703,0.340680360794067,0.113800436258316,12.4769220352173,0.88199508190155,538.365478515625,0.0,0.26168566942215,-0.547764301300049,55.7582054138184,159.731658935547,-0.0447499640285969
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,0.602300107479095,0.994811713695526,556.201293945312,0.177692741155624,188.940505981445,0.0241178348660469,339.1513671875,1525.27099609375,22.2719058990479,34.2953834533691,0.0485101193189621,44.7972526550293,0.060725849121809,0.101528771221638,20.5672588348389,0.951489865779877,878.664794921875,0.0383153147995472,0.397699892520905,-0.656876087188721,55.8426170349121,367.260772705078,-0.0386298447847366
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,0.613954067230225,1.10030627250671,562.894592285156,0.18944451212883,208.954162597656,0.0434622019529343,324.505004882812,1643.11853027344,39.8476676940918,38.5493812561035,0.107719145715237,98.7606887817383,0.517935812473297,0.170791789889336,36.5337371826172,0.892280876636505,818.074340820312,7.64058876037598,0.386045932769775,-0.691857516765594,56.8846168518066,353.9404296875,-0.0470914244651794
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,0.694288671016693,1.21536648273468,432.347106933594,0.176204532384872,241.974700927734,0.0311405248939991,118.548606872559,1090.08312988281,19.3918113708496,32.8733139038086,0.138944134116173,86.5232238769531,1.37997889518738,0.180602863430977,12.0756587982178,0.861055850982666,536.1962890625,1.53352344036102,0.305711328983307,-0.535153925418854,48.0286865234375,190.372406005859,-0.0489029176533222
+InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,0.642295241355896,1.35469317436218,569.951232910156,0.180640920996666,252.536071777344,0.0364940911531448,281.663513183594,1871.58337402344,32.3836288452148,28.2865180969238,0.0799622312188148,70.9557876586914,0.88998955488205,0.149669989943504,28.7361431121826,0.920037746429443,816.410583496094,0.621313333511353,0.357704728841782,-0.754450798034668,50.3054809570312,317.415130615234,-0.0386115871369839
+InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,0.705166459083557,0.794939339160919,374.353454589844,0.270503222942352,217.83447265625,0.0338208898901939,83.0916213989258,598.456420898438,17.9545783996582,28.1041393280029,0.0066020367667079,3.5048394203186,0.573622345924377,0.0564989633858204,9.53159046173096,0.993397951126099,527.367614746094,0.216227993369102,0.29483351111412,-0.332367986440659,48.3558616638184,156.518981933594,-0.0186316519975662
+InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,0.793822467327118,1.69686114788055,646.266174316406,0.145988583564758,478.413055419922,0.0347765237092972,136.652450561523,1740.24719238281,28.3122386932373,41.0926246643066,0.0694307163357735,56.5248832702637,0.345079898834229,0.137307420372963,23.04953956604,0.930569291114807,757.594360351562,1.39475691318512,0.206177547574043,-0.440721541643143,75.2233734130859,167.853103637695,-0.0223598163574934
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.784361779689789,0.95112818479538,392.688232421875,0.256897121667862,284.729644775391,0.034048356115818,54.0491256713867,607.091430664062,17.0462017059326,30.7661056518555,0.061216551810503,30.6478729248047,4.11167001724243,0.245280534029007,8.53412628173828,0.938783466815948,469.998962402344,0.378338575363159,0.215638220310211,-0.26148596405983,39.4378967285156,107.958587646484,-0.0279232300817966
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,,,,,,,7.24682807922363,,,,,,,,,,,13.0711717605591,,
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,0.286143511533737,0.393323242664337,156.17658996582,0.266569197177887,-233.444961547852,0.0200927834957838,212.654708862305,750.235778808594,10.9666042327881,10.3220348358154,0.0671014040708542,36.6238212585449,9.7627820968628,0.166993767023087,5.9855523109436,0.932898581027985,509.17431640625,0.0,0.713856518268585,-0.981243193149567,36.995964050293,389.621551513672,-0.11839547008276
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.778467178344727,0.463921368122101,275.973693847656,0.49388512969017,197.438293457031,0.0240518618375063,27.841516494751,211.266906738281,8.52660369873047,16.2628974914551,0.135040178894997,47.8729705810547,23.6437492370605,0.261582762002945,3.0227587223053,0.864959836006165,306.636138916016,0.592302620410919,0.221532836556435,-0.132020741701126,25.9771022796631,78.5354080200195,-0.0435831397771835
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.681558132171631,0.541901230812073,275.688018798828,0.438508450984955,146.879318237305,0.0497777834534645,52.1026878356934,321.611968994141,20.1349487304688,11.0948629379272,0.146386414766312,59.2128219604492,8.5169677734375,0.156082570552826,8.14452075958252,0.85361361503601,345.283874511719,4.9583158493042,0.318441867828369,-0.253190517425537,20.2231369018555,128.808685302734,-0.0530343540012836
+InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,0.749209642410278,1.24343645572662,374.143188476562,0.209964796900749,248.902557373047,0.0341298691928387,62.5431518554688,828.809509277344,17.0439052581787,35.5477256774902,0.113968923687935,56.9142379760742,2.86420893669128,0.224417462944984,8.51145076751709,0.886031091213226,442.469604492188,0.098902240395546,0.250790327787399,-0.416227757930756,39.8202743530273,125.24063873291,-0.048040609806776
+InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.664308249950409,2.28443551063538,693.768432617188,0.0869698524475098,343.189666748047,0.0324385203421116,366.125915527344,3591.32055664062,33.8770751953125,65.89990234375,0.053387425839901,55.7550048828125,0.412397265434265,0.0857325345277786,35.3794288635254,0.94661259651184,988.592163085938,0.0344750955700874,0.335691750049591,-1.15438306331635,111.224098205566,350.578735351562,-0.0422978661954403
+InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,0.632068872451782,0.986972987651825,226.545562744141,0.218828082084656,94.6720123291016,0.0563384890556335,47.2660026550293,559.670043945312,20.1927909851074,21.8544845581055,0.513861894607544,184.177932739258,5.29717922210693,0.176452904939651,7.23748254776001,0.486138105392456,174.241180419922,0.499428510665894,0.367931127548218,-0.574522972106934,24.7395153045654,131.873550415039,-0.111984513700008
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,,,,,,,,,,13.1816558837891,,,,,,,,,,,40.3363456726074,,
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,0.648536503314972,0.548957049846649,225.365264892578,0.423157691955566,103.232345581055,0.0592272914946079,42.4409637451172,294.1416015625,20.5813751220703,8.97244930267334,0.270849287509918,94.11962890625,13.4971761703491,0.257407873868942,7.15199041366577,0.729150712490082,253.378540039062,9.8455991744995,0.351463466882706,-0.29749807715416,22.4095516204834,122.132919311523,-0.0592716932296753
+InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,0.704318523406982,1.25137734413147,731.762451171875,0.18924942612648,424.559661865234,0.0243449900299311,319.173034667969,1845.95129394531,25.2935981750488,46.012622833252,0.044315792620182,46.0425682067871,0.803051710128784,0.200254559516907,26.2791709899902,0.955684185028076,992.922729492188,1.54294526576996,0.29568150639534,-0.525343477725983,64.0433731079102,307.202819824219,-0.023797731846571
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.843589067459106,1.81968533992767,601.608154296875,0.175373822450638,490.063201904297,0.0408303737640381,79.5486145019531,1538.32507324219,29.1183090209961,42.3762092590332,0.103228695690632,73.6178665161133,0.92896717786789,0.07382932305336,20.765811920166,0.896771311759949,639.535217285156,0.445791870355606,0.156410932540894,-0.337390184402466,57.4537887573242,111.544937133789,-0.0367720648646355
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,0.700826942920685,1.07006084918976,583.049865722656,0.201241239905357,334.154205322266,0.0280134323984385,207.067642211914,1270.259765625,23.3056507110596,32.2553825378418,0.0905096679925919,75.2991180419922,1.26657795906067,0.174209371209145,19.3890323638916,0.909490346908569,756.646423339844,0.684831202030182,0.299173027276993,-0.456793695688248,53.1826171875,248.89567565918,-0.041183065623045
+InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,0.372503042221069,0.898706257343292,221.199737548828,0.145358383655548,-151.420455932617,0.0415993072092533,221.269287109375,1432.65856933594,24.7024974822998,24.424898147583,0.193663388490677,115.001182556152,2.33061838150024,0.125199198722839,14.6688346862793,0.806336581707001,478.818756103516,0.0,0.627496957778931,-1.51390814781189,46.019100189209,372.620178222656,-0.0900178477168083
+InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,0.709863901138306,1.24578714370728,480.477996826172,0.181520789861679,284.096710205078,0.0309489723294973,132.922515869141,1187.865234375,20.9480991363525,43.5449676513672,0.152122110128403,102.965263366699,0.992545127868652,0.13701120018959,14.178915977478,0.847877860069275,573.89404296875,0.110190942883492,0.290136069059372,-0.509178996086121,57.2810325622559,196.381301879883,-0.0389735735952854
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.316038012504578,0.0873655751347542,77.8201599121094,0.398324877023697,-90.5963973999023,0.0225697066634893,41.4703407287598,68.0697021484375,5.55749034881592,3.0264139175415,0.0,0.0,28.8183193206787,0.589040040969849,1.36845827102661,1.0,246.236724853516,6.31685972213745,0.683961987495422,-0.189074516296387,9.21358585357666,168.416564941406,-0.0700332075357437
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0167335718870163,0.0301643963903189,8.45968723297119,0.0877137333154678,-488.632415771484,0.00380419427528977,251.305816650391,911.321594238281,1.92321717739105,5.03999996185303,0.0167335718870163,8.45968723297119,3.32436585426331,0.126115366816521,0.97228592634201,0.983266413211823,497.092102050781,1.06689655780792,0.983266413211823,-1.7724632024765,43.7599983215332,497.092102050781,-0.14738929271698
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,0.806009769439697,0.806861281394958,534.888427734375,0.28009632229805,406.151611328125,0.022410849109292,85.4330215454102,664.326416015625,14.8724060058594,37.95458984375,0.0663408413529396,44.025463104248,11.8376083374023,0.235120132565498,9.869704246521,0.933659136295319,619.599853515625,0.414475917816162,0.193990260362625,-0.194195210933685,52.2554092407227,128.736831665039,-0.0268012192100286
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.742896497249603,0.525355517864227,222.391250610352,0.441959112882614,145.425521850586,0.0376976169645786,23.040225982666,211.696838378906,11.2850437164307,11.6196556091309,0.175896733999252,52.6559143066406,2.16487693786621,0.403482526540756,3.37825655937195,0.824103236198425,246.701049804688,3.40064716339111,0.257103502750397,-0.181816354393959,15.7383441925049,76.9657211303711,-0.0481879077851772
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.745428800582886,0.586480796337128,180.625091552734,0.5,118.939865112305,0.0824661552906036,14.946964263916,190.642395019531,19.9823989868164,6.559241771698,0.50837504863739,123.184516906738,17.9701633453369,0.266700953245163,4.84194135665894,0.49162495136261,119.125793457031,9.1331558227539,0.254571169614792,-0.200288891792297,9.12475776672363,61.6852226257324,-0.100144445896149
+InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,0.608045756816864,1.20376896858215,345.276184082031,0.165490463376045,122.706665039062,0.0358472764492035,126.385147094727,1124.18347167969,20.3557205200195,23.8005199432373,0.225085467100143,127.813812255859,4.22754383087158,0.147938370704651,11.5589084625244,0.774914503097534,440.031890869141,0.530380725860596,0.391954213380814,-0.775965094566345,46.9614791870117,222.569519042969,-0.0652131289243698
+InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,0.804790318012238,1.3073399066925,386.476165771484,0.172782838344574,292.732635498047,0.0331230945885181,45.017505645752,780.091918945312,15.9063634872437,32.5665550231934,0.148254781961441,71.1948699951172,0.33586573600769,0.176959216594696,7.6385498046875,0.851745247840881,409.024871826172,0.267126172780991,0.195209711790085,-0.317108005285263,41.7934455871582,93.7435531616211,-0.0363021269440651
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,0.416958391666412,1.05803382396698,313.622039794922,0.123779602348804,-124.92219543457,0.0258236266672611,329.858215332031,1908.62536621094,19.4236621856689,27.1606903076172,0.138625308871269,104.26927947998,1.76960146427155,0.164221227169037,14.609824180603,0.86137467622757,647.897033691406,0.0,0.583041608333588,-1.47947072982788,50.9133071899414,438.544250488281,-0.0899378582835197
+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%29,0.742212772369385,1.06241369247437,361.783752441406,0.237805634737015,236.128082275391,0.0471419356763363,61.2495231628418,697.7275390625,22.9788379669189,21.5501041412354,0.178212627768517,86.8678588867188,2.42453169822693,0.197957754135132,11.2007913589478,0.821787357330322,400.571563720703,1.63730764389038,0.257787257432938,-0.369000256061554,32.8678932189941,125.655662536621,-0.0383977703750134
+InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,0.514990031719208,0.746863186359406,291.831512451172,0.255750954151154,16.9889144897461,0.0381865352392197,155.746185302734,821.817932128906,21.6393203735352,15.3192768096924,0.158414006233215,89.7691116333008,6.45317792892456,0.208745092153549,12.2624416351318,0.841585993766785,476.904998779297,0.196942552924156,0.485009968280792,-0.703384697437286,38.3207244873047,274.842590332031,-0.0622956082224846
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.477751553058624,0.361528933048248,165.443069458008,0.436360239982605,-15.4090623855591,0.0917179360985756,62.628231048584,262.051971435547,31.7614822387695,4.65762090682983,0.622300565242767,215.499710083008,22.741491317749,0.369782209396362,10.9988498687744,0.37769940495491,130.795501708984,23.7234706878662,0.522248446941376,-0.395201057195663,9.3043794631958,180.852142333984,-0.125689312815666
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,0.372873902320862,0.834109425544739,240.548049926758,0.153782457113266,-164.022918701172,0.0489423125982285,260.996429443359,1443.11486816406,31.5736179351807,14.8512420654297,0.43291825056076,279.283813476562,1.7561993598938,0.119678124785423,20.3687419891357,0.56708174943924,365.835235595703,1.24202620983124,0.627126097679138,-1.40286505222321,39.0327568054199,404.570983886719,-0.106472104787827
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.472736239433289,0.556880533695221,144.801574707031,0.278557449579239,-16.7020721435547,0.0798655077815056,49.4694061279297,360.825775146484,24.4632205963135,6.28882789611816,0.8261057138443,253.040481567383,10.2970333099365,0.240680664777756,7.49321222305298,0.173894271254539,53.264720916748,4.6549859046936,0.527263760566711,-0.621113657951355,12.91517162323,161.503646850586,-0.151572048664093
+InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,0.623989522457123,1.4210638999939,445.43017578125,0.145881503820419,177.017959594727,0.0288243778049946,191.604034423828,1625.69348144531,20.5760631561279,33.4991416931152,0.0938222855329514,66.9743270874023,1.0635621547699,0.183580607175827,14.6880664825439,0.906177699565887,646.868103027344,0.0,0.376010477542877,-0.856320321559906,52.7548599243164,268.412231445312,-0.0562338344752789
+InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,0.741689026355743,1.5650327205658,481.489959716797,0.183797463774681,313.799530029297,0.0455166213214397,108.861312866211,1369.83081054688,29.5484962463379,33.4125900268555,0.0683410167694092,44.3656463623047,2.03615951538086,0.0996808037161827,19.1823024749756,0.931658983230591,604.814697265625,1.37159931659698,0.258310973644257,-0.545060098171234,58.1074104309082,167.690399169922,-0.0262510869652033
+InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,0.525128841400146,1.91842675209045,537.247924804688,0.107018895447254,51.4175071716309,0.0576530136168003,497.042572021484,3737.560546875,58.9835510253906,37.4561386108398,0.279145896434784,285.588104248047,2.78871560096741,0.0808632895350456,60.3447914123535,0.720854103565216,737.490234375,0.0162585284560919,0.474871188402176,-1.73482298851013,78.2738571166992,485.830413818359,-0.0874813571572304
+InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.598845303058624,0.965890228748322,208.338806152344,0.230950638651848,68.776741027832,0.0543238446116447,48.5537643432617,561.136657714844,18.8993129730225,14.7640695571899,0.538431763648987,187.320877075195,5.63009309768677,0.164570897817612,6.57508754730225,0.461568236351013,160.579986572266,0.0621063932776451,0.401154667139053,-0.647030830383301,24.7579307556152,139.562057495117,-0.114034235477448
+InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,0.736784219741821,1.28890955448151,453.635833740234,0.22226095199585,291.574676513672,0.0403988808393478,99.7805557250977,1077.08288574219,24.8734683990479,27.2865543365479,0.103698216378689,63.8466758728027,6.89941644668579,0.120208777487278,15.3145198822021,0.896301805973053,551.850280761719,1.92796659469604,0.263215750455856,-0.460462212562561,50.1534461975098,162.061141967773,-0.0368110164999962
+InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,0.658719897270203,1.26984131336212,467.768157958984,0.178386002779007,225.419357299805,0.0484006293118,172.095993041992,1368.92163085938,34.3701095581055,27.8389339447021,0.183031231164932,129.973571777344,1.51898896694183,0.144389986991882,24.4067974090576,0.81696879863739,580.143371582031,1.89808392524719,0.34128013253212,-0.657899677753448,46.8970680236816,242.34880065918,-0.0457293167710304
+InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,0.710959792137146,1.2251683473587,429.175201416016,0.182858094573021,254.6943359375,0.0331849381327629,105.32642364502,1040.25610351562,20.0322875976562,27.676139831543,0.152090802788734,91.810531616211,2.61941814422607,0.170403689146042,12.0926122665405,0.847909212112427,511.845520019531,0.444794207811356,0.289040178060532,-0.498091250658035,46.1018600463867,174.480850219727,-0.0484498292207718
+InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,0.618985950946808,1.81138169765472,512.937377929688,0.120415985584259,197.201049804688,0.0502589195966721,261.642395019531,2425.00561523438,41.6482467651367,38.4851417541504,0.152375683188438,126.269721984863,1.98900020122528,0.133031189441681,34.5128059387207,0.8476243019104,702.403991699219,2.28009009361267,0.381014049053192,-1.1149879693985,53.0148582458496,315.736328125,-0.0720711424946785
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,0.538627922534943,0.513234794139862,212.704055786133,0.363700062036514,30.5083332061768,0.031277421861887,71.9490432739258,376.282531738281,12.3514471054077,13.4176559448242,0.0790398940443993,31.2128353118896,5.76927471160889,0.110492341220379,4.87758350372314,0.920960128307343,363.686920166016,0.521225273609161,0.461372047662735,-0.439621031284332,25.3783435821533,182.195724487305,-0.0697576403617859
+InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,0.458838284015656,0.645109355449677,276.043975830078,0.231354102492332,-49.527027130127,0.0434548482298851,195.868408203125,845.848022460938,26.1430892944336,13.9148626327515,0.15288382768631,91.9772109985352,5.67946147918701,0.202693626284599,15.7280740737915,0.84711617231369,509.637786865234,1.64460575580597,0.541161715984344,-0.760852992534637,32.4251365661621,325.571014404297,-0.068029947578907
+InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,0.589306831359863,0.669171214103699,319.142761230469,0.232245922088623,96.7293090820312,0.0351613461971283,120.449371337891,614.949279785156,19.0418434143066,17.1944847106934,0.0680839866399765,36.8713035583496,6.34087181091309,0.0737694799900055,10.3122282028198,0.931915998458862,504.684875488281,1.14072048664093,0.410693198442459,-0.466351389884949,40.0035171508789,222.413436889648,-0.0530480183660984
+InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,0.269255310297012,0.402756690979004,150.287933349609,0.239022552967072,-257.585571289062,0.0282455049455166,227.659255981445,834.907348632812,15.7655515670776,9.07924175262451,0.134935021400452,75.3155288696289,4.67647123336792,0.145342662930489,8.79972267150879,0.865064978599548,482.845916748047,3.44677734375,0.730744659900665,-1.09306037425995,41.5647583007812,407.873504638672,-0.104359924793243
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.64525032043457,0.171748951077461,205.711486816406,1.0,92.6141510009766,0.0820948407053947,36.0564270019531,84.8586654663086,26.1725597381592,1.7532069683075,0.354749709367752,113.09733581543,113.09733581543,0.62640368938446,8.34404277801514,0.64525032043457,205.711486816406,53.2121543884277,0.354749709367752,-0.0944252014160156,3.52679300308228,113.09733581543,-0.0944252014160156
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.81211918592453,0.814892113208771,390.314575195312,0.320509254932404,300.016723632812,0.0249024610966444,43.3982772827148,482.253479003906,11.9684324264526,31.0365180969238,0.0145768187940121,7.00580072402954,1.97159171104431,0.218497395515442,5.75217771530151,0.98542320728302,473.606658935547,0.0,0.187880828976631,-0.188522338867188,37.5894813537598,90.2978668212891,-0.0212591700255871
+InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,0.466557711362839,0.730747282505035,346.671203613281,0.170457869768143,-49.697925567627,0.0123263522982597,294.518280029297,1163.78894042969,9.15897750854492,23.4058971405029,0.0,0.0,0.0,0.266108602285385,6.8054895401001,1.0,743.040344238281,0.0,0.533442258834839,-0.835505425930023,40.394100189209,396.369140625,-0.0590446405112743
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.635270833969116,0.55910712480545,216.558135986328,0.352631628513336,92.225212097168,0.0432414896786213,42.383975982666,300.021026611328,14.7406358718872,18.4396553039551,0.176961913704872,60.3247299194336,3.90655112266541,0.352215349674225,5.02495098114014,0.823038101196289,280.566314697266,0.776118040084839,0.364729195833206,-0.321001172065735,18.0883445739746,124.332916259766,-0.0519219301640987
+InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,0.662456512451172,0.990377902984619,264.885864257812,0.186088606715202,129.917785644531,0.069802038371563,53.9675254821777,597.784912109375,27.910623550415,14.2320699691772,0.277690559625626,111.035667419434,6.71941423416138,0.126693531870842,11.1601734161377,0.722309470176697,288.818298339844,5.16541385650635,0.337543457746506,-0.504630208015442,23.8279304504395,134.96809387207,-0.0741331204771996
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.653977036476135,0.783575057983398,424.070648193359,0.268412441015244,199.692443847656,0.0253615416586399,145.497787475586,776.951354980469,16.4456634521484,30.3633117675781,0.0279205981642008,18.1050796508789,2.28558039665222,0.182991549372673,10.6641712188721,0.972079396247864,630.34375,0.0403227843344212,0.346022993326187,-0.414594054222107,46.1426887512207,224.378204345703,-0.0359769985079765
+InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,0.417889654636383,0.605787515640259,228.936599731445,0.197985962033272,-89.9666442871094,0.0470929481089115,174.707901000977,794.167907714844,25.7993927001953,12.1688280105591,0.415140569210052,227.430541992188,7.01418876647949,0.138943001627922,14.1339349746704,0.584859430789948,320.409301757812,3.21600365638733,0.582110345363617,-0.843847632408142,36.9111709594727,318.903228759766,-0.110698878765106
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,,,,,,,,,,14.0319995880127,,,,,,,,,,,7.51800012588501,,
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.517362534999847,0.313146412372589,201.059600830078,0.595431268215179,13.4949808120728,0.0502211637794971,72.8921585083008,235.224395751953,19.5171604156494,6.559241771698,0.212105065584183,82.4291687011719,23.3161602020264,0.35981348156929,7.58484172821045,0.78789496421814,306.195068359375,15.5693912506104,0.482637494802475,-0.2921282351017,15.3627576828003,187.56462097168,-0.0538887605071068
+InChI%3D1S%2FCBrN%2Fc2-1-3,0.724712610244751,0.174442887306213,165.538299560547,1.0,102.657363891602,0.0747877284884453,14.3632173538208,54.9819526672363,17.0829563140869,1.95000004768372,0.585617005825043,133.766204833984,62.8809394836426,0.996429562568665,3.90207600593567,0.414382964372635,94.6530456542969,70.6321716308594,0.275287389755249,-0.0662634149193764,5.90999984741211,62.8809394836426,-0.0662634149193764
+InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,0.423872768878937,1.07557904720306,320.897766113281,0.123779602348804,-115.265998840332,0.0267442893236876,330.202789306641,1921.04699707031,20.2470722198486,27.1606903076172,0.151577070355415,114.753158569336,1.49464344978333,0.164221227169037,15.3282785415649,0.848422944545746,642.308349609375,0.0,0.576127231121063,-1.4619255065918,50.9133071899414,436.163757324219,-0.0899849906563759
+InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,0.672953724861145,1.15436053276062,514.219177246094,0.199832320213318,264.315673828125,0.040103305131197,190.956909179688,1310.74841308594,30.6438446044922,27.8389339447021,0.0579236149787903,44.2607460021973,0.17072993516922,0.0975745990872383,23.4156551361084,0.94207638502121,719.861877441406,0.66281533241272,0.327046304941177,-0.561003446578979,51.3750686645508,249.903472900391,-0.0275509748607874
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.651495397090912,1.18925321102142,473.710998535156,0.170793071389198,220.308685302734,0.0321860499680042,184.252197265625,1327.28759765625,23.4029064178467,27.6121406555176,0.0719120278954506,52.2881927490234,0.987390518188477,0.161237567663193,17.016565322876,0.928087949752808,674.825134277344,0.212969571352005,0.348504573106766,-0.636167407035828,49.9838600158691,253.402313232422,-0.0341198518872261
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.717670023441315,0.316716879606247,239.183578491211,0.139904662966728,145.089218139648,0.0316581353545189,31.3595771789551,147.079788208008,10.5509586334229,10.9320697784424,0.0,0.0,1.89191961288452,0.140554934740067,3.51640176773071,1.0,333.277954101562,2.51236534118652,0.282330006361008,-0.124595820903778,20.7479305267334,94.094367980957,-0.0168563015758991
+InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,0.714845359325409,1.49063313007355,395.202239990234,0.1882134526968,237.55451965332,0.0462509281933308,87.1555404663086,1152.83178710938,25.56982421875,31.2973823547363,0.340646117925644,188.326187133789,5.00633859634399,0.142104625701904,14.1362762451172,0.659353911876678,364.523773193359,0.107255972921848,0.285154610872269,-0.594619393348694,53.0266189575195,157.647720336914,-0.0748053044080734
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,0.745099723339081,0.981298983097076,528.255126953125,0.18506233394146,347.537902832031,0.0309761017560959,128.12353515625,933.719116210938,21.9612007141113,29.7637615203857,0.0245931148529053,17.4358386993408,1.43349087238312,0.0738453194499016,15.5698843002319,0.975406885147095,691.536560058594,0.597901165485382,0.254900246858597,-0.335704535245895,52.0762405395508,180.717239379883,-0.0157543588429689
+InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,0.490995943546295,1.15432977676392,309.464202880859,0.133786827325821,-11.3501081466675,0.0296596921980381,202.202346801758,1481.78247070312,18.6938667297363,29.0723114013672,0.153301581740379,96.622688293457,1.29924297332764,0.128960177302361,11.782341003418,0.84669840335846,533.655822753906,0.09733497351408,0.509004056453705,-1.1966667175293,48.8056869506836,320.814300537109,-0.0871819332242012
+InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,0.722430348396301,1.71696591377258,637.068054199219,0.136676371097565,392.295959472656,0.0356637351214886,215.849822998047,2095.82763671875,31.4497127532959,41.9154167175293,0.0596351139247417,52.5886344909668,0.25689759850502,0.123581647872925,27.7336177825928,0.94036489725113,829.25146484375,0.532447218894958,0.277569681406021,-0.659686684608459,69.418586730957,244.772064208984,-0.0263761915266514
+InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,0.520515561103821,0.950343072414398,272.086456298828,0.190706938505173,21.4479885101318,0.0306737665086985,131.014984130859,954.376892089844,16.0339431762695,26.2766914367676,0.270255208015442,141.269134521484,6.8812255859375,0.280305474996567,8.3813419342041,0.729744791984558,381.455810546875,0.0,0.479484438896179,-0.875429570674896,37.2053108215332,250.638473510742,-0.0875669419765472
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.699706375598907,0.467326581478119,207.903015136719,0.565056145191193,118.677070617676,0.0357209667563438,26.5116081237793,198.449325561523,10.613733291626,10.9320697784424,0.13343945145607,39.6487236022949,15.3036422729492,0.317084610462189,3.15364742279053,0.866560518741608,257.480224609375,3.98427081108093,0.300293654203415,-0.200562998652458,18.0299301147461,89.2259368896484,-0.0550011284649372
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,0.725955009460449,1.08323168754578,323.908477783203,0.185682743787766,201.634368896484,0.0414283610880375,54.5565757751465,665.770080566406,18.4846134185791,22.9157257080078,0.107526652514935,47.9765205383301,3.7333517074585,0.158848136663437,8.24751281738281,0.892473340034485,398.2060546875,0.389653652906418,0.274044990539551,-0.408915460109711,34.1842727661133,122.274108886719,-0.0389561615884304
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,,,,,,,,,,15.9924840927124,,,,,,,,,,,40.0155143737793,,
+InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,0.449962556362152,0.537629902362823,249.275665283203,0.288455873727798,-55.440673828125,0.0524988994002342,168.810409545898,661.927612304688,29.0839691162109,10.1644487380981,0.251141786575317,139.13053894043,14.9839706420898,0.183672919869423,16.1122856140137,0.748858213424683,414.861450195312,6.21672821044922,0.550037443637848,-0.6572026014328,26.0575504302979,304.716339111328,-0.0981845185160637
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,0.776795625686646,0.811713576316833,471.676361083984,0.297245770692825,336.144958496094,0.0261137932538986,82.2957305908203,634.502502441406,15.8564987182617,35.4977607727051,0.0393478758633137,23.8923358917236,2.22635340690613,0.288928955793381,9.62818908691406,0.960652112960815,583.3154296875,0.25466576218605,0.223204344511032,-0.233237653970718,43.9702377319336,135.53141784668,-0.019812848418951
+InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,0.49911043047905,0.895267844200134,306.789245605469,0.199650287628174,-1.09357690811157,0.0461003147065639,189.246978759766,1102.55383300781,28.336576461792,20.9144840240479,0.178917229175568,109.975425720215,6.48182725906372,0.164366856217384,17.41770362854,0.821082770824432,504.696655273438,0.330479174852371,0.500889539718628,-0.898459076881409,44.4695167541504,307.882843017578,-0.0701205283403397
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,0.80237340927124,1.06811916828156,346.513671875,0.261304616928101,261.166473388672,0.0418895371258259,36.8581161499023,574.89306640625,18.0904521942139,24.6104831695557,0.184275761246681,79.5814895629883,10.8127307891846,0.164815425872803,7.8125581741333,0.81572425365448,352.279388427734,2.52671599388123,0.197626605629921,-0.263080447912216,29.7375164031982,85.3471984863281,-0.0526182763278484
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.56525582075119,0.363924562931061,169.961013793945,0.413182497024536,39.2422218322754,0.0402262583374977,39.304500579834,193.584503173828,12.0952234268188,10.8192415237427,0.178078204393387,53.5445213317871,11.1348447799683,0.206047922372818,3.63678932189941,0.821921765804291,247.135284423828,1.47742390632629,0.43474417924881,-0.279898196458817,14.3807582855225,130.718795776367,-0.0760945826768875
+InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,0.674386560916901,1.1264967918396,332.157257080078,0.166862040758133,171.78205871582,0.0663448944687843,78.989990234375,822.727294921875,32.6770133972168,17.05810546875,0.178437083959579,87.8860549926758,3.40574359893799,0.113383643329144,16.0944900512695,0.821562886238098,404.646392822266,2.23487615585327,0.325613468885422,-0.543905436992645,33.1018943786621,160.375198364258,-0.0569800920784473
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,0.604207575321198,1.18503928184509,647.80908203125,0.160772353410721,223.455017089844,0.0220330450683832,454.976806640625,2102.84594726562,23.6230201721191,51.6626930236816,0.0915026441216469,98.1057662963867,1.34153389930725,0.13330814242363,25.3277320861816,0.908497333526611,974.057434082031,2.58249449729919,0.395792424678802,-0.776272296905518,69.9333038330078,424.354064941406,-0.0370951369404793
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.159671932458878,0.140894696116447,73.5377426147461,0.143447697162628,-313.479766845703,0.0183189734816551,178.242950439453,406.394500732422,8.43689918518066,3.35599994659424,0.0,0.0,5.96034669876099,0.203607723116875,3.88565850257874,1.0,460.555267333984,1.02451014518738,0.840328097343445,-0.741506457328796,24.1639995574951,387.017517089844,-0.105898536741734
+InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.666386306285858,1.22246146202087,397.514099121094,0.177508667111397,198.506164550781,0.0545275174081326,118.712615966797,1094.29809570312,32.5268630981445,23.2341041564941,0.178718850016594,106.609733581543,3.22524642944336,0.153090953826904,19.4029922485352,0.821281135082245,489.912292480469,1.43472218513489,0.333613723516464,-0.612002313137054,44.2058944702148,199.007934570312,-0.0456891357898712
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,0.323210775852203,0.34197935461998,161.520706176758,0.343726724386215,-176.696578979492,0.020098090171814,169.02001953125,528.757385253906,10.0437784194946,11.6684494018555,0.0603498630225658,30.1591167449951,10.3664951324463,0.255542010068893,5.01925754547119,0.939650118350983,469.578857421875,0.0,0.676789224147797,-0.716089844703674,33.9695510864258,338.21728515625,-0.0934275612235069
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,0.692142724990845,1.01022934913635,598.638244628906,0.201108053326607,332.370697021484,0.0298169907182455,230.296371459961,1262.38891601562,25.7888889312744,39.260555267334,0.0458236820995808,39.633171081543,0.515459597110748,0.269239515066147,22.3049602508545,0.954176306724548,825.272644042969,0.711933672428131,0.307857304811478,-0.449338674545288,47.5854454040527,266.267578125,-0.0243542138487101
+InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,0.509291708469391,1.37235713005066,444.060089111328,0.114997953176498,16.203239440918,0.0337609350681305,373.055633544922,2349.5009765625,29.4367294311523,34.1895523071289,0.125156879425049,109.126411437988,1.56873035430908,0.154644533991814,25.6663837432861,0.874843120574951,762.79052734375,1.97938823699951,0.490708261728287,-1.32228136062622,68.8864440917969,427.856872558594,-0.0689224302768707
+InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,0.595401108264923,1.01924824714661,560.073364257812,0.220047265291214,179.481048583984,0.0288483891636133,358.010101318359,1610.29577636719,27.1366901397705,37.5862083435059,0.0839827954769135,78.9997329711914,2.06174302101135,0.155232846736908,25.5265522003174,0.916017174720764,861.665893554688,3.51006007194519,0.404598921537399,-0.692620098590851,61.1297912597656,380.59228515625,-0.039174098521471
+InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.672362625598907,1.3331435918808,409.161437988281,0.164231076836586,209.780090332031,0.0526623725891113,121.332099914551,1206.60327148438,32.0473098754883,25.3321056365967,0.224146768450737,136.402908325195,2.98867607116699,0.141639798879623,19.5021591186523,0.775853216648102,472.139923095703,0.770607888698578,0.327637374401093,-0.649631083011627,45.0078964233398,199.381362915039,-0.056245855987072
+InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,0.580593824386597,0.699132740497589,296.946502685547,0.289340764284134,82.439926147461,0.0487361922860146,109.710060119629,615.875671386719,24.9262771606445,13.630069732666,0.225613743066788,115.390846252441,9.27010917663574,0.182179838418961,12.7486219406128,0.774386286735535,396.062255859375,4.57829713821411,0.419406175613403,-0.505035638809204,29.1519298553467,214.506591796875,-0.079536572098732
+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%29,0.527527332305908,0.600160419940948,235.727767944336,0.294774770736694,24.6014194488525,0.033404752612114,94.3426818847656,508.379638671875,14.9270515441895,15.0720701217651,0.111482754349709,49.8165283203125,6.01071310043335,0.19381158053875,6.67021465301514,0.888517260551453,397.03759765625,2.35812997817993,0.472472637891769,-0.537525475025177,29.869930267334,211.126342773438,-0.0606780499219894
+InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,0.682865262031555,0.73140549659729,492.558837890625,0.211505696177483,263.805786132812,0.032574649900198,165.002288818359,772.5849609375,23.4964828491211,19.6981048583984,0.0542748868465424,39.1491203308105,1.52619242668152,0.191964387893677,16.9482917785645,0.945725083351135,682.162719726562,1.62395870685577,0.317134737968445,-0.339677661657333,37.94189453125,228.753036499023,-0.0200804769992828
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.675063669681549,0.946251034736633,359.871246337891,0.260256469249725,186.650192260742,0.0321400463581085,92.3428039550781,747.246765136719,17.1336097717285,27.1381397247314,0.0864067301154137,46.0627593994141,1.60095071792603,0.163890078663826,9.13379573822021,0.913593292236328,487.029510498047,1.85032975673676,0.324936330318451,-0.455470114946365,42.8598594665527,173.221038818359,-0.0458047278225422
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.764689147472382,1.02488422393799,348.100006103516,0.259790599346161,240.982345581055,0.0445361398160458,48.7618598937988,610.111267089844,20.2736377716064,17.8808975219727,0.1840440928936,83.7801208496094,7.43553400039673,0.163485750555992,9.22891902923584,0.815955936908722,371.437561035156,2.12296748161316,0.235310882329941,-0.315378367900848,30.7391014099121,107.11767578125,-0.0506586097180843
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.339769870042801,0.292691290378571,94.9583053588867,0.381202846765518,-89.5616760253906,0.0301593169569969,51.5693283081055,240.753707885742,8.42887401580811,6.17082786560059,0.325760573148727,91.0430068969727,8.44614219665527,0.356867551803589,2.35568737983704,0.674239456653595,188.435287475586,1.07740831375122,0.660230100154877,-0.568748474121094,13.911171913147,184.519973754883,-0.118469350039959
+InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,0.551392436027527,0.885363280773163,330.814208984375,0.176493629813194,61.6669921875,0.0310125071555376,161.477966308594,963.349853515625,18.6063098907471,30.7508983612061,0.0816706493496895,48.9992408752441,1.8949294090271,0.285794585943222,11.163067817688,0.918329358100891,550.962219238281,2.26712775230408,0.448607534170151,-0.720322906970978,43.8331031799316,269.147216796875,-0.060032844543457
+InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,0.685125052928925,1.99950504302979,453.801696777344,0.120742648839951,245.240081787109,0.0446029081940651,138.143539428711,1933.07580566406,29.543327331543,41.123348236084,0.260972261428833,172.858444213867,1.60239386558533,0.0951560586690903,19.5684146881104,0.739027738571167,489.504852294922,0.427931755781174,0.314874947071075,-0.918947577476501,51.2346534729004,208.561599731445,-0.0689301192760468
+InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,0.610551834106445,1.49209582805634,353.753173828125,0.142010137438774,128.10725402832,0.0535255596041679,130.739044189453,1415.96325683594,31.0126628875732,24.1697254180908,0.384890168905258,223.005020141602,4.90976476669312,0.117212854325771,17.9687080383301,0.615109801292419,356.394073486328,0.0,0.389448165893555,-0.951752066612244,42.8522758483887,225.645919799805,-0.0951104089617729
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.875751435756683,1.19391667842865,414.352508544922,0.286376029253006,355.565612792969,0.0377215407788754,27.8143978118896,645.033508300781,17.8475475311279,27.8825531005859,0.113158650696278,53.5398139953613,8.29431056976318,0.154194787144661,8.44437789916992,0.886841356754303,419.599578857422,2.73570585250854,0.124248571693897,-0.169388756155968,34.6754455566406,58.7868957519531,-0.0315472334623337
+InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,0.595199167728424,3.28219699859619,838.710571289062,0.0711168125271797,268.295288085938,0.0381777808070183,803.786987304688,7770.55615234375,53.7973022460938,68.7759704589844,0.191275104880333,269.530700683594,1.03089094161987,0.0518570058047771,75.8071746826172,0.808724880218506,1139.59521484375,0.273979932069778,0.404800802469254,-2.23225426673889,110.226028442383,570.415283203125,-0.059381440281868
+InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,0.835167706012726,1.62188792228699,780.455078125,0.174398750066757,626.421081542969,0.0230512619018555,143.943084716797,1814.76916503906,21.5411529541016,61.6367645263672,0.066497340798378,62.1410369873047,0.0,0.135615482926369,20.1299724578857,0.933502674102783,872.348083496094,0.204716354608536,0.164832308888435,-0.32010281085968,91.6392364501953,154.033996582031,-0.0219349879771471
+InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,0.800216913223267,1.48713374137878,440.726409912109,0.166080102324486,330.694152832031,0.0323300883173943,60.6012344360352,1023.53729248047,17.8060779571533,37.4453468322754,0.0466971918940544,25.7188854217529,0.908116340637207,0.159015119075775,9.80685234069824,0.953302800655365,525.039794921875,0.0350395031273365,0.199783101677895,-0.371279537677765,44.2586517333984,110.032279968262,-0.026140296831727
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.475945591926575,0.463371425867081,165.315841674805,0.266473144292831,-16.7102127075195,0.0635478347539902,63.2252731323242,338.165374755859,22.0728244781494,8.2048282623291,0.504678666591644,175.296035766602,13.303258895874,0.309746861457825,7.66681671142578,0.495321333408356,172.045852661133,2.84440732002258,0.524054408073425,-0.510209262371063,19.1531715393066,182.026062011719,-0.101189121603966
+InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,0.456125766038895,0.691583216190338,235.815628051758,0.164733573794365,-45.3656768798828,0.0417577102780342,145.369873046875,783.876770019531,21.5886077880859,14.3988628387451,0.0651717185974121,33.6935806274414,1.68357610702515,0.112955518066883,11.161244392395,0.934828281402588,483.303375244141,1.84364306926727,0.543874204158783,-0.824628412723541,32.781135559082,281.181304931641,-0.0671235546469688
+InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,0.720809042453766,1.19526278972626,436.6826171875,0.232919707894325,267.542327880859,0.0470407903194427,102.469055175781,1004.59002685547,28.4983882904053,26.450553894043,0.0950890630483627,57.6071319580078,2.50074982643127,0.127043545246124,17.2649765014648,0.904910922050476,548.215759277344,2.90882968902588,0.279190957546234,-0.462961137294769,47.3514442443848,169.140274047852,-0.0376540571451187
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.71075975894928,0.817683517932892,321.633880615234,0.282865166664124,190.746520996094,0.0390784703195095,59.2293014526367,520.596618652344,17.6838359832764,19.634105682373,0.236413553357124,106.982154846191,11.7129573822021,0.246237322688103,8.00231170654297,0.763586461544037,345.5390625,1.16157484054565,0.28924024105072,-0.332752346992493,32.0658950805664,130.887344360352,-0.0539958514273167
+InChI%3D1S%2FC42H70O35%2Fc43-1-8-29-15%2850%2922%2857%2936%2864-8%2972-30-9%282-44%2966-38%2824%2859%2917%2830%2952%2974-32-11%284-46%2968-40%2826%2861%2919%2832%2954%2976-34-13%286-48%2970-42%2828%2863%2921%2834%2956%2977-35-14%287-49%2969-41%2827%2862%2920%2835%2955%2975-33-12%285-47%2967-39%2825%2860%2918%2833%2953%2973-31-10%283-45%2965-37%2871-29%2923%2858%2916%2831%2951%2Fh8-63H%2C1-7H2,0.676879584789276,8.74632549285889,796.615051269531,0.0304126963019371,416.336730957031,0.0769279077649117,447.546966552734,15207.2734375,90.5359420776367,103.348487854004,0.543552696704865,639.703552246094,0.824545323848724,0.016289658844471,106.551147460938,0.456447303295135,537.189758300781,0.334054291248322,0.323120445013046,-4.17521333694458,148.665512084961,380.278289794922,-0.123698435723782
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,0.505732715129852,1.0335111618042,419.744812011719,0.151633962988853,9.51600646972656,0.0277634970843792,340.479095458984,1696.12719726562,23.0429706573486,29.9205532073975,0.120568804442883,100.06893157959,2.04258584976196,0.132530823349953,19.125057220459,0.879431188106537,729.904724121094,0.325097411870956,0.494267284870148,-1.0100804567337,64.3554458618164,410.228820800781,-0.0586236678063869
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.55810135602951,0.596953213214874,198.627288818359,0.300515115261078,41.3563346862793,0.0758186206221581,55.9724540710449,380.673858642578,26.9837131500244,15.4172420501709,0.479367882013321,170.606185913086,6.35883855819702,0.292862862348557,9.60345554351807,0.520632088184357,185.292053222656,8.12043857574463,0.44189864397049,-0.472661167383194,15.7367582321167,157.270950317383,-0.104013092815876
+InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,0.662174344062805,0.74528169631958,570.654479980469,0.285534173250198,279.520111083984,0.02122463285923,250.896331787109,969.949096679688,18.2911510467529,33.2229347229004,0.0267222430557013,23.0289287567139,1.26041185855865,0.198510691523552,15.7631101608276,0.973277747631073,838.759887695312,2.00486373901367,0.337825626134872,-0.380225002765656,47.7230682373047,291.134338378906,-0.0246988870203495
+InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,0.528777956962585,0.944479763507843,186.604278564453,0.185113176703453,20.3113288879395,0.0800851210951805,58.6843147277832,630.329345703125,28.2618179321289,18.8016567230225,0.752460181713104,265.541107177734,3.56374573707581,0.181984648108482,9.9735164642334,0.247539803385735,87.3561096191406,0.200504556298256,0.471222043037415,-0.841675877571106,19.3543434143066,166.292938232422,-0.135146856307983
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,0.521591365337372,0.517999112606049,299.612548828125,0.362886160612106,24.8050422668457,0.03799894079566,157.854934692383,570.463928222656,21.8273544311523,15.3048982620239,0.187711492180824,107.825241088867,12.6805372238159,0.219309434294701,12.5380697250366,0.812288522720337,466.594818115234,4.5847373008728,0.478408634662628,-0.475113779306412,28.5391025543213,274.807495117188,-0.0431310273706913
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.543928742408752,0.517469644546509,188.704513549805,0.317841172218323,30.4802799224854,0.0508713684976101,54.8925323486328,330.052581787109,17.6487407684326,7.58844900131226,0.100175812840462,34.7538681030273,5.66352319717407,0.152903541922569,6.1228551864624,0.8998242020607,312.174865722656,0.980956435203552,0.456071257591248,-0.433885961771011,20.1315517425537,158.224227905273,-0.06381606310606
+InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,0.406765043735504,0.468313962221146,214.629348754883,0.198216676712036,-98.390754699707,0.0363446176052094,165.164901733398,607.489807128906,19.1772174835205,17.9776554107666,0.070384718477726,37.1384620666504,3.11038708686829,0.262347221374512,10.1188488006592,0.929615259170532,490.511016845703,5.62645769119263,0.593234956264496,-0.68299925327301,36.1203422546387,313.020111083984,-0.0729882791638374
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,,,,,,,,,,47.8105545043945,,,,,,,,,,,55.3830337524414,,
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,0.81037849187851,1.04346430301666,462.885620117188,0.287156075239182,354.574432373047,0.0291327703744173,61.8670082092285,735.48779296875,16.6405448913574,32.2553825378418,0.015805060043931,9.02780055999756,0.588807284832001,0.0722443535923958,9.50502681732178,0.984194934368134,562.169006347656,0.0,0.189621493220329,-0.244161531329155,50.6206169128418,108.311195373535,-0.0147808771580458
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.559222817420959,0.38506206870079,242.685546875,0.389582335948944,51.4017906188965,0.0233711674809456,83.0112762451172,298.816680908203,10.1423692703247,21.6384830474854,0.00651528453454375,2.82743334770203,0.619603931903839,0.156112372875214,4.40147686004639,0.993484735488892,431.141876220703,0.648057103157043,0.440777152776718,-0.303504347801208,32.361515045166,191.283752441406,-0.013533104211092
+InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,0.762168288230896,1.01201212406158,515.424011230469,0.24507962167263,354.587951660156,0.0694313794374466,108.767028808594,897.942626953125,46.953670501709,24.893726348877,0.355695635080338,240.542770385742,8.56395626068115,0.213337615132332,31.7528953552246,0.64430433511734,435.717346191406,16.4106540679932,0.237831696867943,-0.315794497728348,36.9262733459473,160.836090087891,-0.0500348210334778
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,0.440168678760529,0.541979908943176,159.569274902344,0.266094893217087,-43.3799133300781,0.0526090562343597,73.5728302001953,446.369171142578,19.0717544555664,8.11324214935303,0.308783143758774,111.939590454102,5.35012483596802,0.237287178635597,6.91386365890503,0.691216886043549,250.578872680664,2.04468727111816,0.559831321239471,-0.68932056427002,21.7287578582764,202.949188232422,-0.095604658126831
+InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,0.620758533477783,0.921400189399719,393.212066650391,0.247503951191902,152.986083984375,0.0360217019915581,152.16828918457,940.220581054688,22.8175182342529,25.0737266540527,0.0322406627237797,20.4224624633789,0.126875370740891,0.0831072181463242,14.4534845352173,0.967759311199188,613.015625,1.8495329618454,0.379241466522217,-0.562913179397583,44.0042724609375,240.225982666016,-0.0455005578696728
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.532384932041168,0.117625184357166,118.294151306152,0.631549954414368,14.3916358947754,0.030269717797637,23.0867919921875,49.092155456543,6.72583055496216,3.69962096214294,0.0,0.0,49.3531455993652,0.369666755199432,1.49445712566376,1.0,222.196670532227,10.0668544769287,0.467615097761154,-0.103314928710461,7.70037889480591,103.902519226074,-0.0585103444755077
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,0.511662721633911,0.328487187623978,198.143264770508,0.197343394160271,9.03287220001221,0.0321836248040199,73.2336883544922,248.616622924805,12.4632263183594,8.90844917297363,0.0,0.0,7.28928995132446,0.208939373493195,4.82642984390259,1.0,387.253631591797,1.37331008911133,0.488337278366089,-0.313512235879898,24.9715518951416,189.110382080078,-0.04146533831954
+InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,0.585485637187958,0.76643043756485,313.233184814453,0.256106972694397,91.4691772460938,0.0473596975207329,118.643119812012,700.338500976562,25.3373050689697,15.4188632965088,0.120794430375099,64.6246795654297,2.61841535568237,0.168443113565445,13.5553865432739,0.879205584526062,470.372497558594,3.13755011558533,0.41451433300972,-0.542620301246643,29.94313621521,221.764007568359,-0.0453196614980698
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.109324634075165,0.0823870971798897,42.2669868469238,0.16666667163372,-302.085083007812,0.0137311834841967,133.133071899414,291.356292724609,5.30873727798462,2.51999998092651,0.0,0.0,9.4499111175537,0.16666667163372,2.05245900154114,1.0,386.619049072266,1.15311717987061,0.890675365924835,-0.671213388442993,23.6399993896484,344.35205078125,-0.111868895590305
+InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,0.508790075778961,1.76577007770538,394.052734375,0.0964939370751381,13.6156377792358,0.0447104535996914,294.644683837891,2687.888671875,34.6277923583984,35.7324829101562,0.231820896267891,179.542922973633,2.15446162223816,0.101156875491142,26.8188743591309,0.76817911863327,594.946960449219,0.171787366271019,0.491209924221039,-1.70475780963898,49.543514251709,380.437103271484,-0.0932304337620735
+InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.406674265861511,0.953263819217682,473.667633056641,0.13219778239727,-217.399475097656,0.0359614714980125,804.909912109375,2730.19384765625,41.8855781555176,30.2499332427979,0.120082348585129,139.864074707031,1.89371597766876,0.184516087174416,48.785587310791,0.879917681217194,1024.87072753906,6.59196043014526,0.593325734138489,-1.39078378677368,60.5060653686523,691.067138671875,-0.0642747804522514
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.430092662572861,0.172869980335236,150.967178344727,0.324440598487854,-49.0764541625977,0.0286518279463053,70.2174758911133,141.084075927734,10.0571012496948,5.21282815933228,0.0,0.0,23.081485748291,0.180951297283173,3.53015112876892,1.0,351.010803222656,0.956033229827881,0.569907307624817,-0.229066610336304,17.5871715545654,200.04362487793,-0.0586115904152393
+InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,0.358370959758759,0.482332319021225,165.524063110352,0.245290100574493,-130.830993652344,0.0334627963602543,136.880218505859,621.644226074219,15.4557666778564,11.786449432373,0.268435448408127,123.984741210938,1.45998692512512,0.214238375425339,7.13869619369507,0.731564521789551,337.894378662109,2.21664023399353,0.641629040241241,-0.863570034503937,29.4535503387451,296.355072021484,-0.106566160917282
+InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,0.621228933334351,1.28042733669281,446.965209960938,0.161188200116158,174.444915771484,0.0335373803973198,196.074417114258,1482.94592285156,24.12965965271,28.3505191802979,0.120995230972767,87.0543212890625,1.07416701316833,0.141150578856468,17.3609409332275,0.879004776477814,632.431213378906,0.0532679483294487,0.378771066665649,-0.780692636966705,52.3634796142578,272.520294189453,-0.0501359216868877
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.904734671115875,0.506466567516327,272.539764404297,0.58500200510025,243.842300415039,0.0394726358354092,8.64474582672119,168.631317138672,11.8906278610229,13.5516910552979,0.0608139038085938,18.3194122314453,10.716893196106,0.211803749203682,3.58189988136292,0.939186096191406,282.917816162109,3.5938036441803,0.0952653363347054,-0.0533291287720203,20.3283081054688,28.6974678039551,-0.0215153116732836
+InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,0.620847225189209,1.09889054298401,271.903350830078,0.202075392007828,105.851379394531,0.0539351552724838,72.7233352661133,775.174499511719,23.621187210083,15.9924840927124,0.438738971948624,192.148056030273,6.02535724639893,0.165758773684502,10.3450241088867,0.561261057853699,245.807235717773,1.30322241783142,0.379152745008469,-0.671094834804535,29.6115169525146,166.051956176758,-0.101567111909389
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.643931984901428,0.864536881446838,286.868041992188,0.234716936945915,128.241790771484,0.0435264483094215,70.6670989990234,598.116394042969,19.3907852172852,16.6800708770752,0.244037359952927,108.717262268066,2.75400257110596,0.218195930123329,8.63848495483398,0.755962610244751,336.777069091797,1.64001023769379,0.356067985296249,-0.478053450584412,27.4759292602539,158.626266479492,-0.0644770935177803
+InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,0.433001577854156,0.974379241466522,328.175506591797,0.152720645070076,-101.557319641113,0.0339493341743946,325.698089599609,1705.51379394531,25.7304840087891,25.929069519043,0.17582605779171,133.260040283203,3.69691395759583,0.185181498527527,19.5013484954834,0.824173927307129,624.648315429688,2.44013381004333,0.566998422145844,-1.27591109275818,46.8309288024902,429.732818603516,-0.0886059328913689
+InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,0.725191831588745,1.325803399086,584.791320800781,0.20518159866333,363.187286376953,0.0344936810433865,178.700500488281,1474.2607421875,27.8155460357666,36.357795715332,0.0256042834371328,20.6471767425537,1.01674103736877,0.0453237965703011,22.4303283691406,0.97439569234848,785.748229980469,0.0,0.274808198213577,-0.502407252788544,65.0762023925781,221.604064941406,-0.0212217438966036
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,0.295653730630875,0.242277190089226,108.097297668457,0.365066587924957,-149.426681518555,0.0285355728119612,94.15625,299.612976074219,10.4332132339478,5.80882787704468,0.0463188253343105,16.9351482391357,6.18245649337769,0.15909019112587,3.81460452079773,0.9536811709404,348.686126708984,1.01564395427704,0.704346299171448,-0.577185451984406,21.3911724090576,257.523986816406,-0.0901163592934608
+InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.659285306930542,1.93638479709625,517.246032714844,0.113970197737217,249.93635559082,0.0480245724320412,209.719314575195,2304.31616210938,37.6779518127441,37.4797248840332,0.246229663491249,193.180877685547,1.34049141407013,0.0998442396521568,29.5604496002197,0.753770351409912,591.374816894531,0.222937628626823,0.34071472287178,-1.00071215629578,53.0762748718262,267.309661865234,-0.0706503391265869
+InChI%3D1S%2FCClN%2Fc2-1-3,0.328979253768921,0.0874480232596397,72.2061004638672,0.887264966964722,-75.0730667114258,0.0874480232596397,32.325611114502,58.3427429199219,19.1935520172119,1.08000004291534,0.613727569580078,134.704162597656,55.452335357666,1.0,4.21270227432251,0.386272430419922,84.7811126708984,72.2061004638672,0.671020746231079,-0.17836819589138,5.03999996185303,147.279174804688,-0.0787330642342567
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,0.65685248374939,1.08304071426392,377.247314453125,0.175474062561989,180.168838500977,0.0456716157495975,113.18726348877,946.967956542969,26.2303867340088,38.5437278747559,0.224761798977852,129.086502075195,1.97422873973846,0.0865276306867599,15.0647878646851,0.775238215923309,445.239318847656,0.112935937941074,0.343147546052933,-0.565793335437775,48.1962738037109,197.078491210938,-0.056783601641655
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.592797696590424,0.283807337284088,215.955429077148,0.20497927069664,67.6121444702148,0.0349902138113976,54.0412712097168,174.411361694336,12.7468900680542,8.74565601348877,0.0,0.0,9.71460723876953,0.130218967795372,4.64367580413818,1.0,364.298736572266,2.1202027797699,0.407202333211899,-0.194951847195625,19.4143447875977,148.343292236328,-0.0288081839680672
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,0.716909468173981,1.20388507843018,435.745727539062,0.187507718801498,263.680114746094,0.0299017820507288,104.583442687988,1020.67980957031,18.1746425628662,30.2825546264648,0.0735518634319305,44.7056579589844,1.94376254081726,0.164692342281342,11.0467548370361,0.926448166370392,563.105712890625,0.585266768932343,0.283090502023697,-0.475385576486588,48.5154457092285,172.065628051758,-0.0408325530588627
+InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,0.658719897270203,1.26984131336212,467.768157958984,0.178386002779007,225.419357299805,0.0484006293118,172.095993041992,1368.92163085938,34.3701095581055,27.8389339447021,0.183031231164932,129.973571777344,1.51898896694183,0.144389986991882,24.4067974090576,0.81696879863739,580.143371582031,1.89808392524719,0.34128013253212,-0.657899677753448,46.8970680236816,242.34880065918,-0.0457293167710304
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.541542172431946,0.701251447200775,259.149475097656,0.257811635732651,39.7591781616211,0.0362821705639362,104.986991882324,619.668701171875,17.3624629974365,15.6680698394775,0.11281418800354,53.9860763549805,3.92072558403015,0.187083840370178,8.3086290359497,0.88718581199646,424.5537109375,0.953132629394531,0.458457827568054,-0.593664228916168,30.6719303131104,219.39030456543,-0.0607227012515068
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,0.885020911693573,0.705430805683136,332.582885742188,0.492011576890945,289.374755859375,0.0296824350953102,16.2372207641602,299.534790039062,11.1543912887573,21.8641395568848,0.091212660074234,34.2768936157227,11.1394853591919,0.263627767562866,4.19171953201294,0.908787369728088,341.514099121094,3.06762480735779,0.114979118108749,-0.0916473418474197,31.7378597259521,43.2081146240234,-0.0268984399735928
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.569631159305573,0.86154854297638,339.732116699219,0.203916251659393,83.0570449829102,0.0267249532043934,153.082870483398,902.046447753906,15.9389543533325,26.6932773590088,0.0339070744812489,20.2224235534668,0.487813472747803,0.197927236557007,9.50610733032227,0.966092944145203,576.184753417969,0.0872278288006783,0.430368840694427,-0.650918841362,39.7507247924805,256.675079345703,-0.0471018217504025
+InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,0.571105301380157,1.0502256155014,347.852661132812,0.187189534306526,86.6185607910156,0.0375047661364079,159.114227294922,1120.07116699219,22.843656539917,24.336311340332,0.13533191382885,82.4288711547852,6.44511318206787,0.226950168609619,13.9137687683105,0.864668071269989,526.657897949219,1.88424110412598,0.428894728422165,-0.78870964050293,44.9636878967285,261.234100341797,-0.0611391626298428
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,0.463403940200806,0.824975490570068,284.903411865234,0.193226426839828,-44.9989471435547,0.0505886971950531,202.825866699219,1094.5087890625,31.1022243499756,15.6028633117676,0.296382039785385,182.217391967773,5.22772550582886,0.183146074414253,19.121826171875,0.703617930412292,432.58837890625,4.37736988067627,0.536596059799194,-0.955275893211365,37.7391357421875,329.90234375,-0.0787939876317978
+InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.650885701179504,1.05261158943176,445.471313476562,0.175758108496666,206.534713745117,0.0303958561271429,163.53010559082,1106.82373046875,20.803165435791,31.3837604522705,0.0438080467283726,29.9825744628906,0.403767287731171,0.0939654260873795,14.2378511428833,0.956191956996918,654.425354003906,0.916076600551605,0.349114328622818,-0.564587295055389,41.336238861084,238.936614990234,-0.0287260301411152
+InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,0.749185383319855,1.34039747714996,435.252258300781,0.209462150931358,289.537139892578,0.0369969941675663,84.6557235717773,1039.43188476562,21.4940452575684,30.6853466033936,0.108990021049976,63.3196411132812,2.57102036476135,0.156036093831062,12.4873380661011,0.891009986400604,517.647705078125,0.677183210849762,0.250814616680145,-0.4487424492836,44.7106513977051,145.715103149414,-0.0367612577974796
+InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,0.71398138999939,1.07266318798065,407.662109375,0.21660353243351,244.353988647461,0.0466229952871799,93.2440643310547,857.807678222656,26.62034034729,22.9341049194336,0.182543084025383,104.226661682129,3.17067217826843,0.18855020403862,15.1994209289551,0.817456901073456,466.743530273438,0.883517801761627,0.28601861000061,-0.429705381393433,34.2658958435059,163.30810546875,-0.0394474267959595
+InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,0.71599680185318,1.05780160427094,371.963470458984,0.200762391090393,224.422546386719,0.0315686911344528,76.6481475830078,767.507019042969,16.400074005127,34.1209335327148,0.105129458010197,54.6152153015137,1.88105261325836,0.265532582998276,8.51990985870361,0.894870519638062,464.88916015625,0.468087792396545,0.28400319814682,-0.419581562280655,43.1050682067871,147.540908813477,-0.0409987010061741
+InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,0.663467645645142,1.16743183135986,455.728302001953,0.164487555623055,224.568084716797,0.0451651215553284,158.781295776367,1208.64306640625,31.0234050750732,26.0173473358154,0.0746077820658684,51.2472305297852,2.58214974403381,0.081189252436161,21.3096199035645,0.925392210483551,635.641296386719,1.89126443862915,0.336532354354858,-0.592159450054169,54.0226516723633,231.160217285156,-0.0417238026857376
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,0.457053363323212,1.01987838745117,324.808166503906,0.148889571428299,-61.0406532287598,0.0427012033760548,274.206146240234,1585.77478027344,30.3459072113037,22.1642761230469,0.235792860388756,167.567840576172,2.00137710571289,0.187391191720963,21.5655307769775,0.764207124710083,543.089111328125,0.0,0.542946636676788,-1.21154248714447,41.8937225341797,385.848815917969,-0.08688073605299
+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%29,0.560789704322815,0.542756319046021,290.089141845703,0.359549582004547,62.8914527893066,0.0361063256859779,117.5263671875,500.65234375,18.6773262023926,11.9988632202148,0.097672164440155,50.5245246887207,9.90165901184082,0.226403653621674,9.6615343093872,0.902327835559845,466.762298583984,3.05018401145935,0.439210265874863,-0.425086498260498,28.1031360626221,227.197677612305,-0.0615657344460487
+InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,0.631879448890686,1.45452272891998,545.445861816406,0.136350870132446,227.679794311523,0.0371060855686665,274.299468994141,1987.02697753906,32.0304145812988,31.0859336853027,0.0625442266464233,53.9889259338379,0.93194830417633,0.181009367108345,27.6490364074707,0.937455773353577,809.223022460938,0.0,0.368120580911636,-0.847376465797424,54.9480667114258,317.766082763672,-0.0495077632367611
+InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,0.821046710014343,1.19163811206818,443.321899414062,0.259942978620529,346.696563720703,0.0333628915250301,52.1725769042969,783.660278320312,18.0142002105713,27.7837600708008,0.121280997991562,65.4853363037109,8.06913948059082,0.145979359745979,9.72671699523926,0.878718972206116,474.461883544922,1.33049726486206,0.178953289985657,-0.259726464748383,38.7982406616211,96.6253280639648,-0.037346076220274
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.794857382774353,1.25187969207764,545.32421875,0.20419605076313,404.582946777344,0.0229664873331785,96.557746887207,1080.53540039062,15.7565155029297,44.3945541381836,0.0390332415699959,26.7793617248535,1.90740919113159,0.139213547110558,10.810001373291,0.960966765880585,659.2861328125,0.245409294962883,0.205142632126808,-0.323094308376312,52.5774459838867,140.741287231445,-0.0198123771697283
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,0.549506187438965,0.607620418071747,306.972045898438,0.241823896765709,55.3115577697754,0.0244311317801476,140.585739135742,617.7119140625,13.6480255126953,23.9693126678467,0.0318384096026421,17.7859706878662,3.53296446800232,0.236914500594139,7.62423133850098,0.968161582946777,540.846557617188,0.752514779567719,0.450493782758713,-0.498136729001999,39.6106872558594,251.660491943359,-0.0511134788393974
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,0.421083271503448,0.494584888219833,230.941680908203,0.110368110239506,-86.563217163086,0.0280709601938725,174.134475708008,644.179931640625,15.3954219818115,12.2256555557251,0.0103214373812079,5.66075706481934,6.52780151367188,0.17470882833004,8.44356632232666,0.98967856168747,542.785827636719,0.725255131721497,0.578916728496552,-0.67996871471405,38.7343444824219,317.5048828125,-0.0580605082213879
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,0.556257724761963,0.90532636642456,338.500946044922,0.163239359855652,68.4692840576172,0.0275759194046259,164.32307434082,990.405395507812,16.7808456420898,29.985725402832,0.145270109176636,88.401596069336,0.0,0.146517500281334,10.2116918563843,0.854729890823364,520.131042480469,0.294590920209885,0.443742305040359,-0.722204148769379,45.2342758178711,270.031646728516,-0.0588197000324726
+InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,0.590385019779205,1.01037263870239,393.933471679688,0.181485533714294,120.618537902832,0.032751701772213,182.368942260742,1141.9150390625,21.8535194396973,27.494140625,0.0832871794700623,55.5732345581055,1.04920589923859,0.155457153916359,14.5817260742188,0.916712820529938,611.675170898438,0.440002620220184,0.409614980220795,-0.701006531715393,57.0618591308594,273.31494140625,-0.0467922911047935
+InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,0.643908858299255,1.11418879032135,363.221710205078,0.223851352930069,162.354721069336,0.0353983119130135,113.306800842285,976.071838378906,19.9677886962891,30.8233814239502,0.100902646780014,56.918041229248,3.19389128684998,0.121711544692516,11.2636041641235,0.899097383022308,507.170654296875,0.853525280952454,0.356091141700745,-0.616162896156311,51.7786178588867,200.866989135742,-0.0492362007498741
+InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,0.574562609195709,0.589921355247498,330.806884765625,0.260456949472427,85.859489440918,0.024871189147234,141.029525756836,591.144897460938,14.3196935653687,23.1293125152588,0.0501462146639824,28.871898651123,6.29747295379639,0.254628509283066,8.24462509155273,0.949853777885437,546.882385253906,1.10506582260132,0.425437390804291,-0.436809837818146,38.7706871032715,244.947402954102,-0.0410970337688923
+InChI%3D1S%2FC18H16N2O8S2.2Na%2Fc1-10-7-14%2816%2828-2%299-17%2810%2930%2825%2C26%2927%2919-20-18-13-5-4-12%2829%2822%2C23%2924%298-11%2813%293-6-15%2818%2921%3B%3B%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2,0.283982127904892,0.67545747756958,310.351165771484,0.145863935351372,-472.152252197266,0.0173423029482365,855.162414550781,2599.37768554688,18.952615737915,33.7068977355957,0.060984879732132,66.6476058959961,1.7613126039505,0.157883644104004,20.7124519348145,0.93901515007019,1026.20703125,0.190466344356537,0.71601790189743,-1.70306360721588,102.631103515625,782.50341796875,-0.0611205622553825
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,0.70346587896347,0.90458345413208,360.414825439453,0.242256984114647,208.488052368164,0.0360219068825245,77.8384094238281,658.817626953125,18.4555206298828,26.4624843597412,0.05493388697505,28.1449146270752,1.27635264396667,0.23130239546299,9.4555311203003,0.945066094398499,484.196685791016,0.917428314685822,0.29653412103653,-0.38131183385849,35.481517791748,151.926773071289,-0.0367856360971928
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.839733481407166,0.763943433761597,399.770202636719,0.293951064348221,323.472473144531,0.0250381696969271,36.3229141235352,433.100494384766,11.9198703765869,28.1753463745117,0.0412967726588249,19.6600704193115,5.00609254837036,0.28730434179306,5.67466878890991,0.958703219890594,456.407897949219,0.704756021499634,0.160266503691673,-0.145801663398743,38.1646537780762,76.2977523803711,-0.016682730987668
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.180096283555031,0.0611371919512749,53.3258514404297,0.36738058924675,-189.444641113281,0.0280539840459824,71.8834609985352,100.515678405762,8.30668258666992,3.22320699691772,0.0724358111619949,21.4479808807373,30.2728519439697,0.710292398929596,2.45957827568054,0.927564203739166,274.648376464844,15.2343368530273,0.81990373134613,-0.2783322930336,9.83679294586182,242.770492553711,-0.0930726677179337
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.278267949819565,0.215537950396538,133.075088500977,0.294045507907867,-212.076248168945,0.0401933081448078,165.060485839844,370.419769287109,19.2215023040771,6.27962112426758,0.116208732128143,55.5740852355957,5.43870306015015,0.399980425834656,9.19223022460938,0.883791267871857,422.65234375,14.8304586410522,0.721732079982758,-0.559031903743744,22.3803787231445,345.151336669922,-0.0764877200126648
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.681103885173798,1.10627138614655,418.002044677734,0.149421900510788,222.291488647461,0.0279690604656935,120.110046386719,996.812316894531,17.164966583252,36.2257270812988,0.127863422036171,78.4713973999023,5.44686841964722,0.230469509959221,10.5343561172485,0.87213659286499,535.2412109375,0.905994415283203,0.318896114826202,-0.517961621284485,45.9102745056152,195.710571289062,-0.0464666225016117
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.658244013786316,0.745478570461273,236.150665283203,0.317501068115234,113.542785644531,0.0528988987207413,43.986629486084,406.303466796875,18.9779319763184,11.6196556091309,0.247931152582169,88.9474182128906,6.71825790405273,0.260947048664093,6.80849599838257,0.752068877220154,269.811126708984,1.87106657028198,0.341755986213684,-0.387047618627548,21.8203449249268,122.607887268066,-0.0594484694302082
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0962531045079231,0.0346889346837997,21.9671936035156,0.333333343267441,-184.288833618164,0.00997102074325085,47.0724143981934,82.2500228881836,2.27561855316162,2.35320711135864,0.0,0.0,22.9880809783936,0.712559044361115,0.519348978996277,1.0,228.223220825195,0.0,0.903746902942657,-0.325703948736191,8.96679306030273,206.25602722168,-0.108567982912064
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,0.613689184188843,0.94349503517151,341.074798583984,0.196721315383911,126.371856689453,0.038201242685318,119.327110290527,854.461059570312,21.2314014434814,24.4208984375,0.229455798864365,127.526428222656,4.22956228256226,0.160878926515579,11.7999401092529,0.770544171333313,428.251312255859,0.226426407694817,0.386310786008835,-0.593920052051544,39.3591003417969,214.702941894531,-0.0553731359541416
+InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,0.524260401725769,1.10505616664886,345.463226318359,0.133343547582626,31.972936630249,0.04194101318717,206.575546264648,1388.96765136719,27.6371784210205,31.3023128509521,0.269283682107925,177.445434570312,4.02152395248413,0.205865442752838,18.2116165161133,0.730716347694397,481.508117675781,3.17882752418518,0.475739598274231,-1.00278222560883,48.3576889038086,313.490295410156,-0.08077971637249
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.187552720308304,0.186121121048927,70.7905578613281,0.16666667163372,-235.862396240234,0.0108707062900066,115.744163513184,374.562469482422,4.10307741165161,9.07924175262451,0.0,0.0,8.58422756195068,0.108260042965412,1.54867994785309,1.0,377.443511962891,0.0,0.812447309494019,-0.806245863437653,27.6407585144043,306.652954101562,-0.134374305605888
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,0.629846215248108,1.06210076808929,428.789428710938,0.198829129338264,176.794570922852,0.0349677503108978,171.554153442383,1147.99682617188,23.8054962158203,29.9153461456299,0.136935278773308,93.223388671875,3.75985193252563,0.159634932875633,16.2064075469971,0.863064706325531,587.560913085938,3.3033595085144,0.37015375494957,-0.624184966087341,52.8066520690918,251.994873046875,-0.0478738807141781
+InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,0.643063068389893,1.13638842105865,324.143127441406,0.193743988871574,144.225051879883,0.0528781414031982,90.6897125244141,890.751403808594,26.6538181304932,16.1480693817139,0.387483716011047,195.315505981445,4.18786478042603,0.148540437221527,13.435154914856,0.612516283988953,308.745666503906,1.25660574436188,0.35693696141243,-0.630760908126831,25.7939300537109,179.918060302734,-0.082368440926075
+InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,0.652509808540344,0.814257979393005,304.254791259766,0.288807719945908,142.225723266602,0.0477458424866199,75.5515518188477,581.869262695312,22.2631187438965,17.4913120269775,0.248968854546547,116.090171813965,10.0755224227905,0.174523904919624,10.3809337615967,0.751031160354614,350.193725585938,3.8569655418396,0.347490221261978,-0.433628261089325,38.6726875305176,162.029083251953,-0.0632877200841904
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.751281142234802,1.11873686313629,379.100494384766,0.174198925495148,253.595611572266,0.0329122990369797,63.3304443359375,751.41064453125,16.607723236084,24.7177257537842,0.05935949832201,29.9531230926514,1.23133957386017,0.117292188107967,8.38034629821777,0.94064050912857,474.652282714844,0.0,0.24871888756752,-0.370368659496307,35.522274017334,125.504890441895,-0.0347278453409672
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.493027448654175,0.931216955184937,366.150238037109,0.164063066244125,-10.3564481735229,0.0306663326919079,279.615295410156,1402.71044921875,22.7745628356934,28.8009338378906,0.139762163162231,103.795333862305,1.53719651699066,0.141532972455025,16.9136867523193,0.860237836837769,638.861572265625,0.240355134010315,0.506972551345825,-0.957556188106537,60.9950675964355,376.506683349609,-0.0620717331767082
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,0.502722859382629,0.907412588596344,306.171020507812,0.166205540299416,3.31656455993652,0.0204680245369673,184.446075439453,1099.28833007812,12.4655485153198,26.0255184173584,0.0329331159591675,20.0571060180664,3.33360195159912,0.231726557016373,7.59183597564697,0.967066884040833,588.968383789062,0.0,0.497277140617371,-0.89758312702179,43.4944801330566,302.854461669922,-0.0698655843734741
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,0.714888095855713,1.17322909832001,397.645904541016,0.197826385498047,239.056640625,0.0444950349628925,88.2129364013672,912.858032226562,24.7497043609619,27.1864833831787,0.188831359148026,105.034645080566,1.14367580413818,0.14735908806324,13.7666568756104,0.811168670654297,451.200531005859,0.690502464771271,0.285111904144287,-0.467907637357712,41.0995178222656,158.589279174805,-0.0464648604393005
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.642568528652191,0.518788635730743,200.039505004883,0.446386635303497,88.7666702270508,0.0611703544855118,34.6406059265137,251.343307495117,19.0430870056152,6.9924488067627,0.243791356682777,75.8952560424805,15.369514465332,0.269748449325562,5.92834758758545,0.756208658218384,235.417083740234,5.85400772094727,0.357431501150131,-0.288578391075134,17.1295509338379,111.272834777832,-0.0655991286039352
+InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,0.496547013521194,0.685584902763367,232.371597290039,0.22805443406105,-3.23181533813477,0.026949780061841,110.256507873535,646.135375976562,12.6118240356445,19.44407081604,0.21126925945282,98.8687362670898,2.63686084747314,0.200327754020691,5.90201854705811,0.78873074054718,369.106262207031,0.491402953863144,0.503452956676483,-0.695119976997375,34.6139297485352,235.603408813477,-0.0745343193411827
+InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,0.743744611740112,1.32747542858124,433.439666748047,0.209937706589699,284.099060058594,0.0442645289003849,87.0327606201172,1040.177734375,25.7964954376221,28.0657253265381,0.188153937458992,109.652404785156,2.39749383926392,0.198774933815002,15.0336894989014,0.811846077442169,473.127868652344,1.6065593957901,0.25625541806221,-0.457378506660461,42.0502738952637,149.340606689453,-0.0529024787247181
+InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,0.609566390514374,0.934326589107513,316.266540527344,0.233754083514214,113.694557189941,0.0387616567313671,105.102157592773,795.261413574219,20.1110420227051,20.7445182800293,0.191972494125366,99.6027297973633,7.91523313522339,0.142971158027649,10.434383392334,0.808027505874634,419.235809326172,3.57398080825806,0.390433579683304,-0.59844583272934,43.0394821166992,202.571990966797,-0.0673948153853416
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.724915146827698,0.470629304647446,253.651504516602,0.555112063884735,157.397918701172,0.0497392527759075,33.6796188354492,227.165328979492,17.4040184020996,10.9320697784424,0.209964692592621,73.4677124023438,19.4766387939453,0.335458278656006,6.08975410461426,0.790035307407379,276.437377929688,12.8754768371582,0.275084853172302,-0.178590536117554,21.5499305725098,96.2535858154297,-0.0430864319205284
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.823989808559418,1.05060255527496,362.999786376953,0.273766398429871,285.460388183594,0.0342791229486465,34.1591300964355,561.695739746094,15.1012964248657,22.0108985900879,0.166444361209869,73.3252563476562,2.33117032051086,0.204412758350372,6.65271186828613,0.83355563879013,367.213897705078,2.14069247245789,0.176010176539421,-0.224416300654411,26.6231021881104,77.5393753051758,-0.041972491890192
+InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.594366431236267,0.679115533828735,262.798492431641,0.256584703922272,83.4480361938477,0.0354741290211678,79.2996063232422,505.193725585938,15.6848478317261,17.50927734375,0.108835652470589,48.1215667724609,2.93020367622375,0.264469027519226,6.93503856658936,0.891164362430573,394.02734375,1.54699814319611,0.405633568763733,-0.463471740484238,30.0287227630615,179.350433349609,-0.0496462248265743
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.684176981449127,0.766831457614899,315.570678710938,0.269789904356003,169.900039672852,0.0555668883025646,67.189323425293,516.963317871094,25.6297454833984,12.0252771377563,0.121707074344158,56.1363334655762,5.3714747428894,0.110724419355392,11.8214988708496,0.878292918205261,405.105010986328,3.26511812210083,0.315823048353195,-0.353977233171463,33.5147247314453,145.670639038086,-0.0423991680145264
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.938404619693756,0.523074805736542,295.616943359375,0.624312400817871,276.213104248047,0.032163180410862,6.11260509490967,175.595275878906,10.1320686340332,20.131311416626,0.0,0.0,0.0,0.0744587928056717,3.19181180000305,1.0,315.020751953125,1.24197447299957,0.0615953654050827,-0.0343337878584862,24.0886878967285,19.4038181304932,-0.00178827822674066
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.133803933858871,0.0755134448409081,36.7889671325684,0.25,-201.368896484375,0.0109763788059354,65.4807434082031,155.168701171875,3.01792049407959,3.86641407012939,0.0,0.0,15.4901466369629,0.354643374681473,0.829767644405365,1.0,274.946807861328,0.0,0.866196095943451,-0.488845497369766,13.5735864639282,238.157852172852,-0.122211374342442
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.504997789859772,0.974639236927032,370.456939697266,0.160559579730034,7.33260822296143,0.0319063439965248,266.381195068359,1415.80224609375,23.4058971405029,27.0609321594238,0.143853798508644,105.528450012207,1.6141117811203,0.138510793447495,17.1701278686523,0.856146216392517,628.052795410156,0.261358678340912,0.495002180337906,-0.955347776412964,59.2550659179688,363.124328613281,-0.0662282854318619
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,0.69413697719574,1.30113756656647,396.729309082031,0.206901207566261,221.915374755859,0.0412493608891964,99.9137344360352,1071.33959960938,23.5757942199707,28.3665542602539,0.0931425541639328,53.2350006103516,1.65573954582214,0.112210899591446,13.4745864868164,0.906857430934906,518.308288574219,1.06740403175354,0.30586302280426,-0.573330461978912,46.3934478759766,174.813949584961,-0.0434830039739609
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.60480135679245,0.600699067115784,243.853042602539,0.326332598924637,84.5108184814453,0.0399512089788914,64.2460250854492,400.46044921875,16.1081390380859,16.448070526123,0.219807043671608,88.6251525878906,11.3474636077881,0.305621832609177,6.4947247505188,0.780192971229553,314.570098876953,2.36440300941467,0.39519864320755,-0.392518073320389,22.1719303131104,159.342224121094,-0.057599414139986
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,0.738471925258636,1.28060960769653,409.256134033203,0.18721716105938,264.319061279297,0.0440447144210339,80.3231430053711,961.045532226562,24.4092826843262,27.094898223877,0.11457933485508,63.4990882873535,0.378553003072739,0.144377589225769,13.527458190918,0.885420680046082,490.694122314453,0.926257967948914,0.261528044939041,-0.453524798154831,42.071102142334,144.937072753906,-0.0373383350670338
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,0.829042792320251,0.781820893287659,406.547180175781,0.283583015203476,322.712951660156,0.0246280021965504,41.1107559204102,462.449554443359,12.0771150588989,30.3617610931396,0.0529440268874168,25.9627685546875,6.09747219085693,0.276919722557068,5.92239284515381,0.947055995464325,464.418670654297,1.08859395980835,0.170957207679749,-0.161219567060471,39.4982376098633,83.8342437744141,-0.0196484848856926
+InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,0.56752872467041,1.31004774570465,416.486938476562,0.136571735143661,99.1133117675781,0.057589877396822,232.907974243164,1693.99768066406,42.262939453125,32.3935203552246,0.261899322271347,192.197570800781,1.39240801334381,0.187957257032394,31.0151023864746,0.738100707530975,541.662963867188,7.28235483169556,0.43247127532959,-0.99828964471817,48.9844818115234,317.373626708984,-0.0790239572525024
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.250993609428406,0.191259279847145,102.958534240723,0.166287913918495,-204.286758422852,0.0199387352913618,126.033195495605,312.578826904297,8.17894554138184,7.04762077331543,0.0,0.0,7.47765588760376,0.171776577830315,3.35503458976746,1.0,410.203826904297,1.13444972038269,0.749006390571594,-0.570749342441559,20.6723785400391,307.245300292969,-0.0846581906080246
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.497138381004333,0.62584114074707,194.797866821289,0.227560520172119,-2.24257349967957,0.0335590988397598,77.2080001831055,493.280212402344,13.1497411727905,22.6784496307373,0.160918310284615,63.0539588928223,4.38092947006226,0.363705605268478,5.15257215499878,0.839081704616547,328.784362792969,1.20215582847595,0.502861618995667,-0.63304603099823,22.9055519104004,197.040451049805,-0.0760626345872879
+InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,0.454384326934814,1.15913307666779,546.195983886719,0.0881693810224533,-109.665306091309,0.0310436729341745,788.382751464844,3066.4443359375,37.3162689208984,33.4753456115723,0.0494012273848057,59.3831024169922,1.9865540266037,0.163326501846313,44.8562927246094,0.950598776340485,1142.67407226562,2.30624294281006,0.545615673065186,-1.3918639421463,65.7446517944336,655.861267089844,-0.0529073067009449
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,,,,,,,,,,0.0,,,,,,,,,,,14.5200004577637,,
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.475571900606155,0.168579682707787,148.536209106445,0.476484477519989,-15.2593374252319,0.0288671273738146,51.1585464477539,110.714668273926,9.01611995697021,5.21282815933228,0.0,0.0,35.5269050598145,0.231378927826881,2.81602048873901,1.0,312.331756591797,5.05203437805176,0.524428069591522,-0.1858981102705,12.3071718215942,163.795532226562,-0.0767332836985588
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,0.805061638355255,4.92224073410034,1136.42114257812,0.0630761310458183,861.2470703125,0.0401162542402744,388.434448242188,8630.658203125,56.6279106140137,101.242111206055,0.153882399201393,217.219665527344,0.159873962402344,0.0444373227655888,79.9356918334961,0.846117615699768,1194.37561035156,0.141146883368492,0.194938391447067,-1.19187605381012,147.243896484375,275.174102783203,-0.0426617376506329
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,0.414870798587799,0.330272108316422,299.992828369141,0.159170120954514,-123.113731384277,0.0349574126303196,305.948120117188,575.648010253906,25.2776851654053,9.23403453826904,0.0,0.0,8.02791500091553,0.168065756559372,18.2782783508301,1.0,723.099426269531,10.3066110610962,0.585129201412201,-0.465812087059021,23.7659645080566,423.106567382812,-0.0542741864919662
+InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,0.782016932964325,1.17141473293304,524.053039550781,0.198898956179619,377.976043701172,0.0279957074671984,97.8905792236328,1003.81481933594,18.760763168335,37.8150024414062,0.115423269569874,77.3485946655273,7.86221027374268,0.0994701981544495,12.572151184082,0.884576737880707,592.781433105469,2.22728109359741,0.217983052134514,-0.326525628566742,55.6629981994629,146.076995849609,-0.0434421598911285
+InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,0.788537740707397,1.25216400623322,566.297485351562,0.238029047846794,414.433441162109,0.0259886421263218,109.062911987305,1140.40954589844,18.6640434265137,41.9590377807617,0.0902063474059105,64.7827224731445,2.42680931091309,0.180373340845108,13.4037971496582,0.909793674945831,653.378784179688,0.748769760131836,0.211462244391441,-0.335792928934097,58.516960144043,151.864044189453,-0.0302492938935757
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.591454684734344,0.595328211784363,279.988891601562,0.259276390075684,86.587532043457,0.035126268863678,91.554313659668,476.490509033203,16.6284332275391,16.0432777404785,0.0884526446461678,41.8726196289062,6.49782943725586,0.276717275381088,7.87173748016357,0.911547362804413,431.517608642578,2.02765560150146,0.408545285463333,-0.411220878362656,28.3567237854004,193.401351928711,-0.0444252081215382
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.398199617862701,0.118603885173798,109.025276184082,0.5,-55.7449760437012,0.0384985134005547,45.1133575439453,81.5500869750977,10.5407209396362,3.0264139175415,0.0,0.0,44.7027702331543,0.500762104988098,2.88600206375122,1.0,273.795532226562,16.2994823455811,0.601800382137299,-0.179246425628662,7.45358610153198,164.770248413086,-0.089623212814331
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,0.460690885782242,0.733909606933594,262.711730957031,0.17981643974781,-44.8325157165527,0.0298449266701937,175.378952026367,908.453735351562,17.0192489624023,25.7048625946045,0.079915389418602,45.5722274780273,0.824475824832916,0.287738502025604,9.7053279876709,0.920084595680237,524.683776855469,0.190212354063988,0.539309084415436,-0.859153389930725,39.1591377258301,307.544250488281,-0.0751213729381561
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.699641466140747,0.454768091440201,252.602478027344,0.553626418113708,144.15934753418,0.0357591584324837,39.1529121398926,234.680221557617,12.9106864929199,10.9320697784424,0.113947004079819,41.140064239502,13.4804878234863,0.335092812776566,4.66134643554688,0.886053025722504,319.905548095703,5.62642097473145,0.300358533859253,-0.195233523845673,21.5499305725098,108.44312286377,-0.0346034280955791
+InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,0.627037525177002,1.0758490562439,383.426055908203,0.198552131652832,155.363876342773,0.0248513426631689,139.457321166992,1049.17004394531,15.1963024139404,28.8141403198242,0.116196885704994,71.0530242919922,1.28923499584198,0.209912270307541,9.29236030578613,0.883803129196167,540.435180664062,0.785573482513428,0.37296250462532,-0.639916002750397,48.7018585205078,228.062164306641,-0.0544037893414497
+InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,0.287509649991989,0.724617302417755,184.451416015625,0.124273128807545,-272.645782470703,0.0416842736303806,293.250061035156,1616.91003417969,26.742488861084,22.5016555786133,0.188429474830627,120.886665344238,1.84105336666107,0.187083646655083,17.1566066741943,0.811570525169373,520.661926269531,3.27124190330505,0.712490379810333,-1.79570615291595,42.2583427429199,457.097198486328,-0.121062263846397
+InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,0.315555661916733,1.03424251079559,196.179107666016,0.105015479028225,-229.3359375,0.0378588438034058,264.540222167969,2037.61987304688,23.5366230010986,26.3548622131348,0.350267261266708,217.75910949707,1.74957203865051,0.160280674695969,14.6325807571411,0.649732768535614,403.93505859375,0.0,0.68444436788559,-2.24328541755676,47.9651374816895,425.515045166016,-0.11716815084219
+InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,0.881551027297974,2.2481095790863,591.906616210938,0.124129474163055,512.37548828125,0.0510751903057098,53.4001922607422,1712.28381347656,34.2938079833984,45.4814872741699,0.0822902247309685,55.2527618408203,0.0,0.0743748992681503,23.0261573791504,0.917709767818451,616.184936523438,1.98919796943665,0.118448995053768,-0.302065700292587,66.7185134887695,79.531120300293,-0.0245735831558704
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.837227761745453,0.623033463954926,269.493041992188,0.467983245849609,217.098724365234,0.0555623732507229,16.8650722503662,239.536483764648,17.8848266601562,13.3452768325806,0.280010551214218,90.1318588256836,14.7536888122559,0.294441163539886,5.75690031051636,0.719989478588104,231.755523681641,12.2782135009766,0.162772238254547,-0.121128983795643,19.7967224121094,52.3943290710449,-0.0485975705087185
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.516397476196289,0.741928339004517,292.636810302734,0.216799408197403,18.5845413208008,0.0335266590118408,155.30241394043,814.184204101562,18.9991893768311,22.3204498291016,0.0966062918305397,54.7457275390625,3.84035301208496,0.208002269268036,10.7666330337524,0.903393685817719,511.943328857422,0.183335930109024,0.483602523803711,-0.694810569286346,33.5635528564453,274.052276611328,-0.0665375739336014
+InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,0.509291708469391,1.37235713005066,444.060089111328,0.114997953176498,16.203239440918,0.0337609350681305,373.055633544922,2349.5009765625,29.4367294311523,34.1895523071289,0.125156879425049,109.126411437988,1.56873035430908,0.154644533991814,25.6663837432861,0.874843120574951,762.79052734375,1.97938823699951,0.490708261728287,-1.32228136062622,68.8864440917969,427.856872558594,-0.0689224302768707
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.548756897449493,0.520495533943176,196.208358764648,0.23528091609478,34.8661308288574,0.0195015128701925,57.6880111694336,339.136474609375,6.97277736663818,23.884069442749,0.419754892587662,150.083618164062,8.81790161132812,0.185918897390366,2.4931206703186,0.580245077610016,207.466979980469,0.0373812131583691,0.451243072748184,-0.42800372838974,26.2359294891357,161.342239379883,-0.0945532992482185
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,0.587919950485229,0.696318686008453,282.869323730469,0.274749398231506,84.6028671264648,0.0365098007023335,95.3930892944336,569.846008300781,17.5661716461182,16.7744846343994,0.160900294780731,77.4148864746094,9.12342643737793,0.239617377519608,8.45171356201172,0.839099705219269,403.720886230469,1.03991878032684,0.412080049514771,-0.488058000802994,30.4855155944824,198.266464233398,-0.0579661764204502
+InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.525796294212341,0.539851427078247,330.806884765625,0.260456949472427,32.4596786499023,0.0227602329105139,187.70637512207,645.97216796875,14.3196935653687,23.1293125152588,0.0458900257945061,28.871898651123,6.29747295379639,0.254628509283066,9.0092945098877,0.954109966754913,600.2822265625,1.10506582260132,0.474203705787659,-0.486879736185074,38.7706871032715,298.347198486328,-0.0420135967433453
+InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.688242435455322,1.38397610187531,425.782409667969,0.15619558095932,232.913040161133,0.0462352596223354,119.318977355957,1244.03735351562,28.6035251617432,26.1133117675781,0.249333187937737,154.250427246094,0.716171979904175,0.146454155445099,17.6956214904785,0.750666797161102,464.4013671875,2.17853665351868,0.311757564544678,-0.626908481121063,40.1206893920898,192.869369506836,-0.0602340847253799
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.356682956218719,0.365972280502319,154.082489013672,0.112718388438225,-123.822273254395,0.0290241092443466,120.051315307617,443.237762451172,12.5380449295044,12.3072423934937,0.0,0.0,0.454816788434982,0.106836728751659,5.41627550125122,1.0,431.987243652344,5.38383483886719,0.643317043781281,-0.66007137298584,20.6927585601807,277.904754638672,-0.0728861913084984
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,0.667501389980316,0.794633686542511,275.773254394531,0.253031075000763,138.403915405273,0.0427088923752308,56.7531280517578,491.829742431641,17.6448631286621,18.4716911315918,0.0722155347466469,29.8353118896484,2.13883304595947,0.108870349824429,7.28984498977661,0.927784442901611,383.307281494141,0.99227523803711,0.332498610019684,-0.395826309919357,32.4683074951172,137.369338989258,-0.0442600697278976
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.679956614971161,1.01094925403595,330.872711181641,0.217999920248985,175.136856079102,0.041627548635006,75.7823944091797,723.482238769531,20.2563209533691,22.6656913757324,0.258752793073654,125.911315917969,4.89221143722534,0.204176470637321,9.8568992614746,0.741247236728668,360.697235107422,1.38053095340729,0.320043385028839,-0.475835651159286,29.5943088531494,155.73583984375,-0.0617085322737694
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,0.640761971473694,1.57876193523407,368.766448974609,0.132010400295258,162.020538330078,0.0571613237261772,118.984840393066,1417.99462890625,32.8970489501953,28.9768981933594,0.213826701045036,123.059913635254,2.67676830291748,0.115948215126991,18.9326591491699,0.786173284053802,452.452453613281,0.74386864900589,0.359237998723984,-0.885120034217834,43.8631019592285,206.74592590332,-0.0593604035675526
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.625850081443787,0.191836297512054,182.927322387695,1.0,73.568473815918,0.0643544048070908,31.964075088501,89.5918960571289,18.8099021911621,3.14441394805908,0.374149918556213,109.358840942383,109.358840942383,0.347584366798401,5.49787378311157,0.625850081443787,182.927322387695,27.5353393554688,0.374149918556213,-0.114684872329235,3.89558601379395,109.358840942383,-0.114684872329235
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.773929595947266,0.83983188867569,456.282379150391,0.296367108821869,322.9990234375,0.0212705805897713,78.5792999267578,639.768920898438,12.5404052734375,35.4093475341797,0.0207076538354158,12.2085237503052,0.708976686000824,0.202039510011673,7.39339351654053,0.979292333126068,577.357238769531,0.222600340843201,0.226070389151573,-0.245320931077003,43.7766532897949,133.283355712891,-0.0206812396645546
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,0.609651744365692,1.01748549938202,530.149597167969,0.161645844578743,190.705062866211,0.0291511211544275,295.178955078125,1451.3193359375,25.3496437072754,31.6229686737061,0.14446759223938,125.62816619873,4.51142024993896,0.174224615097046,22.0439014434814,0.85553240776062,743.965942382812,4.32303285598755,0.390348225831985,-0.651476263999939,54.6950302124023,339.444519042969,-0.0593580491840839
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,0.818531453609467,1.45430195331573,632.513916015625,0.18924942612648,492.285491943359,0.0305221155285835,108.360412597656,1372.94738769531,23.585729598999,46.012622833252,0.0586066022515297,45.2877998352051,0.803051710128784,0.200254559516907,18.2256908416748,0.941393375396729,727.454467773438,1.39179968833923,0.181468516588211,-0.32241889834404,64.0433731079102,140.228393554688,-0.0198891814798117
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_joelib.csv b/cv/data/csv/LOAEL_joelib.csv
index ba0a345..8e7cc5a 100644
--- a/cv/data/csv/LOAEL_joelib.csv
+++ b/cv/data/csv/LOAEL_joelib.csv
@@ -1,440 +1,445 @@
-SMILES,HBA1,RotatableBonds,LogP,HBA2,HydrophobicGroups,NumberOfHal,MolarRefractivity,AromaticBonds,ZagrebIndex1,FractionRotatableBonds,KierShape1,NumberOfAtoms,KierShape2,NumberOfBonds,KierShape3,GraphShapeCoefficient,MolecularWeight,PolarSurfaceArea,TopologicalDiameter,HeavyBonds
-InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,3.0,3.0,3.6642,4.0,0.0,3.0,81.446,11.0,108.0,0.136363636363636,14.9173553719008,20.0,6.01171875,22.0,3.12244897959184,8.0,364.972992897034,39.94,9.0,22.0
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,2.0,0.0,2.1044,2.0,0.0,0.0,54.6724,0.0,70.0,0.0,10.5155555555556,14.0,4.68,15.0,2.75,8.0,172.14599609375,6.48,9.0,15.0
-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,1.0,3.0,5.5995,1.0,0.0,5.0,86.1928,12.0,106.0,0.142857142857143,16.3718820861678,20.0,6.01171875,21.0,3.27662105889352,9.0,361.417990684509,20.23,10.0,21.0
-InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,11.0,10.0,4.1805,11.0,0.0,0.0,119.8474,12.0,146.0,0.3125,27.24609375,31.0,15.0089232599643,32.0,10.2083333333333,13.0,424.308992385864,163.12,14.0,32.0
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,4.0,3.0,3.4588,4.0,0.0,4.0,72.5092,0.0,96.0,0.157894736842105,14.409972299169,18.0,5.17479191438763,19.0,2.65927977839335,7.0,339.993993759155,62.68,8.0,19.0
-InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,3.0,2.0,0.2324,3.0,0.0,1.0,50.1564,6.0,58.0,0.153846153846154,11.0769230769231,13.0,5.671875,13.0,3.7037037037037,7.0,189.56499671936,69.19,8.0,13.0
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,2.0,3.0,1.1221,3.0,0.0,2.0,47.6505,6.0,60.0,0.230769230769231,11.0769230769231,13.0,5.0242214532872,13.0,3.7037037037037,7.0,214.99099445343,49.36,8.0,13.0
-InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,4.0,5.0,4.2861,5.0,0.0,3.0,76.5085,11.0,134.0,0.192307692307692,18.7810650887574,24.0,6.622248661511,26.0,3.75887573964497,9.0,347.228992462158,85.62,10.0,26.0
-InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,5.0,7.0,6.3872,1.0,0.0,5.0,97.222,12.0,144.0,0.241379310344828,24.2711058263971,28.0,9.87128177393186,29.0,5.79561042524005,10.0,409.637989044189,94.88,11.0,29.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,1.0,2.0,2.7283,1.0,0.0,0.0,47.702,6.0,48.0,0.181818181818182,9.09090909090909,11.0,4.79289940828402,11.0,2.84444444444444,7.0,136.108996391296,9.23,8.0,11.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,4.0,16.0,6.43300000000001,4.0,12.0,0.0,113.619,6.0,124.0,0.571428571428571,26.0357142857143,28.0,15.7889273356401,28.0,10.0535395597858,16.0,352.259990692139,52.6,17.0,28.0
-InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,2.0,5.0,5.45548,3.0,0.0,5.0,83.921,11.0,118.0,0.208333333333333,19.3263888888889,23.0,7.92,24.0,4.15879017013232,9.0,396.528990745544,37.95,10.0,24.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,2.0,1.0,1.5911,2.0,0.0,3.0,27.4046,0.0,30.0,0.166666666666667,7.0,7.0,1.85185185185185,6.0,2.66666666666667,2.0,162.378995895386,40.46,3.0,6.0
-InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,9.0,7.0,2.0237,9.0,0.0,1.0,93.1855,12.0,128.0,0.259259259259259,22.2908093278464,26.0,10.518626734843,27.0,6.84297520661157,13.0,385.703993797302,147.5,14.0,27.0
-InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,3.0,6.0,3.2229,3.0,0.0,1.0,88.3976,12.0,120.0,0.230769230769231,18.7810650887574,24.0,9.62975778546713,26.0,5.76190476190476,15.0,305.226992607117,37.64,16.0,26.0
-InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,6.0,7.0,4.4449,4.0,0.0,0.0,73.655,6.0,84.0,0.388888888888889,16.0555555555556,18.0,7.55555555555556,18.0,5.26748971193416,9.0,277.152997016907,115.41,10.0,18.0
-InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,2.0,6.0,5.5518,2.0,3.0,8.0,81.559,6.0,146.0,0.214285714285714,23.280612244898,27.0,8.02469135802469,28.0,4.30221200804367,12.0,404.623987197876,26.3,13.0,28.0
-InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,2.0,1.0,1.0113,4.0,0.0,1.0,66.215,11.0,106.0,0.0476190476190476,13.9591836734694,19.0,5.080078125,21.0,2.27555555555556,6.0,249.155993461609,62.13,7.0,21.0
-InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,5.0,3.0,-0.499399999999999,6.0,2.0,0.0,61.8141,6.0,100.0,0.15,15.39,19.0,5.78,20.0,2.88,7.0,246.160994529724,94.48,8.0,20.0
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,2.0,0.0,2.2524,4.0,0.0,0.0,53.107,14.0,74.0,0.0,8.32,13.0,3.0,15.0,1.171875,5.0,182.18699836731,58.43,6.0,15.0
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,4.0,2.0,0.9366,3.0,0.0,0.0,21.6245,0.0,20.0,0.4,6.0,6.0,3.2,5.0,3.0,3.0,102.992999076843,69.67,4.0,5.0
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,3.0,5.0,3.7924,3.0,0.0,2.0,82.5358,12.0,106.0,0.227272727272727,17.3553719008264,21.0,7.51300728407908,22.0,3.85484830458061,9.0,311.078991889954,46.53,10.0,22.0
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.0,1.0,3.0592,1.0,0.0,0.0,53.5428,12.0,64.0,0.0714285714285714,9.55102040816327,13.0,4.48148148148148,14.0,2.26843100189036,6.0,160.130995750427,20.23,7.0,14.0
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,3.0,2.0,2.5344,3.0,0.0,0.0,57.2688,6.0,66.0,0.142857142857143,12.0714285714286,14.0,5.18559556786704,14.0,3.27272727272727,7.0,178.125995635986,41.82,8.0,14.0
-InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,5.0,3.0,1.8156,6.0,0.0,0.0,62.9998,5.0,74.0,0.2,13.0666666666667,15.0,4.88842975206612,15.0,3.2256,7.0,212.192997932434,89.85,8.0,15.0
-InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,4.0,3.0,2.9479,4.0,0.0,0.0,64.3128,6.0,70.0,0.2,13.0666666666667,15.0,5.915,15.0,3.5,8.0,210.19299697876,67.12,9.0,15.0
-InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,5.0,6.0,4.7809,5.0,0.0,0.0,108.7353,12.0,138.0,0.214285714285714,23.280612244898,27.0,9.66686496133254,28.0,5.9904,11.0,340.252991676331,62.13,12.0,28.0
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,3.0,0.0,0.5566,3.0,0.0,0.0,36.9316,6.0,42.0,0.0,7.11111111111111,9.0,2.72222222222222,9.0,1.70414201183432,4.0,116.078997612,72.27,5.0,9.0
-InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,4.0,5.0,3.1243,5.0,3.0,1.0,75.601,11.0,102.0,0.238095238095238,16.3718820861678,20.0,6.84,21.0,4.49632653061224,8.0,277.625993728638,57.01,9.0,21.0
-InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,2.0,3.0,3.5794,2.0,0.0,5.0,64.4482,6.0,100.0,0.15,15.39,19.0,5.78,20.0,3.19113573407202,8.0,302.037991523743,20.31,9.0,20.0
-InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,6.0,3.0,1.5987,6.0,0.0,0.0,55.1572,6.0,72.0,0.2,13.0666666666667,15.0,5.36507936507936,15.0,3.8109640831758,8.0,220.16499710083,110.36,9.0,15.0
-InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,5.0,3.0,3.94878,6.0,0.0,3.0,98.2218,18.0,136.0,0.107142857142857,20.7270408163265,26.0,9.0,28.0,4.54320987654321,12.0,398.571990966797,91.8,13.0,28.0
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,4.0,1.0,0.36,4.0,0.0,0.0,31.4895,6.0,40.0,0.111111111111111,7.11111111111111,9.0,3.2396694214876,9.0,2.0,4.0,118.074997901917,69.86,5.0,9.0
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,6.0,5.0,1.894,6.0,0.0,0.0,52.4543,0.0,60.0,0.384615384615385,14.0,14.0,6.47750865051903,13.0,5.48096885813149,7.0,209.052996635437,87.16,8.0,13.0
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,1.0,1.0,-0.6876,2.0,0.0,0.0,20.5075,0.0,22.0,0.2,6.0,6.0,2.22222222222222,5.0,3.0,2.0,80.0419979095459,40.13,3.0,5.0
-InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,6.0,5.0,4.6379,6.0,0.0,0.0,101.4819,18.0,150.0,0.161290322580645,21.2403746097815,28.0,9.42768595041322,31.0,4.85492674518816,15.0,356.251991271973,67.87,16.0,31.0
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,7.0,10.0,5.6909,5.0,0.0,4.0,103.3025,12.0,156.0,0.3125,27.24609375,31.0,11.9234404536862,32.0,7.77520661157025,14.0,446.655987739563,107.65,15.0,32.0
-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%2C1-4H3,8.0,11.0,2.7724,8.0,0.0,0.0,77.791,0.0,82.0,0.611111111111111,19.0,19.0,9.8336483931947,18.0,7.3728,8.0,311.21199798584,138.26,9.0,18.0
-InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,10.0,9.0,3.4668,10.0,0.0,4.0,112.6074,12.0,196.0,0.230769230769231,28.9940828402367,36.0,11.6230968112611,39.0,6.11248197404262,15.0,510.702986717224,106.97,16.0,39.0
-InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,11.0,7.0,1.7951,11.0,0.0,0.0,94.5943,12.0,136.0,0.25,23.280612244898,27.0,10.15625,28.0,5.9904,12.0,378.26099395752,152.55,13.0,28.0
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,2.0,4.0,2.6668,2.0,0.0,1.0,59.784,6.0,64.0,0.285714285714286,12.0714285714286,14.0,5.77777777777778,14.0,3.27272727272727,6.0,197.579995155334,20.31,7.0,14.0
-InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,2.0,3.0,0.7771,3.0,0.0,1.0,47.3775,6.0,60.0,0.230769230769231,11.0769230769231,13.0,5.0242214532872,13.0,3.7037037037037,7.0,191.548995018005,49.36,8.0,13.0
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,4.0,3.0,0.6152,3.0,0.0,0.0,42.8718,5.0,56.0,0.25,10.0833333333333,12.0,4.296875,12.0,2.25,5.0,162.083996772766,83.87,6.0,12.0
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,1.0,2.0,3.4302,0.0,0.0,0.0,56.1667,12.0,62.0,0.142857142857143,9.55102040816327,13.0,5.0242214532872,14.0,3.0,7.0,158.138996124268,12.03,8.0,14.0
-InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,4.0,5.0,3.2671,4.0,2.0,3.0,72.9938,12.0,114.0,0.217391304347826,18.3402646502836,22.0,7.26643598615917,23.0,4.52111838191553,10.0,297.170991897583,55.24,11.0,23.0
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,7.0,10.0,5.6909,5.0,0.0,4.0,103.3025,12.0,156.0,0.3125,27.24609375,31.0,11.9234404536862,32.0,7.77520661157025,15.0,446.655987739563,107.65,16.0,32.0
-InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,4.0,7.0,3.3171,4.0,0.0,1.0,84.0088,6.0,92.0,0.35,18.05,20.0,9.10650887573964,20.0,5.05785123966942,7.0,275.629993438721,52.9,8.0,20.0
-InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,1.0,5.0,4.424,1.0,1.0,0.0,93.2019,6.0,112.0,0.217391304347826,18.3402646502836,22.0,7.71349862258953,23.0,5.8641975308642,11.0,270.225993156433,13.67,12.0,23.0
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,5.0,3.0,1.09278,5.0,0.0,1.0,60.8114,6.0,76.0,0.1875,14.0625,16.0,6.07438016528926,16.0,4.81663516068053,8.0,227.593996047974,89.75,9.0,16.0
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,5.0,9.0,4.4208,5.0,0.0,0.0,73.22,0.0,56.0,0.692307692307692,14.0,14.0,8.32,13.0,7.04,8.0,255.261001586914,110.96,9.0,13.0
-InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,4.0,7.0,4.4515,4.0,0.0,0.0,105.1247,12.0,132.0,0.259259259259259,22.2908093278464,26.0,9.46745562130178,27.0,6.26086956521739,12.0,324.253992080688,49.41,13.0,27.0
-InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,6.0,5.0,3.8114,6.0,0.0,0.0,84.7056,12.0,106.0,0.217391304347826,18.3402646502836,22.0,9.33333333333333,23.0,6.57439446366782,12.0,284.18599319458,83.64,13.0,23.0
-InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,6.0,14.0,1.932,6.0,10.0,0.0,90.5634,0.0,106.0,0.583333333333333,22.0416666666667,24.0,13.2366230677765,24.0,9.33333333333333,17.0,312.19199180603,96.22,18.0,24.0
-InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,7.0,7.0,3.1779,7.0,0.0,0.0,79.487,6.0,90.0,0.368421052631579,17.0526315789474,19.0,7.69526627218935,19.0,4.79500520291363,8.0,285.179997444153,98.61,9.0,19.0
-InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,5.0,7.0,3.0975,5.0,0.0,0.0,87.515,12.0,110.0,0.291666666666667,19.3263888888889,23.0,10.0957336108221,24.0,5.5,10.0,294.200992584229,57.12,11.0,24.0
-InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,7.0,7.0,2.9844,7.0,0.0,0.0,71.736,6.0,84.0,0.388888888888889,16.0555555555556,18.0,7.55555555555556,18.0,4.89795918367347,8.0,275.160997390747,104.6,9.0,18.0
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,3.0,7.0,-0.1384,3.0,1.0,0.0,55.6025,0.0,50.0,0.583333333333333,13.0,13.0,8.59171597633136,12.0,9.91735537190083,9.0,168.110996246338,46.26,10.0,12.0
-InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,6.0,7.0,0.8933,4.0,0.0,0.0,63.4203,6.0,76.0,0.411764705882353,15.0588235294118,17.0,8.16326530612245,17.0,5.0176,8.0,228.11899471283,107.54,9.0,17.0
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.0,0.0,2.585,3.0,0.0,0.0,46.872,10.0,52.0,0.0,6.69421487603306,10.0,2.56,11.0,1.2409972299169,4.0,162.218000411987,79.93,5.0,11.0
-InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,3.0,0.0,4.5555,3.0,0.0,6.0,77.4985,0.0,116.0,0.0,13.9591836734694,19.0,3.79985390796202,21.0,1.28,6.0,400.88099193573,54.74,7.0,21.0
-InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,10.0,7.0,2.2538,10.0,0.0,0.0,98.06,12.0,146.0,0.233333333333333,22.68,28.0,9.87128177393186,30.0,6.25,13.0,388.275993347168,148.45,14.0,30.0
-InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,8.0,9.0,3.5413,9.0,0.0,0.0,92.0715,10.0,120.0,0.36,20.3136,24.0,9.08734693877551,25.0,5.25,12.0,353.210995674133,126.08,13.0,25.0
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,5.0,4.0,1.6742,5.0,0.0,0.0,53.1588,0.0,50.0,0.363636363636364,12.0,12.0,5.61224489795918,11.0,6.25,7.0,176.15599822998,79.48,8.0,11.0
-InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,6.0,2.0,1.0287,7.0,0.0,0.0,59.7012,5.0,92.0,0.111111111111111,13.4320987654321,17.0,4.59183673469388,18.0,2.56,7.0,240.202997207642,97.8,8.0,18.0
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,2.0,0.0,0.4892,3.0,0.0,1.0,10.9865,0.0,12.0,0.0,4.0,4.0,1.33333333333333,3.0,0.0,1.0,127.90099811554,57.2,2.0,3.0
-InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,5.0,6.0,5.0573,1.0,1.0,0.0,86.1617,6.0,104.0,0.285714285714286,19.047619047619,21.0,7.51300728407908,21.0,5.0,8.0,274.170993804932,103.67,9.0,21.0
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,7.0,6.0,2.172,9.0,0.0,0.0,69.046,5.0,76.0,0.375,14.0625,16.0,6.07438016528926,16.0,3.76923076923077,8.0,291.251001358032,158.02,9.0,16.0
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,3.0,2.0,1.286,3.0,0.0,0.0,43.9584,6.0,50.0,0.181818181818182,9.09090909090909,11.0,4.13265306122449,11.0,2.21453287197232,5.0,142.09299659729,44.48,6.0,11.0
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,3.0,2.0,-1.6681,3.0,0.0,0.0,20.1784,0.0,20.0,0.4,6.0,6.0,3.2,5.0,3.0,3.0,84.0299978256226,60.69,4.0,5.0
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,1.0,4.007,0.0,0.0,1.0,56.888,12.0,64.0,0.0714285714285714,9.55102040816327,13.0,4.48148148148148,14.0,2.47933884297521,6.0,179.584995269775,0.0,7.0,14.0
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,3.0,0.0,0.8867,3.0,0.0,0.0,41.9721,0.0,42.0,0.0,7.11111111111111,9.0,2.72222222222222,9.0,1.70414201183432,4.0,152.203001022339,65.07,5.0,9.0
-InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,5.0,10.0,6.62798000000001,5.0,2.0,2.0,118.057,18.0,164.0,0.285714285714286,27.585306122449,33.0,13.921231326392,35.0,8.56123662306778,17.0,428.28498840332,68.55,18.0,35.0
-InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,3.0,5.0,5.3303,3.0,2.0,1.0,95.4168,12.0,116.0,0.2,17.8112,23.0,8.90909090909091,25.0,5.23497917906008,11.0,307.67499256134,35.83,12.0,25.0
-InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,2.0,7.0,6.66240000000001,2.0,3.0,4.0,107.163,12.0,156.0,0.225806451612903,23.6586888657648,29.0,9.24038026256225,31.0,5.08680462241333,14.0,400.697988510132,26.3,15.0,31.0
-InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,2.0,1.0,1.9051,3.0,0.0,2.0,56.78,11.0,78.0,0.0625,11.484375,15.0,4.47258979206049,16.0,2.24,6.0,237.020994186401,53.02,7.0,16.0
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,4.0,4.0,5.1935,4.0,0.0,3.0,70.629,6.0,78.0,0.25,14.0625,16.0,5.55765595463138,16.0,3.49519890260631,7.0,313.48499584198,69.59,8.0,16.0
-InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,5.0,5.0,4.3952,5.0,0.0,3.0,79.445,6.0,96.0,0.263157894736842,17.0526315789474,19.0,6.18549346016647,19.0,4.79500520291363,7.0,334.159996032715,74.3,8.0,19.0
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,1.0,3.3536,0.0,0.0,0.0,51.878,12.0,58.0,0.0769230769230769,8.59171597633136,12.0,4.296875,13.0,2.25,6.0,144.131996154785,0.0,7.0,13.0
-InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,2.0,2.0,6.2138,2.0,0.0,4.0,78.42,12.0,100.0,0.1,15.39,19.0,5.78,20.0,3.19113573407202,9.0,350.008993148804,42.52,10.0,20.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,2.0,0.0,-0.7827,2.0,0.0,0.0,18.7931,5.0,26.0,0.0,4.16666666666667,6.0,1.63265306122449,6.0,0.979591836734694,2.0,80.0499992370605,68.32,3.0,6.0
-InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,4.0,7.0,3.4406,4.0,0.0,0.0,95.026,12.0,118.0,0.28,20.3136,24.0,9.62975778546713,25.0,5.25,9.0,302.223992347717,46.61,10.0,25.0
-InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,5.0,3.0,4.1851,5.0,0.0,0.0,85.5184,6.0,108.0,0.136363636363636,17.3553719008264,21.0,7.05078125,22.0,4.48753462603878,9.0,282.26299571991,61.21,10.0,22.0
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,6.0,8.0,2.7426,6.0,0.0,1.0,69.1905,0.0,80.0,0.470588235294118,18.0,18.0,8.22684310018904,17.0,5.26748971193416,8.0,280.538994789124,74.88,9.0,17.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,4.0,2.0,2.8578,0.0,0.0,0.0,48.823,6.0,62.0,0.153846153846154,11.0769230769231,13.0,4.48148148148148,13.0,2.72108843537415,5.0,176.086996078491,91.64,6.0,13.0
-InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,4.0,2.0,3.4863,4.0,0.0,2.0,65.8312,6.0,96.0,0.105263157894737,14.409972299169,18.0,5.17479191438763,19.0,2.65927977839335,7.0,277.041993141174,46.61,8.0,19.0
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,4.0,4.0,1.2598,4.0,0.0,0.0,49.121,6.0,64.0,0.285714285714286,12.0714285714286,14.0,5.77777777777778,14.0,2.99432892249527,6.0,184.105995178223,52.6,7.0,14.0
-InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,5.0,5.0,2.9028,5.0,5.0,0.0,86.2782,0.0,132.0,0.192307692307692,18.7810650887574,24.0,6.9575,26.0,3.24107142857143,11.0,306.211992263794,63.68,12.0,26.0
-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%2C1-2H3,4.0,10.0,3.6004,4.0,4.0,0.0,76.823,6.0,88.0,0.5,18.05,20.0,10.6875,20.0,6.54934601664685,12.0,256.171993255615,52.6,13.0,20.0
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,1.0,2.81,0.0,0.0,0.0,40.531,6.0,40.0,0.111111111111111,7.11111111111111,9.0,3.2396694214876,9.0,2.0,4.0,108.098997116089,0.0,5.0,9.0
-InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,7.0,8.0,4.4667,7.0,0.0,1.0,94.5842,6.0,116.0,0.333333333333333,19.3263888888889,23.0,8.39273356401384,24.0,4.15879017013232,9.0,376.71799659729,123.04,10.0,24.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.0,0.0,4.6592,1.0,0.0,5.0,53.1568,6.0,60.0,0.0,10.0833333333333,12.0,3.39506172839506,12.0,1.5625,4.0,265.329993247986,20.23,5.0,12.0
-InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,5.0,11.0,6.3895,5.0,6.0,1.0,104.336,12.0,116.0,0.423076923076923,21.301775147929,25.0,12.3984375,26.0,8.04432132963989,15.0,355.740993499756,77.38,16.0,26.0
-InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,3.0,6.0,3.4755,3.0,0.0,0.0,81.966,11.0,98.0,0.285714285714286,16.3718820861678,20.0,7.85204081632653,21.0,4.02337472607743,9.0,250.191993713379,29.54,10.0,21.0
-InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,5.0,6.0,3.5856,5.0,0.0,1.0,103.2562,12.0,136.0,0.206896551724138,21.7027348394768,27.0,10.6837606837607,29.0,5.75778546712803,11.0,365.686990737915,48.0,12.0,29.0
-InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,3.0,7.0,3.1641,3.0,0.0,1.0,80.101,6.0,88.0,0.368421052631579,17.0526315789474,19.0,8.3232,19.0,4.23140495867769,7.0,261.622993469238,29.54,8.0,19.0
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,4.0,5.0,3.6512,4.0,0.0,4.0,58.7885,0.0,60.0,0.416666666666667,13.0,13.0,4.48148148148148,12.0,4.1522491349481,5.0,373.727994918823,54.57,6.0,12.0
-InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,4.0,7.0,6.31708,4.0,3.0,3.0,107.912,12.0,152.0,0.225806451612903,23.6586888657648,29.0,10.08,31.0,5.43751795461074,14.0,416.149989128113,59.32,15.0,31.0
-InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,6.0,3.0,3.0873,6.0,0.0,2.0,75.8302,6.0,108.0,0.136363636363636,17.3553719008264,21.0,7.05078125,22.0,4.05,9.0,317.066992759705,73.21,10.0,22.0
-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%2C1-5H3,6.0,7.0,4.2353,6.0,0.0,0.0,79.249,6.0,90.0,0.368421052631579,17.0526315789474,19.0,7.69526627218935,19.0,5.47919143876338,8.0,283.183997154236,95.37,9.0,19.0
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,3.0,5.0,4.7952,3.0,0.0,0.0,68.977,6.0,64.0,0.357142857142857,12.0714285714286,14.0,5.77777777777778,14.0,3.96,7.0,231.217000007629,76.43,8.0,14.0
-InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,4.0,2.0,3.2695,4.0,0.0,0.0,67.2758,6.0,78.0,0.117647058823529,12.4567474048443,16.0,6.07438016528926,17.0,3.49519890260631,8.0,222.203996658325,67.12,9.0,17.0
-InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,3.0,4.0,1.198,5.0,0.0,1.0,91.3241,11.0,144.0,0.137931034482759,19.3222354340071,26.0,7.78799351000541,29.0,3.56033324375168,12.0,337.224991798401,69.81,13.0,29.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,2.0,0.0,1.8584,2.0,0.0,0.0,52.5584,0.0,76.0,0.0,9.2421875,14.0,3.86776859504132,16.0,1.64828303850156,6.0,172.14599609375,6.48,7.0,16.0
-InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,3.0,5.0,4.3991,3.0,0.0,2.0,92.5108,12.0,112.0,0.217391304347826,18.3402646502836,22.0,7.71349862258953,23.0,4.30839002267574,9.0,411.991991996765,46.53,10.0,23.0
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,6.0,6.0,1.4807,6.0,0.0,0.0,48.4825,0.0,60.0,0.461538461538462,14.0,14.0,6.47750865051903,13.0,5.48096885813149,7.0,211.044996261597,80.87,8.0,13.0
-InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,5.0,15.0,2.9336,5.0,8.0,0.0,82.7198,0.0,78.0,0.789473684210526,20.0,20.0,15.39,19.0,19.0588235294118,16.0,254.183994293213,88.2,17.0,19.0
-InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,3.0,5.0,3.4492,3.0,3.0,0.0,85.846,0.0,116.0,0.217391304347826,18.3402646502836,22.0,6.85714285714286,23.0,3.44047080126754,11.0,276.205992698669,43.37,12.0,23.0
-InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,5.0,10.0,5.0033,5.0,2.0,3.0,91.712,12.0,132.0,0.357142857142857,23.280612244898,27.0,11.2534626038781,28.0,8.09951325040563,17.0,363.205989837646,57.65,18.0,28.0
-InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,10.0,8.0,2.9201,10.0,0.0,1.0,96.082,12.0,134.0,0.285714285714286,23.280612244898,27.0,10.6837606837607,28.0,6.77953825260299,13.0,399.706993103027,148.45,14.0,28.0
-InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,10.0,6.0,1.1927,10.0,0.0,0.0,88.31,12.0,130.0,0.222222222222222,22.2908093278464,26.0,9.97229916897507,27.0,6.26086956521739,12.0,366.249994277954,164.57,13.0,27.0
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,1.0,3.0,1.4936,1.0,0.0,0.0,62.3268,11.0,68.0,0.2,10.5155555555556,14.0,5.18559556786704,15.0,2.5344,7.0,172.14599609375,39.67,8.0,15.0
-InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,1.0,3.0,4.7381,2.0,0.0,3.0,87.557,18.0,128.0,0.115384615384615,18.7810650887574,24.0,7.70914127423823,26.0,4.41145833333333,10.0,315.20899105072,22.0,11.0,26.0
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,4.0,6.0,5.9812,2.0,0.0,4.0,82.961,12.0,122.0,0.24,20.3136,24.0,8.5895061728395,25.0,5.49702541914548,11.0,350.614990234375,64.28,12.0,25.0
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,3.0,3.0,1.1705,4.0,0.0,3.0,50.4555,6.0,66.0,0.214285714285714,12.0714285714286,14.0,5.18559556786704,14.0,3.59183673469388,7.0,252.439993858337,62.25,8.0,14.0
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,6.0,2.0,-1.4074,6.0,0.0,0.0,35.2562,0.0,58.0,0.166666666666667,10.0833333333333,12.0,3.80622837370242,12.0,1.8595041322314,5.0,168.059995651245,107.22,6.0,12.0
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,2.0,1.0,-0.3677,3.0,0.0,0.0,35.8714,6.0,46.0,0.1,8.1,10.0,3.40828402366864,10.0,1.99111111111111,4.0,130.081996917725,66.15,5.0,10.0
-InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,5.0,8.0,5.1946,1.0,3.0,3.0,84.316,6.0,124.0,0.32,20.3136,24.0,8.13148283418554,25.0,4.80340264650284,8.0,331.164991378784,94.88,9.0,25.0
-InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,4.0,3.0,0.2384,5.0,0.0,3.0,49.8159,6.0,72.0,0.2,13.0666666666667,15.0,5.36507936507936,15.0,3.2256,7.0,249.991993904114,88.27,8.0,15.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,0.0,1.9222,1.0,0.0,1.0,35.8644,6.0,36.0,0.0,6.125,8.0,2.52,8.0,1.8,4.0,121.525997161865,26.02,5.0,8.0
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,0.0,3.853,0.0,0.0,4.0,63.106,0.0,22.0,0.0,6.0,6.0,2.22222222222222,5.0,3.0,2.0,531.637996673584,0.0,3.0,5.0
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,3.0,4.0,1.8637,3.0,0.0,0.0,55.3,6.0,78.0,0.25,11.484375,15.0,4.47258979206049,16.0,1.96875,8.0,192.128994941711,38.83,9.0,16.0
-InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,9.0,1.0,-1.7881,9.0,1.0,0.0,111.3691,6.0,186.0,0.0285714285714286,25.1036734693878,32.0,8.29369797859691,35.0,3.37035123966942,10.0,420.247989654541,182.82,11.0,35.0
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,4.0,2.0,0.6726,3.0,0.0,0.0,21.4513,0.0,20.0,0.4,6.0,6.0,3.2,5.0,5.33333333333333,3.0,102.992999076843,80.67,4.0,5.0
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,3.0,7.0,2.9815,3.0,2.0,0.0,55.683,0.0,46.0,0.636363636363636,12.0,12.0,7.63888888888889,11.0,5.32544378698225,6.0,170.171998023987,45.61,7.0,11.0
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,5.0,6.0,5.1914,1.0,0.0,3.0,81.839,6.0,116.0,0.260869565217391,21.0434782608696,23.0,7.92,23.0,4.98866213151927,7.0,319.153991699219,94.88,8.0,23.0
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,3.0,6.4955,0.0,0.0,5.0,85.037,12.0,98.0,0.15,15.39,19.0,6.18549346016647,20.0,3.98615916955017,9.0,345.418991088867,0.0,10.0,20.0
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,5.0,1.0,2.3642,5.0,0.0,0.0,54.7336,6.0,86.0,0.0588235294117647,12.4567474048443,16.0,4.3491124260355,17.0,2.20415224913495,6.0,228.187996864319,74.86,7.0,17.0
-InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,3.0,7.0,5.76050000000001,3.0,3.0,0.0,102.946,12.0,136.0,0.25,20.7270408163265,26.0,9.0,28.0,5.09342560553633,14.0,324.249991416931,35.53,15.0,28.0
-InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,4.0,2.0,1.7548,4.0,0.0,0.0,52.8265,10.0,70.0,0.133333333333333,10.5155555555556,14.0,4.68,15.0,2.5344,7.0,182.11799621582,70.5,8.0,15.0
-InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,8.0,4.0,2.0595,8.0,0.0,1.0,81.9805,12.0,116.0,0.166666666666667,19.3263888888889,23.0,8.39273356401384,24.0,5.5,11.0,345.682994842529,138.27,12.0,24.0
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,3.0,4.0,1.959,3.0,1.0,0.0,48.6803,6.0,58.0,0.307692307692308,11.0769230769231,13.0,5.671875,13.0,3.7037037037037,8.0,168.106995582581,46.53,9.0,13.0
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,2.2836,0.0,0.0,4.0,21.398,0.0,20.0,0.0,5.0,5.0,1.0,4.0,0.0,1.0,137.36799621582,0.0,2.0,4.0
-InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,3.0,3.0,2.8125,3.0,0.0,3.0,54.8548,6.0,78.0,0.1875,14.0625,16.0,5.55765595463138,16.0,4.42361111111111,7.0,221.116993904114,35.83,8.0,16.0
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,4.0,8.0,4.4174,4.0,2.0,0.0,64.7305,0.0,52.0,0.666666666666667,13.0,13.0,7.40816326530612,12.0,6.12244897959184,7.0,223.194000244141,86.71,8.0,12.0
-InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,3.0,1.0,2.87488,3.0,0.0,2.0,57.1467,11.0,100.0,0.05,13.005,18.0,4.83555555555556,20.0,2.4,7.0,242.139993667603,58.04,8.0,20.0
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,5.0,3.0,2.0803,5.0,0.0,0.0,43.8683,0.0,42.0,0.333333333333333,10.0,10.0,4.0,9.0,3.70247933884298,4.0,173.08899974823,94.0,5.0,9.0
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,4.0,5.0,3.946,3.0,0.0,4.0,76.809,12.0,124.0,0.2,20.3136,24.0,8.13148283418554,25.0,5.25,11.0,354.602990150452,95.18,12.0,25.0
-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%29,3.0,2.0,2.7624,3.0,0.0,0.0,60.5638,11.0,74.0,0.125,11.484375,15.0,5.36507936507936,16.0,2.76543209876543,7.0,190.136995315552,41.82,8.0,16.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,2.34,0.0,0.0,1.0,31.452,6.0,30.0,0.0,5.14285714285714,7.0,2.34375,7.0,1.5,3.0,107.518997192383,0.0,4.0,7.0
-InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,2.0,4.0,4.1724,3.0,19.0,0.0,105.3153,0.0,154.0,0.133333333333333,20.28,27.0,7.35626980534178,30.0,3.33615504566719,13.0,336.260991096497,60.36,14.0,30.0
-InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,6.0,8.0,4.2389,7.0,0.0,1.0,101.241,17.0,136.0,0.275862068965517,21.7027348394768,27.0,10.6837606837607,29.0,5.75778546712803,14.0,369.678991317749,65.82,15.0,29.0
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,4.0,4.0,2.1609,4.0,0.0,3.0,47.9213,0.0,56.0,0.363636363636364,12.0,12.0,3.80622837370242,11.0,2.77777777777778,4.0,249.372995376587,65.57,5.0,11.0
-InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,6.0,6.0,2.7904,7.0,2.0,0.0,81.7026,10.0,102.0,0.272727272727273,17.3553719008264,21.0,8.58501783590963,22.0,4.48753462603878,10.0,272.178994178772,92.23,11.0,22.0
-InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,5.0,8.0,5.0234,1.0,1.0,4.0,82.312,6.0,112.0,0.347826086956522,21.0434782608696,23.0,8.90909090909091,23.0,5.5,8.0,342.595991134644,94.88,9.0,23.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.0,0.0,2.194,1.0,0.0,0.0,45.0654,6.0,48.0,0.0,8.1,10.0,2.93877551020408,10.0,1.75,4.0,122.105997085571,26.02,5.0,10.0
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,2.0143,0.0,0.0,4.0,16.653,0.0,20.0,0.0,5.0,5.0,1.0,4.0,0.0,1.0,120.912996292114,0.0,2.0,4.0
-InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,3.0,3.0,4.0676,3.0,0.0,2.0,87.0368,18.0,116.0,0.125,16.84375,22.0,7.26643598615917,24.0,3.44047080126754,8.0,319.1059923172,46.01,9.0,24.0
-InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,3.0,2.0,2.5779,3.0,2.0,1.0,59.5152,6.0,84.0,0.117647058823529,12.4567474048443,16.0,4.704,17.0,2.65140478668054,7.0,225.589994430542,29.54,8.0,17.0
-InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,3.0,3.0,0.948800000000001,5.0,0.0,1.0,89.1661,11.0,154.0,0.1,18.0555555555556,26.0,6.51878678134903,30.0,2.78260869565217,11.0,337.224991798401,69.81,12.0,30.0
-InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,2.0,2.0,3.4368,2.0,0.0,0.0,74.6884,12.0,100.0,0.0952380952380952,13.9591836734694,19.0,6.18549346016647,21.0,2.88,9.0,232.200994491577,6.48,10.0,21.0
-InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,5.0,4.0,1.3702,5.0,1.0,0.0,52.0099,6.0,70.0,0.266666666666667,13.0666666666667,15.0,5.915,15.0,3.5,8.0,200.104994773865,86.99,9.0,15.0
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,6.0,5.0,3.6647,4.0,0.0,0.0,64.421,6.0,76.0,0.3125,14.0625,16.0,6.07438016528926,16.0,4.0768,8.0,253.130997657776,115.41,9.0,16.0
-InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,5.0,7.0,4.4864,5.0,0.0,4.0,82.871,12.0,126.0,0.269230769230769,21.301775147929,25.0,9.27392257121987,26.0,6.2823147647377,14.0,362.62598991394,57.65,15.0,26.0
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,4.0,4.0,3.8734,4.0,0.0,4.0,69.161,6.0,88.0,0.222222222222222,16.0555555555556,18.0,6.43786982248521,18.0,2.96296296296296,8.0,325.917991638184,52.6,9.0,18.0
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,2.0,2.0,-0.3325,2.0,0.0,0.0,42.9557,6.0,50.0,0.181818181818182,9.09090909090909,11.0,4.13265306122449,11.0,2.5,6.0,142.09299659729,68.1,7.0,11.0
-InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,2.0,4.0,3.1312,2.0,0.0,0.0,67.113,12.0,88.0,0.210526315789474,12.0554016620499,17.0,5.76,19.0,2.87970615243343,8.0,212.162994384766,21.76,9.0,19.0
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,3.0,1.0,2.0086,1.0,0.0,0.0,44.4134,6.0,52.0,0.0909090909090909,9.09090909090909,11.0,3.6,11.0,2.21453287197232,5.0,144.088996887207,71.84,6.0,11.0
-InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,5.0,7.0,4.8867,7.0,0.0,1.0,90.838,10.0,106.0,0.318181818181818,17.3553719008264,21.0,7.51300728407908,22.0,4.2603550295858,10.0,352.695997238159,120.8,11.0,22.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,3.0,2.0,1.1788,3.0,0.0,0.0,39.4463,6.0,50.0,0.181818181818182,9.09090909090909,11.0,4.13265306122449,11.0,2.5,6.0,144.08499622345,46.53,7.0,11.0
-InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,6.0,9.0,4.5402,6.0,0.0,0.0,92.0302,6.0,104.0,0.409090909090909,20.0454545454545,22.0,9.33333333333333,22.0,6.97887970615243,9.0,321.208995819092,98.69,10.0,22.0
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,6.0,4.0,1.2198,6.0,0.0,0.0,65.544,6.0,82.0,0.235294117647059,15.0588235294118,17.0,6.25,17.0,4.0,7.0,220.146995544434,58.56,8.0,17.0
-InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,6.0,20.0,4.27260000000001,6.0,16.0,0.0,118.2654,0.0,130.0,0.666666666666667,28.0333333333333,30.0,18.56,30.0,13.9171597633136,23.0,384.257989883423,96.22,24.0,30.0
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,3.0,1.0,1.1599,2.0,0.0,0.0,36.767,5.0,48.0,0.1,8.1,10.0,2.93877551020408,10.0,1.55017301038062,4.0,134.073997497559,63.64,5.0,10.0
-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%29,3.0,2.0,1.9908,4.0,1.0,1.0,57.6008,6.0,68.0,0.142857142857143,12.0714285714286,14.0,4.68,14.0,2.34319526627219,6.0,248.014995574951,55.12,7.0,14.0
-InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,4.0,8.0,7.46098,4.0,3.0,4.0,130.392,12.0,160.0,0.25,24.638671875,30.0,9.86805555555556,32.0,5.50676378772112,14.0,645.861989021301,59.32,15.0,32.0
-InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,6.0,4.0,0.5846,4.0,0.0,1.0,59.2281,6.0,84.0,0.222222222222222,13.4320987654321,17.0,6.25,18.0,4.0,9.0,245.584995269775,86.34,10.0,18.0
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.0,0.0,5.8616,0.0,0.0,11.0,92.452,0.0,164.0,0.0,13.44,21.0,2.22222222222222,25.0,0.473372781065089,5.0,510.092987060547,0.0,6.0,25.0
-InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,6.0,7.0,3.5942,7.0,0.0,0.0,79.75,11.0,98.0,0.333333333333333,16.3718820861678,20.0,7.85204081632653,21.0,4.76470588235294,10.0,297.190997123718,100.3,11.0,21.0
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,2.0,0.0,4.04356,2.0,0.0,4.0,55.912,6.0,68.0,0.0,12.0714285714286,14.0,4.68,14.0,2.02040816326531,5.0,265.913993835449,47.58,6.0,14.0
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,5.0,5.0,2.3119,5.0,3.0,0.0,62.3448,0.0,60.0,0.384615384615385,14.0,14.0,6.47750865051903,13.0,6.1875,7.0,200.177997589111,79.48,8.0,13.0
-InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,3.0,4.0,2.2549,3.0,0.0,2.0,77.7782,17.0,116.0,0.166666666666667,16.84375,22.0,7.26643598615917,24.0,3.92561983471074,9.0,300.278993606567,30.71,10.0,24.0
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.0,0.0,5.6828,0.0,0.0,8.0,81.216,0.0,114.0,0.0,13.005,18.0,3.17896274653031,20.0,0.998959417273673,5.0,403.733989715576,0.0,6.0,20.0
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,4.0,2.0,3.1964,4.0,0.0,3.0,62.6032,6.0,86.0,0.117647058823529,12.4567474048443,16.0,4.3491124260355,17.0,2.48828125,6.0,292.5299949646,62.68,7.0,17.0
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,1.0,0.0,1.5196,1.0,3.0,0.0,28.092,0.0,30.0,0.0,5.14285714285714,7.0,2.34375,7.0,1.5,3.0,88.0649976730347,17.07,4.0,7.0
-InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,3.0,3.0,3.5533,3.0,0.0,2.0,81.9848,18.0,116.0,0.125,16.84375,22.0,7.26643598615917,24.0,3.44047080126754,8.0,302.650992393494,46.01,9.0,24.0
-InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,4.0,8.0,4.6024,5.0,1.0,3.0,91.852,11.0,112.0,0.333333333333333,19.3263888888889,23.0,9.474609375,24.0,5.5,11.0,360.542991638184,47.36,12.0,24.0
-InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,8.0,8.0,4.09318,8.0,0.0,0.0,106.781,18.0,148.0,0.25,24.638671875,30.0,12.8888888888889,32.0,6.99768595041322,13.0,386.257990837097,103.56,14.0,32.0
-InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,3.0,4.0,3.99,4.0,3.0,2.0,86.1128,11.0,108.0,0.181818181818182,17.3553719008264,21.0,7.05078125,22.0,4.48753462603878,8.0,309.090992927551,50.94,9.0,22.0
-InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,3.0,1.0,0.9875,4.0,0.0,3.0,48.6964,6.0,64.0,0.0769230769230769,11.0769230769231,13.0,4.02216066481994,13.0,2.08333333333333,5.0,238.436994552612,79.04,6.0,13.0
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,4.0,2.0,2.8514,4.0,0.0,3.0,62.8682,0.0,86.0,0.117647058823529,12.4567474048443,16.0,4.3491124260355,17.0,2.48828125,6.0,292.5299949646,62.68,7.0,17.0
-InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,2.0,4.0,5.6705,2.0,0.0,0.0,96.5196,12.0,120.0,0.166666666666667,19.3263888888889,23.0,7.48611111111111,24.0,4.15879017013232,9.0,284.228992462158,40.46,10.0,24.0
-InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,10.0,7.0,7.4685,6.0,0.0,0.0,135.6946,23.0,188.0,0.179487179487179,28.9940828402367,36.0,13.3752066115702,39.0,7.15856633514731,15.0,470.291989326477,178.41,16.0,39.0
-InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,3.0,6.0,3.6629,4.0,3.0,2.0,79.9058,11.0,100.0,0.285714285714286,16.3718820861678,20.0,7.31985731272295,21.0,4.25,8.0,297.079993247986,50.94,9.0,21.0
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,1.0,1.0,3.3431,1.0,0.0,1.0,51.8168,6.0,60.0,0.0833333333333333,10.0833333333333,12.0,3.39506172839506,12.0,2.49307479224377,5.0,171.561995506287,20.23,6.0,12.0
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,4.0,6.0,2.04,4.0,0.0,0.0,58.355,6.0,72.0,0.375,14.0625,16.0,7.35,16.0,4.0768,8.0,208.127994537354,52.6,9.0,16.0
-InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,2.0,3.0,1.7755,3.0,0.0,3.0,52.6605,6.0,66.0,0.214285714285714,12.0714285714286,14.0,5.18559556786704,14.0,3.59183673469388,7.0,250.44399356842,49.36,8.0,14.0
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0,2.0,0.9314,0.0,0.0,1.0,33.6194,0.0,28.0,0.333333333333333,7.0,7.0,2.34375,6.0,6.0,3.0,109.5149974823,0.0,4.0,6.0
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,2.0,3.0,0.857199999999999,3.0,0.0,1.0,47.2355,6.0,60.0,0.230769230769231,11.0769230769231,13.0,5.0242214532872,13.0,3.7037037037037,6.0,191.548995018005,49.36,7.0,13.0
-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%29,4.0,2.0,2.3227,4.0,0.0,0.0,61.4688,6.0,84.0,0.117647058823529,12.4567474048443,16.0,4.704,17.0,2.83111111111111,7.0,206.135994911194,51.05,8.0,17.0
-InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,2.0,4.0,2.9067,2.0,0.0,0.0,73.421,12.0,88.0,0.210526315789474,14.409972299169,18.0,6.9632,19.0,3.75,7.0,222.181994438171,20.31,8.0,19.0
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.0,2.0,0.8595,0.0,0.0,0.0,44.6301,6.0,44.0,0.2,8.1,10.0,4.0,10.0,3.11111111111111,5.0,122.105997085571,27.64,6.0,10.0
-InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,2.0,10.0,8.696,2.0,4.0,0.0,143.936,0.0,152.0,0.303030303030303,31.030303030303,33.0,16.6316928069227,33.0,13.0375735626981,21.0,404.338989257812,26.3,22.0,33.0
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,4.0,0.0,1.2099,4.0,0.0,0.0,40.029,6.0,66.0,0.0,8.59171597633136,12.0,2.75,13.0,1.33136094674556,4.0,178.14799785614,75.11,5.0,13.0
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,2.0,2.0,1.3655,3.0,0.0,2.0,48.031,6.0,62.0,0.153846153846154,11.0769230769231,13.0,4.48148148148148,13.0,2.26843100189036,4.0,214.99099445343,49.36,5.0,13.0
-InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,5.0,6.0,3.2731,5.0,4.0,0.0,89.4827,0.0,106.0,0.260869565217391,18.3402646502836,22.0,9.33333333333333,23.0,4.99671268902038,11.0,298.257994651794,80.7,12.0,23.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,4.0,0.0,-0.1122,4.0,0.0,0.0,25.3616,6.0,36.0,0.0,6.125,8.0,2.52,8.0,1.8,4.0,108.055997848511,66.24,5.0,8.0
-InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,2.0,2.0,3.8307,2.0,0.0,0.0,65.5829,6.0,84.0,0.117647058823529,12.4567474048443,16.0,4.704,17.0,2.83111111111111,8.0,198.159995079041,21.26,9.0,17.0
-InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,3.0,3.0,2.9464,4.0,0.0,4.0,69.3927,12.0,104.0,0.142857142857143,16.3718820861678,20.0,6.40582726326743,21.0,3.62130177514793,9.0,294.598992347717,46.92,10.0,21.0
-InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,4.0,5.0,3.6534,5.0,2.0,2.0,83.895,11.0,116.0,0.208333333333333,16.84375,22.0,7.26643598615917,24.0,3.75308641975309,9.0,325.089992523193,49.17,10.0,24.0
-InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,3.0,5.0,4.1809,3.0,0.0,2.0,87.1308,12.0,112.0,0.217391304347826,18.3402646502836,22.0,7.71349862258953,23.0,4.30839002267574,9.0,323.089991569519,46.53,10.0,23.0
-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%2C1-3H3,3.0,7.0,2.9871,3.0,0.0,1.0,75.28,6.0,82.0,0.388888888888889,16.0555555555556,18.0,8.22684310018904,18.0,3.99583766909469,6.0,249.611993789673,29.54,7.0,18.0
-InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,3.0,1.0,3.3479,3.0,3.0,2.0,66.5862,6.0,108.0,0.05,13.005,18.0,3.76470588235294,20.0,1.47635524798155,6.0,273.053993225098,37.38,7.0,20.0
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,0.0,5.2415,0.0,0.0,7.0,76.098,0.0,108.0,0.0,12.0554016620499,17.0,2.93877551020408,19.0,0.900890548692904,5.0,368.280990600586,0.0,6.0,19.0
-InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,2.0,3.0,1.5106,3.0,0.0,2.0,52.2455,6.0,66.0,0.214285714285714,12.0714285714286,14.0,5.18559556786704,14.0,3.59183673469388,7.0,227.001994132996,49.36,8.0,14.0
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,6.0,3.0,-0.1902,6.0,0.0,0.0,39.6968,0.0,30.0,0.428571428571429,8.0,8.0,3.9375,7.0,7.2,4.0,144.184001922607,149.36,5.0,7.0
-InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,17.0,13.0,1.1966,17.0,4.0,0.0,240.8297,0.0,344.0,0.188405797101449,58.5696282293636,66.0,25.0956734847771,69.0,14.5880490700435,24.0,862.517977714539,239.87,25.0,69.0
-InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,5.0,8.0,2.2152,5.0,2.0,0.0,65.384,6.0,80.0,0.444444444444444,16.0555555555556,18.0,8.99173553719008,18.0,5.68047337278106,12.0,234.145994186401,65.49,13.0,18.0
-InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,4.0,1.0,-0.66072,4.0,0.0,0.0,48.7105,6.0,72.0,0.0666666666666667,10.5155555555556,14.0,4.24489795918367,15.0,2.17283950617284,7.0,180.129997253418,117.6,8.0,15.0
-InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,9.0,9.0,5.0378,9.0,12.0,0.0,198.8427,0.0,280.0,0.157894736842105,41.6288088642659,52.0,18.5077660037741,57.0,9.10374554102259,21.0,662.459982872009,103.19,22.0,57.0
-InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,4.0,6.0,5.26898000000001,4.0,6.0,0.0,98.456,12.0,140.0,0.214285714285714,20.7270408163265,26.0,8.16326530612245,28.0,4.07756232686981,12.0,326.245991706848,59.32,13.0,28.0
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,1.0,0.0,2.86508,1.0,0.0,2.0,41.177,6.0,46.0,0.0,8.1,10.0,3.40828402366864,10.0,1.75,4.0,168.989995956421,23.79,5.0,10.0
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0,0.0,5.2702,0.0,1.0,6.0,78.054,0.0,120.0,0.0,11.7959183673469,18.0,2.86127547666009,21.0,0.855424370683894,5.0,356.849990844727,0.0,6.0,21.0
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,3.0,0.0,2.5746,5.0,0.0,0.0,63.805,15.0,84.0,0.0,10.1730103806228,15.0,3.7856,17.0,1.85123966942149,7.0,228.256999015808,99.33,8.0,17.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,2.2986,0.0,0.0,3.0,27.495,0.0,12.0,0.0,4.0,4.0,1.33333333333333,3.0,0.0,1.0,207.271997451782,0.0,2.0,3.0
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,3.0,2.0,0.6209,3.0,0.0,1.0,54.7514,6.0,64.0,0.142857142857143,12.0714285714286,14.0,5.77777777777778,14.0,4.38781163434903,7.0,201.575996398926,69.19,8.0,14.0
-InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,2.0,5.0,5.2059,2.0,0.0,3.0,88.121,12.0,106.0,0.227272727272727,17.3553719008264,21.0,7.51300728407908,22.0,4.48753462603878,11.0,330.532991409302,18.46,12.0,22.0
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,1.0,0.0,4.4814,1.0,1.0,6.0,77.575,0.0,134.0,0.0,11.6370510396975,19.0,2.68698347107438,23.0,0.757396449704142,5.0,372.848990440369,12.53,6.0,23.0
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,2.0,0.9314,0.0,0.0,1.0,33.6194,0.0,28.0,0.333333333333333,7.0,7.0,2.34375,6.0,6.0,3.0,109.5149974823,0.0,4.0,6.0
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,3.0,3.0,2.6734,3.0,2.0,0.0,51.3492,0.0,52.0,0.25,10.0833333333333,12.0,5.61224489795918,12.0,3.515625,6.0,170.171998023987,45.61,7.0,12.0
-InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,5.0,8.0,4.0218,6.0,2.0,0.0,91.9362,11.0,120.0,0.32,20.3136,24.0,9.08734693877551,25.0,4.60117700316885,10.0,308.207992553711,73.59,11.0,25.0
-InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,5.0,9.0,4.0041,5.0,2.0,1.0,96.3467,0.0,104.0,0.391304347826087,21.0434782608696,23.0,11.5362663495838,23.0,7.18367346938776,14.0,333.710993766785,80.7,15.0,23.0
-InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,4.0,7.0,4.7849,4.0,2.0,0.0,95.9615,6.0,118.0,0.28,20.3136,24.0,9.62975778546713,25.0,6.68244575936884,13.0,324.271993637085,63.97,14.0,25.0
-InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,5.0,6.0,5.0817,6.0,0.0,1.0,90.622,11.0,112.0,0.260869565217391,18.3402646502836,22.0,7.71349862258953,23.0,4.30839002267574,10.0,346.642994880676,99.8,11.0,23.0
-InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,5.0,7.0,4.6039,6.0,0.0,1.0,92.258,16.0,128.0,0.259259259259259,19.7530864197531,25.0,9.27392257121987,27.0,5.48960302457467,15.0,345.652991294861,70.79,16.0,27.0
-InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,2.0,3.0,2.8873,1.0,0.0,0.0,85.2199,12.0,106.0,0.136363636363636,14.9173553719008,20.0,6.40582726326743,22.0,3.12244897959184,7.0,264.267995834351,32.98,8.0,22.0
-InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,5.0,8.0,6.6296,5.0,0.0,0.0,134.1029,18.0,174.0,0.222222222222222,26.0740740740741,33.0,11.8231449442522,36.0,5.55555555555556,12.0,412.318989753723,59.59,13.0,36.0
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,5.0,5.0,4.2636,5.0,0.0,0.0,72.117,6.0,76.0,0.3125,14.0625,16.0,6.07438016528926,16.0,3.76923076923077,8.0,263.214999198914,94.89,9.0,16.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,1.0,1.0,1.0921,2.0,0.0,0.0,24.0955,5.0,30.0,0.142857142857143,5.14285714285714,7.0,2.34375,7.0,1.18518518518519,3.0,92.0529975891113,30.21,4.0,7.0
-InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,1.0,0.0,4.4527,1.0,0.0,7.0,75.619,0.0,122.0,0.0,11.7959183673469,18.0,2.72,21.0,0.783673469387755,5.0,384.279990196228,12.53,6.0,21.0
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,1.0,0.0,2.3218,1.0,3.0,0.0,41.779,0.0,50.0,0.0,8.1,10.0,2.56,10.0,2.28571428571429,3.0,124.097996711731,17.07,4.0,10.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,2.0,1.0,1.2774,2.0,0.0,0.0,37.4064,6.0,40.0,0.111111111111111,7.11111111111111,9.0,3.2396694214876,9.0,2.0,5.0,114.082997322083,35.25,6.0,9.0
-InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,7.0,9.0,2.8301,7.0,0.0,0.0,72.0123,0.0,66.0,0.6,16.0,16.0,9.07407407407407,15.0,7.8641975308642,10.0,269.198999404907,128.53,11.0,15.0
-InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,6.0,13.0,7.1504,8.0,0.0,0.0,198.2655,24.0,264.0,0.240740740740741,41.1694101508916,50.0,18.5562130177515,54.0,11.2753019575177,21.0,670.577987670898,142.08,22.0,54.0
-InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,3.0,4.0,-2.3629,4.0,0.0,0.0,39.7369,0.0,48.0,0.4,11.0,11.0,4.13265306122449,10.0,6.4,5.0,169.031997680664,114.88,6.0,10.0
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,1.0,0.0,3.6169,1.0,0.0,6.0,75.941,0.0,146.0,0.0,10.6875,19.0,2.16659725114536,24.0,0.532778355879292,5.0,372.848990440369,12.53,6.0,24.0
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,2.0,0.0,1.9404,2.0,0.0,0.0,43.4078,11.0,56.0,0.0,7.63888888888889,11.0,3.1640625,12.0,1.45124716553288,4.0,138.104996681213,33.12,5.0,12.0
-InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,6.0,11.0,5.2961,6.0,4.0,0.0,107.62,6.0,128.0,0.407407407407407,22.2908093278464,26.0,10.518626734843,27.0,6.84297520661157,12.0,348.297993659973,67.31,13.0,27.0
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,5.0,13.0,3.7177,5.0,3.0,0.0,92.762,6.0,110.0,0.52,20.3136,24.0,12.3688888888889,25.0,7.42439737034332,15.0,308.203991889954,46.15,16.0,25.0
-InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,3.0,6.0,4.002,3.0,3.0,0.0,87.21,0.0,116.0,0.260869565217391,18.3402646502836,22.0,6.85714285714286,23.0,3.44047080126754,11.0,276.205992698669,43.37,12.0,23.0
-InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,4.0,6.0,3.4734,4.0,0.0,6.0,91.0294,0.0,108.0,0.272727272727273,20.0454545454545,22.0,8.203125,22.0,5.8641975308642,10.0,420.85399055481,74.06,11.0,22.0
-InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,7.0,10.0,5.504,7.0,0.0,0.0,101.0857,6.0,110.0,0.434782608695652,21.0434782608696,23.0,9.474609375,23.0,8.08080808080808,11.0,373.331998825073,140.21,12.0,23.0
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,1.9352,0.0,0.0,2.0,20.846,0.0,12.0,0.0,4.0,4.0,1.33333333333333,3.0,0.0,1.0,94.9279975891113,0.0,2.0,3.0
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,0.0,6.223,0.0,0.0,12.0,97.546,0.0,172.0,0.0,14.3520710059172,22.0,2.33333333333333,26.0,0.478710002519526,5.0,545.545986175537,0.0,6.0,26.0
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,4.0,12.0,6.6944,4.0,6.0,0.0,89.7045,0.0,68.0,0.75,17.0,17.0,11.1111111111111,16.0,9.679012345679,9.0,287.306000709534,102.78,10.0,16.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,2.0,3.0,0.7355,2.0,0.0,0.0,26.83,0.0,24.0,0.5,7.0,7.0,4.16666666666667,6.0,3.84,4.0,92.0529975891113,26.3,5.0,6.0
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,2.0,1.0,-1.029,2.0,0.0,0.0,14.1716,0.0,10.0,0.333333333333333,4.0,4.0,3.0,3.0,4.0,2.0,56.019998550415,40.46,3.0,3.0
-InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,5.0,3.0,0.653800000000002,6.0,2.0,0.0,79.3201,11.0,126.0,0.12,17.8112,23.0,6.71883656509695,25.0,3.25443786982249,9.0,294.204993247986,94.48,10.0,25.0
-InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,4.0,2.0,0.513199999999999,6.0,3.0,0.0,70.187,6.0,92.0,0.105263157894737,14.409972299169,18.0,5.96982167352538,19.0,2.96296296296296,8.0,232.157995223999,60.13,9.0,19.0
-InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,3.0,6.0,3.58328,4.0,3.0,1.0,78.29,11.0,98.0,0.285714285714286,16.3718820861678,20.0,7.85204081632653,21.0,4.25,8.0,271.645994186401,54.5,9.0,21.0
-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%29,4.0,4.0,2.3964,4.0,0.0,0.0,58.8218,6.0,68.0,0.266666666666667,13.0666666666667,15.0,6.55401662049861,15.0,4.57142857142857,7.0,194.124995231628,51.05,8.0,15.0
-InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,3.0,2.0,2.7293,3.0,0.0,1.0,71.9028,12.0,106.0,0.0952380952380952,13.9591836734694,19.0,5.080078125,21.0,2.0,6.0,263.614993095398,46.53,7.0,21.0
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,1.0,1.0,-1.0249,2.0,0.0,1.0,16.4135,0.0,16.0,0.25,5.0,5.0,2.25,4.0,4.0,2.0,91.4729976654053,40.13,3.0,4.0
-InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,4.0,3.0,5.1001,4.0,0.0,6.0,81.6256,12.0,122.0,0.12,20.3136,24.0,8.5895061728395,25.0,4.80340264650284,11.0,375.063989639282,65.18,12.0,25.0
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,2.0,2.0,-2.9576,4.0,0.0,0.0,20.527,0.0,30.0,0.285714285714286,8.0,8.0,3.9375,7.0,7.2,4.0,112.03999710083,80.26,5.0,7.0
-InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,4.0,5.0,7.12438,4.0,0.0,4.0,136.591,18.0,156.0,0.15625,24.638671875,30.0,10.7448015122873,32.0,5.88,14.0,648.967988967896,73.12,15.0,32.0
-InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,4.0,6.0,3.9297,5.0,3.0,0.0,97.0268,17.0,130.0,0.222222222222222,19.7530864197531,25.0,8.79224376731302,27.0,5.25848800362155,11.0,314.23899269104,60.17,12.0,27.0
-InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,11.0,7.0,7.6971,13.0,0.0,0.0,147.9572,28.0,230.0,0.152173913043478,33.3657844990548,42.0,13.7786179374081,46.0,7.37240075614367,17.0,588.449990272522,241.29,18.0,46.0
-InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,3.0,2.0,-2.7202,5.0,0.0,0.0,36.262,0.0,70.0,0.142857142857143,9.55102040816327,13.0,3.29251700680272,14.0,1.4268727705113,4.0,176.082995414734,89.49,5.0,14.0
-InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,2.0,6.0,2.0326,2.0,0.0,0.0,91.3689,15.0,114.0,0.25,16.84375,22.0,7.71349862258953,24.0,4.11032990805841,11.0,276.209993362427,61.86,12.0,24.0
-InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,5.0,8.0,3.8082,5.0,0.0,0.0,85.0098,12.0,102.0,0.347826086956522,18.3402646502836,22.0,10.7142857142857,23.0,7.421875,15.0,282.189992904663,60.28,16.0,23.0
-InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,5.0,4.0,1.8371,5.0,2.0,0.0,75.0786,6.0,110.0,0.181818181818182,17.3553719008264,21.0,6.62993572084481,22.0,3.34710743801653,8.0,268.186993598938,67.76,9.0,22.0
-InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,8.0,7.0,2.901,8.0,0.0,3.0,91.3465,12.0,142.0,0.241379310344828,24.2711058263971,28.0,10.3469387755102,29.0,7.98676748582231,13.0,403.256992340088,138.27,14.0,29.0
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,2.0,2.0,3.0106,2.0,0.0,2.0,49.566,6.0,56.0,0.166666666666667,10.0833333333333,12.0,4.296875,12.0,2.25,6.0,198.991994857788,18.46,7.0,12.0
-InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,3.0,3.0,3.1443,3.0,0.0,2.0,65.6238,6.0,70.0,0.1875,14.0625,16.0,8.14404432132964,16.0,6.37,10.0,249.031993865967,41.82,11.0,16.0
-InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,3.0,4.0,3.9816,3.0,0.0,2.0,77.949,12.0,92.0,0.2,15.39,19.0,7.69526627218935,20.0,4.5,9.0,283.072993278503,34.48,10.0,20.0
-InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,2.0,2.0,6.609,2.0,0.0,6.0,89.0796,12.0,110.0,0.0909090909090909,17.3553719008264,21.0,6.62993572084481,22.0,3.34710743801653,7.0,400.858989715576,40.46,8.0,22.0
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,1.0,0.0,0.13978,1.0,0.0,0.0,6.67,0.0,2.0,0.0,2.0,2.0,0.0,1.0,0.0,0.0,26.0179996490479,23.79,1.0,1.0
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,5.0,8.0,4.3783,5.0,0.0,0.0,68.353,0.0,52.0,0.666666666666667,13.0,13.0,7.40816326530612,12.0,6.12244897959184,7.0,243.250001907349,110.96,8.0,12.0
-InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,5.0,7.0,4.9706,1.0,0.0,3.0,81.789,6.0,114.0,0.304347826086957,21.0434782608696,23.0,8.39273356401384,23.0,5.5,8.0,319.153991699219,94.88,9.0,23.0
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,4.0,2.0,1.0626,4.0,0.0,0.0,32.3179,0.0,28.0,0.333333333333333,7.0,7.0,2.34375,6.0,2.66666666666667,3.0,133.068000793457,87.43,4.0,6.0
-InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,3.0,1.0,-1.307,3.0,0.0,0.0,39.7885,6.0,62.0,0.0769230769230769,8.59171597633136,12.0,3.39506172839506,13.0,2.04081632653061,5.0,156.107997894287,107.43,6.0,13.0
-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%2C1-2H3,5.0,8.0,6.0709,5.0,0.0,1.0,87.53,6.0,82.0,0.444444444444444,16.0555555555556,18.0,8.22684310018904,18.0,6.144,10.0,326.746999740601,110.96,11.0,18.0
-InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,4.0,0.0,2.15136,6.0,0.0,0.0,76.972,15.0,108.0,0.0,14.9173553719008,20.0,6.01171875,22.0,2.493435943866,8.0,292.299997329712,138.2,9.0,22.0
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,2.0,0.0,-0.856,4.0,0.0,0.0,2.3652,0.0,20.0,0.0,5.0,5.0,1.0,4.0,0.0,1.0,138.917995452881,86.25,2.0,4.0
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,1.0,0.0,1.3922,1.0,0.0,0.0,28.1068,6.0,30.0,0.0,5.14285714285714,7.0,2.34375,7.0,1.5,3.0,88.0649976730347,20.23,4.0,7.0
-InChI%3D1S%2FCBrN%2Fc2-1-3,1.0,0.0,0.86238,1.0,0.0,1.0,14.54,0.0,6.0,0.0,3.0,3.0,2.0,2.0,0.0,1.0,105.921998977661,23.79,2.0,2.0
-InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,7.0,10.0,5.3024,5.0,0.0,4.0,98.7075,12.0,150.0,0.32258064516129,26.2539021852237,30.0,11.7438016528926,31.0,7.82840236686391,15.0,434.644988059998,107.65,16.0,31.0
-InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,4.0,7.0,4.7202,4.0,0.0,0.0,92.78,18.0,118.0,0.269230769230769,18.7810650887574,24.0,10.2222222222222,26.0,6.68244575936884,15.0,302.223992347717,40.58,16.0,26.0
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,4.0,9.0,4.0005,4.0,2.0,0.0,87.194,12.0,108.0,0.375,19.3263888888889,23.0,10.78,24.0,6.42804967129291,13.0,292.204992294312,52.6,14.0,24.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,1.0,2.249,0.0,0.0,0.0,35.82,6.0,34.0,0.125,6.125,8.0,3.11111111111111,8.0,1.8,4.0,96.0879974365234,0.0,5.0,8.0
-InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,5.0,0.0,3.2908,5.0,3.0,0.0,86.6789,6.0,112.0,0.0,19.3263888888889,23.0,9.474609375,24.0,6.09418282548476,9.0,296.192992210388,86.99,10.0,24.0
-InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,3.0,4.0,4.8718,3.0,0.0,0.0,95.899,12.0,108.0,0.173913043478261,18.3402646502836,22.0,8.74089490114464,23.0,5.8641975308642,13.0,270.22999382019,27.96,14.0,23.0
-InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,4.0,7.0,3.243,6.0,0.0,5.0,88.76,11.0,132.0,0.259259259259259,22.2908093278464,26.0,9.46745562130178,27.0,5.09342560553633,12.0,398.082989692688,66.12,13.0,27.0
-InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,6.0,9.0,5.02680000000001,7.0,0.0,0.0,118.4545,17.0,158.0,0.272727272727273,25.6198347107438,31.0,11.9234404536862,33.0,8.06584362139918,17.0,394.280990600586,74.94,18.0,33.0
-InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,5.0,4.0,4.2536,5.0,0.0,3.0,69.9555,6.0,102.0,0.2,18.05,20.0,6.40582726326743,20.0,4.76470588235294,8.0,297.192994117737,87.14,9.0,20.0
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.0,1.0,0.7806,1.0,1.0,0.0,29.7478,0.0,28.0,0.166666666666667,7.0,7.0,2.34375,6.0,2.66666666666667,3.0,88.0649976730347,20.23,4.0,6.0
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,5.0,2.0,0.3715,6.0,0.0,0.0,56.9234,6.0,70.0,0.142857142857143,12.0714285714286,14.0,4.24489795918367,14.0,2.5344,6.0,200.181998252869,99.1,7.0,14.0
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,6.0,1.0,1.988,7.0,0.0,0.0,76.244,17.0,120.0,0.0416666666666667,16.84375,22.0,6.48148148148148,24.0,3.16534777176177,9.0,292.157992362976,131.36,10.0,24.0
-InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,6.0,3.0,2.7412,2.0,0.0,0.0,58.2805,6.0,78.0,0.1875,14.0625,16.0,5.55765595463138,16.0,3.25,5.0,218.103995323181,135.72,6.0,16.0
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,4.0,8.0,5.1944,4.0,2.0,0.0,73.9205,0.0,64.0,0.571428571428571,15.0,15.0,7.30246913580247,14.0,6.22222222222222,7.0,247.215999603271,86.71,8.0,14.0
-InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,5.0,3.0,4.9457,6.0,0.0,0.0,84.2382,17.0,122.0,0.12,17.8112,23.0,7.48611111111111,25.0,4.34567901234568,11.0,316.252994537354,110.53,12.0,25.0
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,6.0,5.0,2.4738,6.0,0.0,0.0,56.9748,0.0,50.0,0.454545454545455,12.0,12.0,5.61224489795918,11.0,4.59183673469388,6.0,217.167000770569,118.25,7.0,11.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,3.0,0.0,-0.3602,3.0,0.0,0.0,23.9281,0.0,26.0,0.0,4.16666666666667,6.0,1.63265306122449,6.0,0.979591836734694,2.0,96.1140003204346,63.19,3.0,6.0
-InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,5.0,6.0,0.2366,5.0,0.0,0.0,60.9252,6.0,66.0,0.4,13.0666666666667,15.0,7.30246913580247,15.0,6.22222222222222,9.0,190.144996643066,97.78,10.0,15.0
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,4.0,19.0,6.06600000000001,4.0,14.0,0.0,106.998,0.0,106.0,0.76,26.0,26.0,18.3673469387755,25.0,15.7526753864447,18.0,328.237991333008,52.6,19.0,25.0
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,2.0,1.0,5.385,0.0,0.0,5.0,60.314,6.0,70.0,0.0714285714285714,12.0714285714286,14.0,4.24489795918367,14.0,2.02040816326531,5.0,295.33599281311,45.82,6.0,14.0
-InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,5.0,4.0,3.906,5.0,0.0,0.0,83.3915,16.0,108.0,0.173913043478261,15.8790170132325,21.0,7.51300728407908,23.0,4.2603550295858,12.0,286.250995635986,95.8,13.0,23.0
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,1.0,3.0,4.9792,1.0,0.0,5.0,68.999,6.0,88.0,0.176470588235294,12.4567474048443,16.0,4.03292181069959,17.0,2.65140478668054,6.0,313.373991966248,12.53,7.0,17.0
-InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,5.0,7.0,4.2383,5.0,0.0,0.0,81.0922,6.0,90.0,0.368421052631579,17.0526315789474,19.0,7.69526627218935,19.0,5.47919143876338,9.0,281.187996864319,82.67,10.0,19.0
-InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,5.0,10.0,7.39568000000001,5.0,2.0,4.0,126.1067,18.0,178.0,0.27027027027027,29.554419284149,35.0,13.6930473372781,37.0,8.77198286722096,17.0,480.743987083435,71.35,18.0,37.0
-InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,2.0,7.0,5.152,3.0,3.0,0.0,97.944,11.0,132.0,0.259259259259259,19.7530864197531,25.0,8.34714003944773,27.0,4.6464,14.0,312.238991737366,39.44,15.0,27.0
-InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,5.0,4.0,3.7872,5.0,0.0,0.0,84.078,16.0,114.0,0.166666666666667,16.84375,22.0,7.71349862258953,24.0,4.11032990805841,12.0,302.249995231628,106.78,13.0,24.0
-InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,3.0,3.0,2.716,3.0,0.0,1.0,56.8903,6.0,64.0,0.214285714285714,12.0714285714286,14.0,5.77777777777778,14.0,3.96,8.0,201.567995071411,49.66,9.0,14.0
-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%29,3.0,2.0,3.1005,3.0,0.0,2.0,59.8728,6.0,66.0,0.142857142857143,12.0714285714286,14.0,5.18559556786704,14.0,3.59183673469388,7.0,223.017994880676,35.83,8.0,14.0
-InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,3.0,3.0,3.406,2.0,0.0,0.0,68.4687,12.0,90.0,0.157894736842105,12.0554016620499,17.0,5.32544378698225,19.0,2.87970615243343,8.0,210.174995422363,37.81,9.0,19.0
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,3.0,7.0,3.1232,3.0,0.0,1.0,75.256,6.0,82.0,0.388888888888889,16.0555555555556,18.0,8.22684310018904,18.0,4.26666666666667,7.0,249.611993789673,29.54,8.0,18.0
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,4.0,3.0,2.2754,4.0,0.0,0.0,57.4212,6.0,64.0,0.214285714285714,12.0714285714286,14.0,5.77777777777778,14.0,3.96,8.0,180.121995925903,67.84,9.0,14.0
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,1.0,1.0,-0.0699000000000001,2.0,0.0,2.0,25.8045,0.0,30.0,0.166666666666667,7.0,7.0,1.85185185185185,6.0,2.66666666666667,2.0,138.936996459961,40.13,3.0,6.0
-InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,4.0,7.0,5.7283,4.0,0.0,3.0,82.2355,6.0,94.0,0.35,18.05,20.0,8.44444444444444,20.0,5.37890625,9.0,345.46099281311,54.57,10.0,20.0
-InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,10.0,6.0,1.2542,11.0,0.0,0.0,86.187,11.0,126.0,0.230769230769231,21.301775147929,25.0,9.27392257121987,26.0,5.7362962962963,12.0,374.294996261597,192.81,13.0,26.0
-InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,5.0,8.0,-1.5223,6.0,0.0,0.0,75.1344,6.0,96.0,0.380952380952381,19.047619047619,21.0,9.9039780521262,21.0,7.2,10.0,276.162993431091,126.66,11.0,21.0
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,3.0,8.0,1.589,3.0,2.0,0.0,52.8218,0.0,50.0,0.666666666666667,13.0,13.0,8.59171597633136,12.0,9.91735537190083,9.0,168.106995582581,38.69,10.0,12.0
-InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,12.0,3.0,-0.761499999999991,13.0,0.0,0.0,177.9026,0.0,266.0,0.0566037735849057,42.7376290494838,50.0,17.64,53.0,10.8288,18.0,654.389983177185,235.44,19.0,53.0
-InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,3.0,14.0,9.0599,3.0,15.0,0.0,144.035,6.0,168.0,0.4,30.225306122449,34.0,14.0741357767597,35.0,9.43638525564804,20.0,420.337988853455,35.53,21.0,35.0
-InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,6.0,7.0,3.8393,7.0,0.0,1.0,73.808,5.0,86.0,0.388888888888889,16.0555555555556,18.0,6.9632,18.0,4.56599286563615,8.0,296.610997200012,100.3,9.0,18.0
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,3.0,0.0,0.9972,3.0,0.0,0.0,36.188,6.0,58.0,0.0,7.63888888888889,11.0,2.80276816608997,12.0,1.20982986767486,4.0,144.08499622345,43.37,5.0,12.0
-InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,3.0,1.0,2.9973,3.0,0.0,3.0,63.0777,12.0,80.0,0.0588235294117647,12.4567474048443,16.0,5.55765595463138,17.0,3.49519890260631,7.0,270.485994338989,53.93,8.0,17.0
-InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,3.0,4.0,3.3366,4.0,3.0,1.0,81.1028,11.0,102.0,0.19047619047619,16.3718820861678,20.0,6.84,21.0,4.49632653061224,8.0,273.637993812561,50.94,9.0,21.0
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,3.0,2.0,2.5344,3.0,0.0,0.0,57.2688,6.0,66.0,0.142857142857143,12.0714285714286,14.0,5.18559556786704,14.0,3.27272727272727,6.0,178.125995635986,41.82,7.0,14.0
-InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,4.0,8.0,6.67998,4.0,2.0,1.0,116.435,18.0,150.0,0.25,24.638671875,30.0,12.2963764196863,32.0,7.25925925925926,15.0,397.731989860535,59.32,16.0,32.0
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,1.0,2.0,1.2793,3.0,0.0,1.0,24.5665,0.0,28.0,0.333333333333333,7.0,7.0,2.34375,6.0,6.0,3.0,138.445998191833,73.0,4.0,6.0
-InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,5.0,8.0,5.8421,5.0,1.0,0.0,87.737,6.0,82.0,0.444444444444444,16.0555555555556,18.0,8.22684310018904,18.0,5.68047337278106,10.0,303.305000305176,110.96,11.0,18.0
-InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,2.0,4.0,-2.6887,5.0,0.0,0.0,28.4664,0.0,42.0,0.444444444444444,10.0,10.0,4.0,9.0,9.14285714285714,5.0,161.008997917175,129.74,6.0,9.0
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,2.0,1.0,2.3953,2.0,0.0,0.0,48.4716,6.0,60.0,0.0833333333333333,10.0833333333333,12.0,3.39506172839506,12.0,2.49307479224377,4.0,152.107995986938,40.46,5.0,12.0
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,4.0,1.0,1.2824,2.0,0.0,0.0,44.0888,6.0,52.0,0.0909090909090909,9.09090909090909,11.0,3.6,11.0,2.21453287197232,4.0,146.084997177124,97.86,5.0,11.0
-InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,3.0,3.0,4.8419,3.0,0.0,2.0,70.762,12.0,92.0,0.157894736842105,14.409972299169,18.0,5.96982167352538,19.0,3.99583766909469,10.0,295.101994514465,51.75,11.0,19.0
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0.0,1.6866,0.0,0.0,0.0,26.442,6.0,24.0,0.0,4.16666666666667,6.0,2.22222222222222,6.0,1.33333333333333,2.0,72.0659980773926,0.0,3.0,6.0
-InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,2.0,4.0,4.2478,2.0,2.0,0.0,80.666,6.0,112.0,0.181818181818182,14.9173553719008,20.0,5.32525951557093,22.0,2.60302457466919,9.0,248.195993423462,18.46,10.0,22.0
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,6.0,5.0,2.0608,6.0,0.0,0.0,67.752,0.0,50.0,0.454545454545455,12.0,12.0,5.61224489795918,11.0,5.32544378698225,6.0,228.348003387451,121.26,7.0,11.0
-InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,4.0,3.0,2.292,4.0,0.0,0.0,66.8588,6.0,76.0,0.1875,14.0625,16.0,6.07438016528926,16.0,3.76923076923077,8.0,204.143995285034,45.06,9.0,16.0
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,4.0,2.0,0.0637000000000001,3.0,0.0,0.0,44.6934,6.0,62.0,0.153846153846154,11.0769230769231,13.0,4.48148148148148,13.0,2.72108843537415,6.0,176.086996078491,111.97,7.0,13.0
-InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,2.0,6.0,4.1338,3.0,0.0,2.0,77.579,11.0,92.0,0.3,15.39,19.0,7.69526627218935,20.0,4.5,8.0,283.072993278503,27.05,9.0,20.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,1.3687,0.0,0.0,1.0,16.05,0.0,6.0,0.0,3.0,3.0,2.0,2.0,0.0,1.0,59.4749984741211,0.0,2.0,2.0
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,2.0,1.0,3.2712,0.0,0.0,0.0,52.77,11.0,66.0,0.0714285714285714,9.55102040816327,13.0,4.02216066481994,14.0,1.92,5.0,166.114995956421,45.82,6.0,14.0
-InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,5.0,3.0,2.1957,6.0,0.0,0.0,59.6975,11.0,72.0,0.1875,11.484375,15.0,5.915,16.0,3.8109640831758,8.0,212.192997932434,98.64,9.0,16.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0.0,5.607,0.0,0.0,6.0,56.502,6.0,60.0,0.0,10.0833333333333,12.0,3.39506172839506,12.0,1.5625,4.0,284.783992767334,0.0,5.0,12.0
-InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,11.0,10.0,3.0708,11.0,0.0,4.0,93.167,12.0,154.0,0.3125,27.24609375,31.0,12.4592592592593,32.0,8.69822485207101,13.0,456.244990348816,157.68,14.0,32.0
-InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,4.0,8.0,6.54398,4.0,3.0,4.0,108.156,12.0,164.0,0.242424242424242,25.6198347107438,31.0,10.5081216159933,33.0,6.11862643080125,15.0,430.703988075256,59.32,16.0,33.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0,2.9934,0.0,0.0,2.0,36.462,6.0,36.0,0.0,6.125,8.0,2.52,8.0,1.8,4.0,142.971996307373,0.0,5.0,8.0
-InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,2.0,3.0,2.164,3.0,0.0,3.0,57.2555,6.0,72.0,0.2,13.0666666666667,15.0,5.36507936507936,15.0,3.5,7.0,262.454993247986,49.36,8.0,15.0
-InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,6.0,7.0,4.4059,6.0,0.0,1.0,97.787,17.0,132.0,0.25,20.7270408163265,26.0,9.97229916897507,28.0,5.9972838388411,16.0,355.671991348267,70.54,17.0,28.0
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,0.0,0.561,0.0,3.0,0.0,31.8951,0.0,30.0,0.0,5.14285714285714,7.0,2.34375,7.0,1.5,3.0,86.072998046875,27.64,4.0,7.0
-InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,5.0,3.0,1.4617,6.0,0.0,0.0,50.0405,6.0,68.0,0.214285714285714,12.0714285714286,14.0,4.68,14.0,4.38781163434903,7.0,208.153997421265,112.86,8.0,14.0
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,4.0,4.0,1.2598,4.0,0.0,0.0,49.121,6.0,64.0,0.285714285714286,12.0714285714286,14.0,5.77777777777778,14.0,3.27272727272727,8.0,184.105995178223,52.6,9.0,14.0
-InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,7.0,6.0,5.9275,5.0,0.0,4.0,95.8458,12.0,146.0,0.206896551724138,24.2711058263971,28.0,9.42768595041322,29.0,7.0387338608913,12.0,428.686990737915,130.16,13.0,29.0
-InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,3.0,9.0,6.37200000000001,3.0,0.0,0.0,113.251,18.0,140.0,0.3,22.68,28.0,11.4075,30.0,7.33506944444444,17.0,348.271990776062,27.69,18.0,30.0
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,3.0,1.0,3.007,1.0,0.0,2.0,49.6964,6.0,58.0,0.0833333333333333,10.0833333333333,12.0,3.80622837370242,12.0,2.25,5.0,202.983995437622,71.84,6.0,12.0
-InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,11.0,9.0,2.0263,11.0,0.0,0.0,98.445,12.0,138.0,0.310344827586207,24.2711058263971,28.0,11.4075,29.0,7.65052059755546,13.0,392.263993263245,157.68,14.0,29.0
-InChI%3D1S%2FCClN%2Fc2-1-3,1.0,0.0,0.70628,1.0,0.0,1.0,11.466,0.0,6.0,0.0,3.0,3.0,2.0,2.0,0.0,1.0,61.4709987640381,23.79,2.0,2.0
-InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,3.0,3.0,1.843,3.0,0.0,2.0,74.0632,11.0,108.0,0.130434782608696,15.8790170132325,21.0,7.51300728407908,23.0,4.2603550295858,9.0,288.267993927002,30.71,10.0,23.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,1.0,2.3296,0.0,0.0,0.0,36.533,6.0,34.0,0.125,6.125,8.0,3.11111111111111,8.0,1.8,4.0,96.0879974365234,0.0,5.0,8.0
-InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,4.0,9.0,2.9463,4.0,0.0,1.0,84.904,6.0,96.0,0.428571428571429,19.047619047619,21.0,9.9039780521262,21.0,5.28979591836735,8.0,289.632992744446,46.61,9.0,21.0
-InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,5.0,5.0,3.2569,5.0,1.0,0.0,73.8415,10.0,88.0,0.263157894736842,14.409972299169,18.0,6.9632,19.0,3.99583766909469,11.0,250.21799659729,95.8,12.0,19.0
-InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,4.0,3.0,3.0321,4.0,0.0,2.0,60.9578,6.0,70.0,0.2,13.0666666666667,15.0,5.915,15.0,3.8109640831758,8.0,239.016994476318,45.06,9.0,15.0
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,1.0,1.0,2.4395,1.0,7.0,0.0,47.3498,0.0,52.0,0.0909090909090909,9.09090909090909,11.0,3.6,11.0,2.21453287197232,5.0,136.108996391296,20.23,6.0,11.0
-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%2C1-2H3,5.0,6.0,5.3687,5.0,0.0,3.0,77.658,6.0,86.0,0.333333333333333,16.0555555555556,18.0,6.9632,18.0,4.56599286563615,8.0,339.502995491028,82.48,9.0,18.0
-InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,3.0,5.0,5.1289,3.0,0.0,3.0,82.4758,12.0,116.0,0.208333333333333,19.3263888888889,23.0,8.39273356401384,24.0,5.78566732412886,10.0,307.185991287231,41.82,11.0,24.0
-InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,4.0,4.0,4.1549,4.0,0.0,3.0,75.9945,12.0,104.0,0.181818181818182,17.3553719008264,21.0,8.02222222222222,22.0,5.0,11.0,301.614992141724,61.69,12.0,22.0
-InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,5.0,4.0,1.6576,5.0,0.0,0.0,67.6434,6.0,76.0,0.25,14.0625,16.0,6.07438016528926,16.0,5.26446280991736,7.0,222.21199798584,91.26,8.0,16.0
-InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,5.0,7.0,1.8443,5.0,0.0,0.0,76.756,6.0,94.0,0.35,18.05,20.0,8.44444444444444,20.0,4.49632653061224,7.0,258.167993545532,55.84,8.0,20.0
-InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,5.0,4.0,1.8306,5.0,0.0,0.0,64.8968,6.0,72.0,0.25,14.0625,16.0,7.35,16.0,5.77777777777778,9.0,206.139995574951,57.42,10.0,16.0
-InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,4.0,5.0,3.9902,4.0,0.0,1.0,74.4552,6.0,90.0,0.277777777777778,16.0555555555556,18.0,5.96982167352538,18.0,4.26666666666667,8.0,272.56299495697,57.37,9.0,18.0
-InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,3.0,6.0,4.02588,4.0,0.0,1.0,93.528,17.0,122.0,0.230769230769231,18.7810650887574,24.0,9.08734693877551,26.0,5.01925925925926,10.0,319.689992904663,54.5,11.0,26.0
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,4.0,6.0,3.0633,5.0,0.0,4.0,76.5485,12.0,122.0,0.24,20.3136,24.0,8.5895061728395,25.0,6.0464009518144,13.0,350.614990234375,71.48,14.0,25.0
-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%29,2.0,2.0,3.9914,2.0,1.0,2.0,56.4768,6.0,60.0,0.153846153846154,11.0769230769231,13.0,5.0242214532872,13.0,3.32409972299169,7.0,209.010994911194,32.59,8.0,13.0
-InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,6.0,9.0,4.1697,6.0,0.0,3.0,100.448,12.0,142.0,0.3,25.2622222222222,29.0,12.1427721594289,30.0,7.5712,13.0,389.223989486694,69.48,14.0,30.0
-InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,3.0,4.0,1.6869,3.0,2.0,0.0,59.7055,6.0,68.0,0.266666666666667,13.0666666666667,15.0,6.55401662049861,15.0,3.8109640831758,9.0,190.140995979309,61.27,10.0,15.0
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,8.0,12.0,6.3065,8.0,0.0,0.0,95.575,0.0,82.0,0.666666666666667,19.0,19.0,9.8336483931947,18.0,8.0,9.0,362.311002731323,171.32,10.0,18.0
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,3.0,6.0,4.8439,3.0,0.0,3.0,74.55,0.0,70.0,0.4,16.0,16.0,7.35,15.0,5.77777777777778,7.0,288.541995048523,45.61,8.0,15.0
-InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,4.0,2.0,3.9074,4.0,0.0,2.0,78.514,18.0,104.0,0.0909090909090909,14.9173553719008,20.0,6.84,22.0,3.4425,10.0,295.087993621826,51.56,11.0,22.0
-InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,8.0,6.0,3.9008,4.0,0.0,0.0,88.2544,6.0,116.0,0.260869565217391,21.0434782608696,23.0,7.92,23.0,4.98866213151927,7.0,328.220994949341,163.42,8.0,23.0
-InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,3.0,7.0,6.1133,3.0,3.0,2.0,103.304,12.0,136.0,0.25,20.7270408163265,26.0,9.0,28.0,5.09342560553633,14.0,371.133990287781,35.53,15.0,28.0
-InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,3.0,6.0,3.3415,4.0,3.0,1.0,84.1998,11.0,108.0,0.272727272727273,17.3553719008264,21.0,7.05078125,22.0,4.73338203067933,10.0,285.648993492126,50.94,11.0,22.0
-InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,4.0,3.0,2.4847,5.0,0.0,2.0,70.066,11.0,102.0,0.142857142857143,13.9591836734694,19.0,5.78,21.0,2.88,8.0,289.056993484497,49.17,9.0,21.0
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,6.0,5.0,3.9731,4.0,0.0,0.0,69.158,6.0,82.0,0.294117647058824,15.0588235294118,17.0,6.25,17.0,4.0,8.0,265.141997337341,115.41,9.0,17.0
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,3.0,5.0,3.5141,3.0,3.0,0.0,62.781,0.0,62.0,0.357142857142857,12.0714285714286,14.0,6.47750865051903,14.0,3.59183673469388,7.0,194.193997383118,45.61,8.0,14.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,2.1425,0.0,0.0,3.0,24.421,0.0,12.0,0.0,4.0,4.0,1.33333333333333,3.0,0.0,1.0,162.820997238159,0.0,2.0,3.0
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,1.0,1.0,3.5617,1.0,0.0,4.0,48.484,6.0,54.0,0.0909090909090909,9.09090909090909,11.0,3.1640625,11.0,2.5,4.0,227.884994506836,12.89,5.0,11.0
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,11.0,10.0,3.0792,11.0,0.0,0.0,89.327,0.0,90.0,0.5,21.0,21.0,11.552,20.0,9.58579881656805,13.0,336.334999084473,159.7,14.0,20.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,3.0,2.0,1.1788,3.0,0.0,0.0,39.4463,6.0,50.0,0.181818181818182,9.09090909090909,11.0,4.13265306122449,11.0,2.21453287197232,5.0,144.08499622345,46.53,6.0,11.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.9864,0.0,0.0,3.0,21.347,0.0,12.0,0.0,4.0,4.0,1.33333333333333,3.0,0.0,1.0,118.369997024536,0.0,2.0,3.0
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,6.0,3.0,2.5572,6.0,0.0,0.0,73.2131,12.0,98.0,0.15,15.39,19.0,6.18549346016647,20.0,4.23140495867769,9.0,264.224996566772,106.35,10.0,20.0
-InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,5.0,8.0,5.2429,5.0,2.0,5.0,88.429,6.0,124.0,0.32,23.04,25.0,9.27392257121987,25.0,5.48960302457467,7.0,385.293992996216,97.63,8.0,25.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,3.6444,0.0,0.0,6.0,57.846,0.0,60.0,0.0,10.0833333333333,12.0,3.39506172839506,12.0,1.5625,4.0,284.783992767334,0.0,5.0,12.0
-InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,5.0,3.0,5.123,5.0,3.0,1.0,93.198,6.0,120.0,0.12,17.8112,23.0,7.92,25.0,4.15879017013232,12.0,331.718994140625,78.2,13.0,25.0
-InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,7.0,4.0,0.40278,7.0,0.0,0.0,50.7256,0.0,56.0,0.307692307692308,14.0,14.0,8.32,13.0,6.1875,8.0,188.101996421814,110.56,9.0,13.0
-InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,2.0,2.0,3.4237,2.0,0.0,0.0,68.3416,12.0,88.0,0.111111111111111,13.4320987654321,17.0,5.32544378698225,18.0,3.0625,9.0,212.162994384766,40.46,10.0,18.0
-InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,3.0,2.0,1.0094,3.0,0.0,1.0,59.3464,6.0,70.0,0.133333333333333,13.0666666666667,15.0,5.915,15.0,5.04,7.0,213.586996078491,69.19,8.0,15.0
-InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,4.0,7.0,6.49018,4.0,3.0,2.0,114.102,12.0,146.0,0.233333333333333,22.68,28.0,9.87128177393186,30.0,5.3890306122449,14.0,486.053990364075,59.32,15.0,30.0
-InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,6.0,8.0,4.7768,2.0,2.0,3.0,86.2954,6.0,118.0,0.333333333333333,22.0416666666667,24.0,9.08734693877551,24.0,5.25,8.0,333.160991668701,120.9,9.0,24.0
-InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,7.0,5.0,3.0791,7.0,0.0,0.0,75.7092,6.0,98.0,0.25,15.39,19.0,6.18549346016647,20.0,3.02958579881657,8.0,305.231998443604,123.04,9.0,20.0
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,2.0,0.0,0.9744,2.0,0.0,0.0,32.5192,6.0,36.0,0.0,6.125,8.0,2.52,8.0,1.8,4.0,102.071997642517,46.25,5.0,8.0
-InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,3.0,4.0,2.2795,5.0,0.0,1.0,67.728,10.0,86.0,0.222222222222222,13.4320987654321,17.0,5.76,18.0,2.87970615243343,8.0,261.644995689392,76.54,9.0,18.0
-InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,6.0,5.0,1.5879,6.0,0.0,0.0,71.1122,6.0,100.0,0.238095238095238,16.3718820861678,20.0,7.31985731272295,21.0,3.62130177514793,7.0,260.163993835449,59.08,8.0,21.0
-InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,3.0,2.0,5.2574,3.0,6.0,2.0,79.0426,6.0,98.0,0.1,15.39,19.0,6.18549346016647,20.0,3.36596055514974,9.0,285.064992904663,52.82,10.0,20.0
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,1.0,0.0,2.009,1.0,0.0,0.0,37.5808,6.0,42.0,0.0,7.11111111111111,9.0,2.72222222222222,9.0,1.70414201183432,4.0,112.086997032166,20.23,5.0,9.0
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,3.0,0.0,2.5524,3.0,0.0,0.0,68.0738,16.0,88.0,0.0,11.1111111111111,16.0,4.3491124260355,18.0,2.20415224913495,7.0,198.163995742798,64.93,8.0,18.0
-InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,4.0,4.0,2.4742,4.0,0.0,1.0,57.9327,6.0,64.0,0.285714285714286,12.0714285714286,14.0,5.77777777777778,14.0,3.96,8.0,248.014995574951,41.57,9.0,14.0
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,4.0,2.0,1.047,4.0,0.0,0.0,41.265,0.0,56.0,0.166666666666667,10.0833333333333,12.0,4.296875,12.0,3.515625,5.0,160.083995819092,44.76,6.0,12.0
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,0.0,1.2055,0.0,1.0,0.0,35.0522,0.0,38.0,0.0,6.125,8.0,2.08264462809917,8.0,1.8,3.0,98.0839977264404,0.0,4.0,8.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,1.0,2.5938,0.0,0.0,4.0,30.988,0.0,22.0,0.2,6.0,6.0,2.22222222222222,5.0,3.0,2.0,165.833995819092,0.0,3.0,5.0
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,5.0,3.0,1.2432,5.0,0.0,0.0,43.6968,0.0,38.0,0.333333333333333,10.0,10.0,5.76,9.0,5.53086419753086,6.0,152.13399887085,79.48,7.0,9.0
-InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,4.0,5.0,2.9161,5.0,3.0,1.0,76.6008,11.0,102.0,0.238095238095238,16.3718820861678,20.0,6.84,21.0,4.49632653061224,8.0,277.625993728638,60.17,9.0,21.0
-InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,4.0,7.0,6.17798,4.0,3.0,2.0,107.954,12.0,146.0,0.233333333333333,22.68,28.0,9.87128177393186,30.0,5.3890306122449,14.0,397.151989936829,59.32,15.0,30.0
-InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,7.0,5.0,2.6501,8.0,0.0,0.0,79.918,11.0,96.0,0.25,15.39,19.0,6.63520408163265,20.0,3.55555555555556,9.0,305.235999107361,133.44,10.0,20.0
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,3.0,7.0,3.4735,3.0,4.0,0.0,64.777,0.0,58.0,0.538461538461538,14.0,14.0,7.3125,13.0,7.04,6.0,194.193997383118,45.61,7.0,13.0
-InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,5.0,7.0,3.9521,5.0,2.0,5.0,85.1307,6.0,134.0,0.259259259259259,22.2908093278464,26.0,9.0,27.0,5.09342560553633,7.0,379.24499130249,76.85,8.0,27.0
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,6.0,3.0,2.9808,0.0,0.0,0.0,52.908,6.0,72.0,0.2,13.0666666666667,15.0,5.36507936507936,15.0,3.5,5.0,210.080995559692,137.46,6.0,15.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.0,4.0,2.6804,4.0,0.0,2.0,42.4985,0.0,46.0,0.4,11.0,11.0,4.79289940828402,10.0,4.44444444444444,5.0,213.919996261597,54.57,6.0,10.0
-InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,4.0,8.0,6.14620000000001,4.0,2.0,6.0,120.2498,12.0,182.0,0.216216216216216,29.554419284149,35.0,12.6975308641975,37.0,10.0017236426314,15.0,470.290987014771,48.78,16.0,37.0
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,4.0,0.0,3.4448,0.0,0.0,0.0,27.68,0.0,36.0,0.0,1.0,4.0,0.0833333333333333,6.0,0.00694444444444444,0.0,123.896003723145,54.36,1.0,6.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,1.0,1.9777,0.0,0.0,2.0,25.713,0.0,14.0,0.25,5.0,5.0,4.0,4.0,4.0,3.0,106.938997268677,0.0,4.0,4.0
-InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,15.0,8.0,5.9714,15.0,4.0,0.0,236.2074,0.0,350.0,0.114285714285714,51.84,64.0,21.9657142857143,70.0,11.4667709912465,22.0,826.531978607178,182.42,23.0,70.0
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,6.0,3.0,3.2892,0.0,0.0,0.0,57.645,6.0,78.0,0.1875,14.0625,16.0,5.55765595463138,16.0,3.25,5.0,222.091995239258,137.46,6.0,16.0
-InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,5.0,9.0,3.8751,5.0,3.0,0.0,92.408,0.0,100.0,0.409090909090909,20.0454545454545,22.0,10.7142857142857,22.0,6.57439446366782,12.0,298.257994651794,81.03,13.0,22.0
-InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,3.0,11.0,5.062,3.0,4.0,0.0,92.845,0.0,96.0,0.523809523809524,22.0,22.0,11.522633744856,21.0,13.1944444444444,14.0,276.205992698669,35.53,15.0,21.0
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,3.0,3.0,2.4335,3.0,0.0,1.0,54.1577,6.0,60.0,0.230769230769231,11.0769230769231,13.0,5.0242214532872,13.0,3.7037037037037,7.0,187.564995765686,32.34,8.0,13.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,1.4215,0.0,0.0,2.0,16.573,0.0,6.0,0.0,3.0,3.0,2.0,2.0,0.0,1.0,82.9169979095459,0.0,2.0,2.0
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,4.0,5.0,5.6015,4.0,0.0,4.0,78.0115,6.0,92.0,0.263157894736842,17.0526315789474,19.0,7.1358024691358,19.0,4.23140495867769,8.0,356.89199256897,54.57,9.0,19.0
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,1.0,0.0,2.009,1.0,0.0,0.0,37.5808,6.0,42.0,0.0,7.11111111111111,9.0,2.72222222222222,9.0,1.46938775510204,3.0,112.086997032166,20.23,4.0,9.0
-InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,3.0,4.0,4.217,5.0,0.0,2.0,86.584,11.0,116.0,0.173913043478261,18.3402646502836,22.0,6.85714285714286,23.0,4.30839002267574,9.0,327.081992149353,57.26,10.0,23.0
-InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,4.0,4.0,5.14488,5.0,0.0,8.0,80.3119,11.0,140.0,0.148148148148148,22.2908093278464,26.0,7.78799351000541,27.0,4.54320987654321,10.0,433.119990348816,103.91,11.0,27.0
-InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,6.0,8.0,5.9721,6.0,0.0,9.0,94.3106,12.0,164.0,0.242424242424242,28.2387511478421,32.0,11.6201582673886,33.0,8.62809917355372,16.0,483.633985519409,83.64,17.0,33.0
-InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,6.0,20.0,1.1972,6.0,8.0,0.0,109.031,0.0,98.0,0.833333333333333,25.0,25.0,20.3136,24.0,24.0,21.0,314.246994018555,140.41,22.0,24.0
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,2.0,0.0,0.9525,2.0,2.0,0.0,30.59,0.0,34.0,0.0,6.125,8.0,3.11111111111111,8.0,2.22222222222222,3.0,102.071997642517,32.59,4.0,8.0
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,5.0,4.0,4.5885,5.0,0.0,3.0,68.424,6.0,78.0,0.25,14.0625,16.0,5.55765595463138,16.0,3.49519890260631,7.0,315.480996131897,82.48,8.0,16.0
-InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,5.0,4.0,3.4966,7.0,0.0,4.0,82.3447,11.0,122.0,0.166666666666667,19.3263888888889,23.0,7.08692476260044,24.0,4.34567901234568,9.0,377.114993095398,94.37,10.0,24.0
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,4.0,0.0,2.2426,4.0,0.0,0.0,46.036,0.0,64.0,0.0,10.0833333333333,12.0,2.75,12.0,1.70132325141777,4.0,200.195999145508,85.04,5.0,12.0
-InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,3.0,3.0,3.3105,3.0,0.0,1.0,57.3968,6.0,64.0,0.214285714285714,12.0714285714286,14.0,5.77777777777778,14.0,4.88888888888889,7.0,201.567995071411,41.82,8.0,14.0
-InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,3.0,6.0,4.035,3.0,0.0,1.0,71.064,6.0,72.0,0.375,14.0625,16.0,7.35,16.0,4.81663516068053,9.0,241.657996177673,45.61,10.0,16.0
-InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,6.0,9.0,1.5832,6.0,0.0,0.0,69.314,6.0,90.0,0.45,18.05,20.0,9.8496,20.0,6.12,11.0,264.147993087769,78.9,12.0,20.0
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,9.0,3.0,-0.2631,3.0,0.0,0.0,40.9446,0.0,72.0,0.2,13.0666666666667,15.0,5.36507936507936,15.0,3.5,5.0,216.068996429443,147.18,6.0,15.0
-InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,2.0,1.0,2.6864,3.0,0.0,0.0,57.2017,15.0,76.0,0.0625,9.2421875,14.0,3.86776859504132,16.0,1.76,6.0,194.197998046875,69.81,7.0,16.0
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,7.0,5.0,0.3115,7.0,0.0,0.0,56.7168,0.0,58.0,0.384615384615385,14.0,14.0,7.3125,13.0,5.48096885813149,7.0,206.161997795105,99.79,8.0,13.0
-InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,10.0,6.0,2.642,10.0,0.0,0.0,92.7496,6.0,100.0,0.272727272727273,20.0454545454545,22.0,10.7142857142857,22.0,7.90842872008325,12.0,328.28999710083,185.96,13.0,22.0
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,1.0,0.0,-0.1849,1.0,0.0,0.0,7.121,0.0,2.0,0.0,2.0,2.0,0.0,1.0,0.0,0.0,28.0099992752075,17.07,1.0,1.0
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,5.0,8.0,5.1569,5.0,0.0,0.0,77.565,0.0,66.0,0.571428571428571,15.0,15.0,6.55401662049861,14.0,7.875,7.0,267.272001266479,110.96,8.0,14.0
-InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,6.0,12.0,5.9339,2.0,6.0,0.0,101.615,6.0,118.0,0.461538461538462,24.0384615384615,26.0,13.2231404958678,26.0,8.71005917159763,15.0,340.205991744995,117.94,16.0,26.0
-InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,10.0,1.0,-2.1639,10.0,0.0,1.0,117.7689,6.0,198.0,0.027027027027027,27.0460189919649,34.0,8.79084287200832,37.0,3.51734072022161,10.0,471.699988365173,203.05,11.0,37.0
\ No newline at end of file
+SMILES,HBA1,NumberOfHal,MolecularWeight,LogP,AromaticOHGroups,HeavyBonds,HydrophobicGroups,HBA2,SO2Groups,AcidicGroups,HeteroCycles,NumberOfAtoms,AromaticBonds,MolarRefractivity,RotatableBonds,ZagrebIndex1,FractionRotatableBonds,GraphShapeCoefficient,KierShape1,BasicGroups,KierShape2,PolarSurfaceArea,NO2Groups,HBD1,NumberOfBonds,KierShape3,TopologicalDiameter,HBD2,AliphaticOHGroups
+InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,3.0,3.0,364.972992897034,3.6642,0.0,22.0,0.0,4.0,0.0,0.0,2.0,20.0,11.0,81.446,3.0,108.0,0.136363636363636,8.0,14.9173553719008,0.0,6.01171875,39.94,0.0,0.0,22.0,3.12244897959184,9.0,0.0,0.0
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,2.0,0.0,172.14599609375,2.1044,0.0,15.0,0.0,2.0,0.0,0.0,2.0,14.0,0.0,54.6724,0.0,70.0,0.0,8.0,10.5155555555556,0.0,4.68,6.48,0.0,0.0,15.0,2.75,9.0,0.0,0.0
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,1.0,5.0,361.417990684509,5.5995,0.0,21.0,0.0,1.0,0.0,0.0,0.0,20.0,12.0,86.1928,3.0,106.0,0.142857142857143,9.0,16.3718820861678,0.0,6.01171875,20.23,0.0,1.0,21.0,3.27662105889352,10.0,1.0,1.0
+InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,11.0,0.0,424.308992385864,4.1805,0.0,32.0,0.0,11.0,0.0,0.0,0.0,31.0,12.0,119.8474,10.0,146.0,0.3125,13.0,27.24609375,2.0,15.0089232599643,163.12,0.0,3.0,32.0,10.2083333333333,14.0,3.0,3.0
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,4.0,4.0,339.993993759155,3.4588,0.0,19.0,0.0,4.0,0.0,0.0,1.0,18.0,0.0,72.5092,3.0,96.0,0.157894736842105,7.0,14.409972299169,0.0,5.17479191438763,62.68,0.0,0.0,19.0,2.65927977839335,8.0,0.0,0.0
+InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,3.0,1.0,189.56499671936,0.2324,0.0,13.0,0.0,3.0,0.0,0.0,1.0,13.0,6.0,50.1564,2.0,58.0,0.153846153846154,7.0,11.0769230769231,0.0,5.671875,69.19,0.0,2.0,13.0,3.7037037037037,8.0,2.0,0.0
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,2.0,2.0,214.99099445343,1.1221,0.0,13.0,0.0,3.0,0.0,1.0,0.0,13.0,6.0,47.6505,3.0,60.0,0.230769230769231,7.0,11.0769230769231,0.0,5.0242214532872,49.36,0.0,0.0,13.0,3.7037037037037,8.0,1.0,0.0
+InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,4.0,3.0,347.228992462158,4.2861,0.0,26.0,0.0,5.0,2.0,0.0,1.0,24.0,11.0,76.5085,5.0,134.0,0.192307692307692,9.0,18.7810650887574,0.0,6.622248661511,85.62,0.0,0.0,26.0,3.75887573964497,10.0,0.0,0.0
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,5.0,5.0,409.637989044189,6.3872,0.0,29.0,0.0,1.0,0.0,0.0,0.0,28.0,12.0,97.222,7.0,144.0,0.241379310344828,10.0,24.2711058263971,0.0,9.87128177393186,94.88,2.0,0.0,29.0,5.79561042524005,11.0,0.0,0.0
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,1.0,0.0,136.108996391296,2.7283,0.0,11.0,0.0,1.0,0.0,0.0,0.0,11.0,6.0,47.702,2.0,48.0,0.181818181818182,7.0,9.09090909090909,0.0,4.79289940828402,9.23,0.0,0.0,11.0,2.84444444444444,8.0,0.0,0.0
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,4.0,0.0,352.259990692139,6.43300000000001,0.0,28.0,12.0,4.0,0.0,0.0,0.0,28.0,6.0,113.619,16.0,124.0,0.571428571428571,16.0,26.0357142857143,0.0,15.7889273356401,52.6,0.0,0.0,28.0,10.0535395597858,17.0,0.0,0.0
+InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,2.0,5.0,396.528990745544,5.45548,0.0,24.0,0.0,3.0,0.0,0.0,1.0,23.0,11.0,83.921,5.0,118.0,0.208333333333333,9.0,19.3263888888889,0.0,7.92,37.95,0.0,0.0,24.0,4.15879017013232,10.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,2.0,3.0,162.378995895386,1.5911,0.0,6.0,0.0,2.0,0.0,0.0,0.0,7.0,0.0,27.4046,1.0,30.0,0.166666666666667,2.0,7.0,0.0,1.85185185185185,40.46,0.0,2.0,6.0,2.66666666666667,3.0,2.0,2.0
+InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,9.0,1.0,385.703993797302,2.0237,0.0,27.0,0.0,9.0,2.0,0.0,1.0,26.0,12.0,93.1855,7.0,128.0,0.259259259259259,13.0,22.2908093278464,1.0,10.518626734843,147.5,0.0,2.0,27.0,6.84297520661157,14.0,2.0,1.0
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,3.0,1.0,305.226992607117,3.2229,0.0,26.0,0.0,3.0,0.0,0.0,2.0,24.0,12.0,88.3976,6.0,120.0,0.230769230769231,15.0,18.7810650887574,1.0,9.62975778546713,37.64,0.0,1.0,26.0,5.76190476190476,16.0,1.0,0.0
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,6.0,0.0,277.152997016907,4.4449,0.0,18.0,0.0,4.0,0.0,0.0,0.0,18.0,6.0,73.655,7.0,84.0,0.388888888888889,9.0,16.0555555555556,0.0,7.55555555555556,115.41,1.0,0.0,18.0,5.26748971193416,10.0,0.0,0.0
+InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,2.0,8.0,404.623987197876,5.5518,0.0,28.0,3.0,2.0,0.0,0.0,0.0,27.0,6.0,81.559,6.0,146.0,0.214285714285714,12.0,23.280612244898,0.0,8.02469135802469,26.3,0.0,0.0,28.0,4.30221200804367,13.0,0.0,0.0
+InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,2.0,1.0,249.155993461609,1.0113,0.0,21.0,0.0,4.0,0.0,1.0,2.0,19.0,11.0,66.215,1.0,106.0,0.0476190476190476,6.0,13.9591836734694,0.0,5.080078125,62.13,0.0,0.0,21.0,2.27555555555556,7.0,1.0,0.0
+InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,5.0,0.0,246.160994529724,-0.499399999999999,0.0,20.0,2.0,6.0,0.0,1.0,2.0,19.0,6.0,61.8141,3.0,100.0,0.15,7.0,15.39,1.0,5.78,94.48,0.0,1.0,20.0,2.88,8.0,2.0,0.0
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,2.0,0.0,182.18699836731,2.2524,0.0,15.0,0.0,4.0,0.0,0.0,2.0,13.0,14.0,53.107,0.0,74.0,0.0,5.0,8.32,0.0,3.0,58.43,0.0,0.0,15.0,1.171875,6.0,0.0,0.0
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,4.0,0.0,102.992999076843,0.9366,0.0,5.0,0.0,3.0,0.0,0.0,0.0,6.0,0.0,21.6245,2.0,20.0,0.4,3.0,6.0,0.0,3.2,69.67,0.0,0.0,5.0,3.0,4.0,0.0,0.0
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,3.0,2.0,311.078991889954,3.7924,0.0,22.0,0.0,3.0,0.0,0.0,0.0,21.0,12.0,82.5358,5.0,106.0,0.227272727272727,9.0,17.3553719008264,0.0,7.51300728407908,46.53,0.0,1.0,22.0,3.85484830458061,10.0,1.0,1.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.0,0.0,160.130995750427,3.0592,1.0,14.0,0.0,1.0,0.0,0.0,0.0,13.0,12.0,53.5428,1.0,64.0,0.0714285714285714,6.0,9.55102040816327,0.0,4.48148148148148,20.23,0.0,1.0,14.0,2.26843100189036,7.0,1.0,0.0
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,3.0,0.0,178.125995635986,2.5344,0.0,14.0,0.0,3.0,0.0,0.0,0.0,14.0,6.0,57.2688,2.0,66.0,0.142857142857143,7.0,12.0714285714286,0.0,5.18559556786704,41.82,0.0,1.0,14.0,3.27272727272727,8.0,1.0,1.0
+InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,5.0,0.0,212.192997932434,1.8156,0.0,15.0,0.0,6.0,0.0,0.0,1.0,15.0,5.0,62.9998,3.0,74.0,0.2,7.0,13.0666666666667,1.0,4.88842975206612,89.85,0.0,1.0,15.0,3.2256,8.0,1.0,1.0
+InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,4.0,0.0,210.19299697876,2.9479,0.0,15.0,0.0,4.0,0.0,0.0,0.0,15.0,6.0,64.3128,3.0,70.0,0.2,8.0,13.0666666666667,0.0,5.915,67.12,0.0,1.0,15.0,3.5,9.0,1.0,1.0
+InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,5.0,0.0,340.252991676331,4.7809,0.0,28.0,0.0,5.0,0.0,0.0,0.0,27.0,12.0,108.7353,6.0,138.0,0.214285714285714,11.0,23.280612244898,0.0,9.66686496133254,62.13,0.0,1.0,28.0,5.9904,12.0,1.0,1.0
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,3.0,0.0,116.078997612,0.5566,1.0,9.0,0.0,3.0,0.0,0.0,0.0,9.0,6.0,36.9316,0.0,42.0,0.0,4.0,7.11111111111111,0.0,2.72222222222222,72.27,0.0,3.0,9.0,1.70414201183432,5.0,1.0,0.0
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,4.0,1.0,277.625993728638,3.1243,0.0,21.0,3.0,5.0,0.0,0.0,1.0,20.0,11.0,75.601,5.0,102.0,0.238095238095238,8.0,16.3718820861678,0.0,6.84,57.01,0.0,0.0,21.0,4.49632653061224,9.0,0.0,0.0
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,2.0,5.0,302.037991523743,3.5794,0.0,20.0,0.0,2.0,0.0,0.0,1.0,19.0,6.0,64.4482,3.0,100.0,0.15,8.0,15.39,0.0,5.78,20.31,0.0,0.0,20.0,3.19113573407202,9.0,0.0,0.0
+InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,6.0,0.0,220.16499710083,1.5987,0.0,15.0,0.0,6.0,2.0,0.0,0.0,15.0,6.0,55.1572,3.0,72.0,0.2,8.0,13.0666666666667,0.0,5.36507936507936,110.36,0.0,2.0,15.0,3.8109640831758,9.0,1.0,1.0
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,5.0,3.0,398.571990966797,3.94878,1.0,28.0,0.0,6.0,0.0,0.0,1.0,26.0,18.0,98.2218,3.0,136.0,0.107142857142857,12.0,20.7270408163265,0.0,9.0,91.8,0.0,1.0,28.0,4.54320987654321,13.0,1.0,0.0
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,4.0,0.0,118.074997901917,0.36,0.0,9.0,0.0,4.0,0.0,0.0,1.0,9.0,6.0,31.4895,1.0,40.0,0.111111111111111,4.0,7.11111111111111,0.0,3.2396694214876,69.86,0.0,2.0,9.0,2.0,5.0,2.0,1.0
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,6.0,0.0,209.052996635437,1.894,0.0,13.0,0.0,6.0,0.0,0.0,0.0,14.0,0.0,52.4543,5.0,60.0,0.384615384615385,7.0,14.0,0.0,6.47750865051903,87.16,0.0,1.0,13.0,5.48096885813149,8.0,1.0,1.0
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,1.0,0.0,80.0419979095459,-0.6876,0.0,5.0,0.0,2.0,0.0,1.0,0.0,6.0,0.0,20.5075,1.0,22.0,0.2,2.0,6.0,0.0,2.22222222222222,40.13,0.0,0.0,5.0,3.0,3.0,1.0,0.0
+InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,6.0,0.0,356.251991271973,4.6379,0.0,31.0,0.0,6.0,0.0,0.0,1.0,28.0,18.0,101.4819,5.0,150.0,0.161290322580645,15.0,21.2403746097815,0.0,9.42768595041322,67.87,0.0,1.0,31.0,4.85492674518816,16.0,1.0,0.0
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,7.0,4.0,446.655987739563,5.6909,0.0,32.0,0.0,5.0,0.0,0.0,0.0,31.0,12.0,103.3025,10.0,156.0,0.3125,14.0,27.24609375,0.0,11.9234404536862,107.65,1.0,0.0,32.0,7.77520661157025,15.0,0.0,0.0
+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%2C1-4H3,8.0,0.0,311.21199798584,2.7724,0.0,18.0,0.0,8.0,0.0,0.0,0.0,19.0,0.0,77.791,11.0,82.0,0.611111111111111,8.0,19.0,0.0,9.8336483931947,138.26,0.0,0.0,18.0,7.3728,9.0,0.0,0.0
+InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,10.0,4.0,510.702986717224,3.4668,0.0,39.0,0.0,10.0,0.0,0.0,1.0,36.0,12.0,112.6074,9.0,196.0,0.230769230769231,15.0,28.9940828402367,0.0,11.6230968112611,106.97,0.0,0.0,39.0,6.11248197404262,16.0,0.0,0.0
+InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,11.0,0.0,378.26099395752,1.7951,0.0,28.0,0.0,11.0,2.0,0.0,1.0,27.0,12.0,94.5943,7.0,136.0,0.25,12.0,23.280612244898,1.0,10.15625,152.55,0.0,1.0,28.0,5.9904,13.0,1.0,1.0
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,2.0,1.0,197.579995155334,2.6668,0.0,14.0,0.0,2.0,0.0,0.0,0.0,14.0,6.0,59.784,4.0,64.0,0.285714285714286,6.0,12.0714285714286,0.0,5.77777777777778,20.31,0.0,0.0,14.0,3.27272727272727,7.0,0.0,0.0
+InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,2.0,1.0,191.548995018005,0.7771,0.0,13.0,0.0,3.0,0.0,1.0,0.0,13.0,6.0,47.3775,3.0,60.0,0.230769230769231,7.0,11.0769230769231,0.0,5.0242214532872,49.36,0.0,0.0,13.0,3.7037037037037,8.0,1.0,0.0
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,4.0,0.0,162.083996772766,0.6152,0.0,12.0,0.0,3.0,0.0,0.0,1.0,12.0,5.0,42.8718,3.0,56.0,0.25,5.0,10.0833333333333,0.0,4.296875,83.87,1.0,1.0,12.0,2.25,6.0,1.0,1.0
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,1.0,0.0,158.138996124268,3.4302,0.0,14.0,0.0,0.0,0.0,0.0,0.0,13.0,12.0,56.1667,2.0,62.0,0.142857142857143,7.0,9.55102040816327,0.0,5.0242214532872,12.03,0.0,1.0,14.0,3.0,8.0,1.0,0.0
+InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,4.0,3.0,297.170991897583,3.2671,0.0,23.0,2.0,4.0,0.0,0.0,1.0,22.0,12.0,72.9938,5.0,114.0,0.217391304347826,10.0,18.3402646502836,0.0,7.26643598615917,55.24,0.0,1.0,23.0,4.52111838191553,11.0,1.0,1.0
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,7.0,4.0,446.655987739563,5.6909,0.0,32.0,0.0,5.0,0.0,0.0,0.0,31.0,12.0,103.3025,10.0,156.0,0.3125,15.0,27.24609375,0.0,11.9234404536862,107.65,1.0,0.0,32.0,7.77520661157025,16.0,0.0,0.0
+InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,4.0,1.0,275.629993438721,3.3171,0.0,20.0,0.0,4.0,0.0,0.0,0.0,20.0,6.0,84.0088,7.0,92.0,0.35,7.0,18.05,0.0,9.10650887573964,52.9,0.0,1.0,20.0,5.05785123966942,8.0,1.0,1.0
+InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,1.0,0.0,270.225993156433,4.424,0.0,23.0,1.0,1.0,0.0,0.0,1.0,22.0,6.0,93.2019,5.0,112.0,0.217391304347826,11.0,18.3402646502836,1.0,7.71349862258953,13.67,0.0,1.0,23.0,5.8641975308642,12.0,1.0,0.0
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,5.0,1.0,227.593996047974,1.09278,0.0,16.0,0.0,5.0,0.0,0.0,1.0,16.0,6.0,60.8114,3.0,76.0,0.1875,8.0,14.0625,0.0,6.07438016528926,89.75,0.0,2.0,16.0,4.81663516068053,9.0,2.0,0.0
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,5.0,0.0,255.261001586914,4.4208,0.0,13.0,0.0,5.0,0.0,0.0,0.0,14.0,0.0,73.22,9.0,56.0,0.692307692307692,8.0,14.0,0.0,8.32,110.96,0.0,0.0,13.0,7.04,9.0,0.0,0.0
+InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,4.0,0.0,324.253992080688,4.4515,0.0,27.0,0.0,4.0,0.0,0.0,0.0,26.0,12.0,105.1247,7.0,132.0,0.259259259259259,12.0,22.2908093278464,0.0,9.46745562130178,49.41,0.0,1.0,27.0,6.26086956521739,13.0,1.0,0.0
+InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,6.0,0.0,284.18599319458,3.8114,0.0,23.0,0.0,6.0,0.0,0.0,0.0,22.0,12.0,84.7056,5.0,106.0,0.217391304347826,12.0,18.3402646502836,0.0,9.33333333333333,83.64,0.0,2.0,23.0,6.57439446366782,13.0,2.0,2.0
+InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,6.0,0.0,312.19199180603,1.932,0.0,24.0,10.0,6.0,0.0,0.0,1.0,24.0,0.0,90.5634,14.0,106.0,0.583333333333333,17.0,22.0416666666667,0.0,13.2366230677765,96.22,0.0,3.0,24.0,9.33333333333333,18.0,3.0,3.0
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,7.0,0.0,285.179997444153,3.1779,0.0,19.0,0.0,7.0,0.0,0.0,1.0,19.0,6.0,79.487,7.0,90.0,0.368421052631579,8.0,17.0526315789474,0.0,7.69526627218935,98.61,0.0,0.0,19.0,4.79500520291363,9.0,0.0,0.0
+InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,5.0,0.0,294.200992584229,3.0975,0.0,24.0,0.0,5.0,0.0,0.0,0.0,23.0,12.0,87.515,7.0,110.0,0.291666666666667,10.0,19.3263888888889,0.0,10.0957336108221,57.12,0.0,0.0,24.0,5.5,11.0,0.0,0.0
+InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,7.0,0.0,275.160997390747,2.9844,0.0,18.0,0.0,7.0,0.0,0.0,1.0,18.0,6.0,71.736,7.0,84.0,0.388888888888889,8.0,16.0555555555556,0.0,7.55555555555556,104.6,0.0,0.0,18.0,4.89795918367347,9.0,0.0,0.0
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,3.0,0.0,168.110996246338,-0.1384,0.0,12.0,1.0,3.0,0.0,0.0,0.0,13.0,0.0,55.6025,7.0,50.0,0.583333333333333,9.0,13.0,1.0,8.59171597633136,46.26,0.0,2.0,12.0,9.91735537190083,10.0,2.0,1.0
+InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,6.0,0.0,228.11899471283,0.8933,0.0,17.0,0.0,4.0,0.0,0.0,0.0,17.0,6.0,63.4203,7.0,76.0,0.411764705882353,8.0,15.0588235294118,0.0,8.16326530612245,107.54,1.0,3.0,17.0,5.0176,9.0,3.0,2.0
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.0,0.0,162.218000411987,2.585,0.0,11.0,0.0,3.0,0.0,0.0,1.0,10.0,10.0,46.872,0.0,52.0,0.0,4.0,6.69421487603306,0.0,2.56,79.93,0.0,1.0,11.0,1.2409972299169,5.0,1.0,0.0
+InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,3.0,6.0,400.88099193573,4.5555,0.0,21.0,0.0,3.0,0.0,0.0,1.0,19.0,0.0,77.4985,0.0,116.0,0.0,6.0,13.9591836734694,0.0,3.79985390796202,54.74,0.0,0.0,21.0,1.28,7.0,0.0,0.0
+InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,10.0,0.0,388.275993347168,2.2538,0.0,30.0,0.0,10.0,2.0,0.0,2.0,28.0,12.0,98.06,7.0,146.0,0.233333333333333,13.0,22.68,1.0,9.87128177393186,148.45,0.0,2.0,30.0,6.25,14.0,2.0,1.0
+InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,8.0,0.0,353.210995674133,3.5413,0.0,25.0,0.0,9.0,0.0,0.0,2.0,24.0,10.0,92.0715,9.0,120.0,0.36,12.0,20.3136,0.0,9.08734693877551,126.08,0.0,0.0,25.0,5.25,13.0,0.0,0.0
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,5.0,0.0,176.15599822998,1.6742,0.0,11.0,0.0,5.0,0.0,0.0,0.0,12.0,0.0,53.1588,4.0,50.0,0.363636363636364,7.0,12.0,0.0,5.61224489795918,79.48,0.0,1.0,11.0,6.25,8.0,1.0,1.0
+InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,6.0,0.0,240.202997207642,1.0287,0.0,18.0,0.0,7.0,0.0,0.0,2.0,17.0,5.0,59.7012,2.0,92.0,0.111111111111111,7.0,13.4320987654321,0.0,4.59183673469388,97.8,0.0,1.0,18.0,2.56,8.0,1.0,1.0
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,2.0,1.0,127.90099811554,0.4892,0.0,3.0,0.0,3.0,0.0,1.0,0.0,4.0,0.0,10.9865,0.0,12.0,0.0,1.0,4.0,0.0,1.33333333333333,57.2,0.0,0.0,3.0,0.0,2.0,1.0,0.0
+InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,5.0,0.0,274.170993804932,5.0573,0.0,21.0,1.0,1.0,0.0,0.0,0.0,21.0,6.0,86.1617,6.0,104.0,0.285714285714286,8.0,19.047619047619,0.0,7.51300728407908,103.67,2.0,1.0,21.0,5.0,9.0,1.0,0.0
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,7.0,0.0,291.251001358032,2.172,0.0,16.0,0.0,9.0,0.0,0.0,1.0,16.0,5.0,69.046,6.0,76.0,0.375,8.0,14.0625,0.0,6.07438016528926,158.02,0.0,0.0,16.0,3.76923076923077,9.0,0.0,0.0
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,3.0,0.0,142.09299659729,1.286,0.0,11.0,0.0,3.0,0.0,0.0,0.0,11.0,6.0,43.9584,2.0,50.0,0.181818181818182,5.0,9.09090909090909,0.0,4.13265306122449,44.48,0.0,1.0,11.0,2.21453287197232,6.0,0.0,0.0
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,3.0,0.0,84.0299978256226,-1.6681,0.0,5.0,0.0,3.0,0.0,0.0,0.0,6.0,0.0,20.1784,2.0,20.0,0.4,3.0,6.0,0.0,3.2,60.69,0.0,3.0,5.0,3.0,4.0,3.0,3.0
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,1.0,179.584995269775,4.007,0.0,14.0,0.0,0.0,0.0,0.0,0.0,13.0,12.0,56.888,1.0,64.0,0.0714285714285714,6.0,9.55102040816327,0.0,4.48148148148148,0.0,0.0,0.0,14.0,2.47933884297521,7.0,0.0,0.0
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,3.0,0.0,152.203001022339,0.8867,0.0,9.0,0.0,3.0,0.0,0.0,1.0,9.0,0.0,41.9721,0.0,42.0,0.0,4.0,7.11111111111111,1.0,2.72222222222222,65.07,0.0,1.0,9.0,1.70414201183432,5.0,1.0,0.0
+InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,5.0,2.0,428.28498840332,6.62798000000001,0.0,35.0,2.0,5.0,0.0,0.0,0.0,33.0,18.0,118.057,10.0,164.0,0.285714285714286,17.0,27.585306122449,0.0,13.921231326392,68.55,0.0,0.0,35.0,8.56123662306778,18.0,0.0,0.0
+InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,3.0,1.0,307.67499256134,5.3303,0.0,25.0,2.0,3.0,0.0,0.0,0.0,23.0,12.0,95.4168,5.0,116.0,0.2,11.0,17.8112,1.0,8.90909090909091,35.83,0.0,1.0,25.0,5.23497917906008,12.0,1.0,1.0
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,2.0,4.0,400.697988510132,6.66240000000001,0.0,31.0,3.0,2.0,0.0,0.0,0.0,29.0,12.0,107.163,7.0,156.0,0.225806451612903,14.0,23.6586888657648,0.0,9.24038026256225,26.3,0.0,0.0,31.0,5.08680462241333,15.0,0.0,0.0
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,2.0,2.0,237.020994186401,1.9051,0.0,16.0,0.0,3.0,0.0,1.0,1.0,15.0,11.0,56.78,1.0,78.0,0.0625,6.0,11.484375,0.0,4.47258979206049,53.02,0.0,0.0,16.0,2.24,7.0,1.0,0.0
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,4.0,3.0,313.48499584198,5.1935,0.0,16.0,0.0,4.0,0.0,0.0,0.0,16.0,6.0,70.629,4.0,78.0,0.25,7.0,14.0625,0.0,5.55765595463138,69.59,0.0,0.0,16.0,3.49519890260631,8.0,0.0,0.0
+InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,5.0,3.0,334.159996032715,4.3952,0.0,19.0,0.0,5.0,2.0,0.0,0.0,19.0,6.0,79.445,5.0,96.0,0.263157894736842,7.0,17.0526315789474,0.0,6.18549346016647,74.3,0.0,0.0,19.0,4.79500520291363,8.0,0.0,0.0
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,144.131996154785,3.3536,0.0,13.0,0.0,0.0,0.0,0.0,0.0,12.0,12.0,51.878,1.0,58.0,0.0769230769230769,6.0,8.59171597633136,0.0,4.296875,0.0,0.0,0.0,13.0,2.25,7.0,0.0,0.0
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,2.0,4.0,350.008993148804,6.2138,0.0,20.0,0.0,2.0,2.0,0.0,0.0,19.0,12.0,78.42,2.0,100.0,0.1,9.0,15.39,0.0,5.78,42.52,0.0,0.0,20.0,3.19113573407202,10.0,0.0,0.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,2.0,0.0,80.0499992370605,-0.7827,0.0,6.0,0.0,2.0,0.0,0.0,1.0,6.0,5.0,18.7931,0.0,26.0,0.0,2.0,4.16666666666667,0.0,1.63265306122449,68.32,0.0,3.0,6.0,0.979591836734694,3.0,3.0,0.0
+InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,4.0,0.0,302.223992347717,3.4406,0.0,25.0,0.0,4.0,0.0,0.0,0.0,24.0,12.0,95.026,7.0,118.0,0.28,9.0,20.3136,0.0,9.62975778546713,46.61,0.0,0.0,25.0,5.25,10.0,0.0,0.0
+InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,5.0,0.0,282.26299571991,4.1851,0.0,22.0,0.0,5.0,0.0,0.0,1.0,21.0,6.0,85.5184,3.0,108.0,0.136363636363636,9.0,17.3553719008264,1.0,7.05078125,61.21,0.0,0.0,22.0,4.48753462603878,10.0,0.0,0.0
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,6.0,1.0,280.538994789124,2.7426,0.0,17.0,0.0,6.0,0.0,0.0,0.0,18.0,0.0,69.1905,8.0,80.0,0.470588235294118,8.0,18.0,0.0,8.22684310018904,74.88,0.0,0.0,17.0,5.26748971193416,9.0,0.0,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,4.0,0.0,176.086996078491,2.8578,0.0,13.0,0.0,0.0,0.0,0.0,0.0,13.0,6.0,48.823,2.0,62.0,0.153846153846154,5.0,11.0769230769231,0.0,4.48148148148148,91.64,2.0,0.0,13.0,2.72108843537415,6.0,0.0,0.0
+InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,4.0,2.0,277.041993141174,3.4863,0.0,19.0,0.0,4.0,0.0,0.0,1.0,18.0,6.0,65.8312,2.0,96.0,0.105263157894737,7.0,14.409972299169,0.0,5.17479191438763,46.61,0.0,0.0,19.0,2.65927977839335,8.0,0.0,0.0
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,4.0,0.0,184.105995178223,1.2598,0.0,14.0,0.0,4.0,0.0,0.0,0.0,14.0,6.0,49.121,4.0,64.0,0.285714285714286,6.0,12.0714285714286,0.0,5.77777777777778,52.6,0.0,0.0,14.0,2.99432892249527,7.0,0.0,0.0
+InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,5.0,0.0,306.211992263794,2.9028,0.0,26.0,5.0,5.0,0.0,0.0,1.0,24.0,0.0,86.2782,5.0,132.0,0.192307692307692,11.0,18.7810650887574,0.0,6.9575,63.68,0.0,0.0,26.0,3.24107142857143,12.0,0.0,0.0
+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%2C1-2H3,4.0,0.0,256.171993255615,3.6004,0.0,20.0,4.0,4.0,0.0,0.0,0.0,20.0,6.0,76.823,10.0,88.0,0.5,12.0,18.05,0.0,10.6875,52.6,0.0,0.0,20.0,6.54934601664685,13.0,0.0,0.0
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,0.0,108.098997116089,2.81,0.0,9.0,0.0,0.0,0.0,0.0,0.0,9.0,6.0,40.531,1.0,40.0,0.111111111111111,4.0,7.11111111111111,0.0,3.2396694214876,0.0,0.0,0.0,9.0,2.0,5.0,0.0,0.0
+InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,7.0,1.0,376.71799659729,4.4667,0.0,24.0,0.0,7.0,0.0,0.0,1.0,23.0,6.0,94.5842,8.0,116.0,0.333333333333333,9.0,19.3263888888889,0.0,8.39273356401384,123.04,0.0,0.0,24.0,4.15879017013232,10.0,0.0,0.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.0,5.0,265.329993247986,4.6592,1.0,12.0,0.0,1.0,0.0,0.0,0.0,12.0,6.0,53.1568,0.0,60.0,0.0,4.0,10.0833333333333,0.0,3.39506172839506,20.23,0.0,1.0,12.0,1.5625,5.0,1.0,0.0
+InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,5.0,1.0,355.740993499756,6.3895,0.0,26.0,6.0,5.0,0.0,0.0,1.0,25.0,12.0,104.336,11.0,116.0,0.423076923076923,15.0,21.301775147929,0.0,12.3984375,77.38,0.0,0.0,26.0,8.04432132963989,16.0,0.0,0.0
+InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,3.0,0.0,250.191993713379,3.4755,0.0,21.0,0.0,3.0,0.0,0.0,0.0,20.0,11.0,81.966,6.0,98.0,0.285714285714286,9.0,16.3718820861678,0.0,7.85204081632653,29.54,0.0,0.0,21.0,4.02337472607743,10.0,0.0,0.0
+InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,5.0,1.0,365.686990737915,3.5856,0.0,29.0,0.0,5.0,0.0,0.0,1.0,27.0,12.0,103.2562,6.0,136.0,0.206896551724138,11.0,21.7027348394768,0.0,10.6837606837607,48.0,0.0,0.0,29.0,5.75778546712803,12.0,0.0,0.0
+InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,3.0,1.0,261.622993469238,3.1641,0.0,19.0,0.0,3.0,0.0,0.0,0.0,19.0,6.0,80.101,7.0,88.0,0.368421052631579,7.0,17.0526315789474,0.0,8.3232,29.54,0.0,0.0,19.0,4.23140495867769,8.0,0.0,0.0
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,4.0,4.0,373.727994918823,3.6512,0.0,12.0,0.0,4.0,0.0,0.0,0.0,13.0,0.0,58.7885,5.0,60.0,0.416666666666667,5.0,13.0,0.0,4.48148148148148,54.57,0.0,0.0,12.0,4.1522491349481,6.0,0.0,0.0
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,4.0,3.0,416.149989128113,6.31708,0.0,31.0,3.0,4.0,0.0,0.0,0.0,29.0,12.0,107.912,7.0,152.0,0.225806451612903,14.0,23.6586888657648,0.0,10.08,59.32,0.0,0.0,31.0,5.43751795461074,15.0,0.0,0.0
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,6.0,2.0,317.066992759705,3.0873,0.0,22.0,0.0,6.0,0.0,0.0,1.0,21.0,6.0,75.8302,3.0,108.0,0.136363636363636,9.0,17.3553719008264,1.0,7.05078125,73.21,0.0,1.0,22.0,4.05,10.0,1.0,1.0
+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%2C1-5H3,6.0,0.0,283.183997154236,4.2353,0.0,19.0,0.0,6.0,0.0,0.0,1.0,19.0,6.0,79.249,7.0,90.0,0.368421052631579,8.0,17.0526315789474,0.0,7.69526627218935,95.37,0.0,0.0,19.0,5.47919143876338,9.0,0.0,0.0
+InChI%3D1S%2FC6H13NO3S.Na%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%3B%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,3.0,0.0,166.136998176575,1.4497,0.0,11.0,3.0,4.0,2.0,1.0,0.0,11.0,0.0,39.7501,2.0,52.0,0.181818181818182,5.0,9.09090909090909,0.0,3.6,77.61,0.0,1.0,11.0,3.78698224852071,6.0,2.0,0.0
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,3.0,0.0,231.217000007629,4.7952,0.0,14.0,0.0,3.0,0.0,0.0,0.0,14.0,6.0,68.977,5.0,64.0,0.357142857142857,7.0,12.0714285714286,0.0,5.77777777777778,76.43,0.0,0.0,14.0,3.96,8.0,0.0,0.0
+InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,4.0,0.0,222.203996658325,3.2695,0.0,17.0,0.0,4.0,0.0,0.0,1.0,16.0,6.0,67.2758,2.0,78.0,0.117647058823529,8.0,12.4567474048443,0.0,6.07438016528926,67.12,0.0,1.0,17.0,3.49519890260631,9.0,1.0,1.0
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,3.0,1.0,337.224991798401,1.198,0.0,29.0,0.0,5.0,0.0,1.0,2.0,26.0,11.0,91.3241,4.0,144.0,0.137931034482759,12.0,19.3222354340071,1.0,7.78799351000541,69.81,0.0,1.0,29.0,3.56033324375168,13.0,2.0,0.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,2.0,0.0,172.14599609375,1.8584,0.0,16.0,0.0,2.0,0.0,0.0,3.0,14.0,0.0,52.5584,0.0,76.0,0.0,6.0,9.2421875,0.0,3.86776859504132,6.48,0.0,0.0,16.0,1.64828303850156,7.0,0.0,0.0
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,3.0,2.0,411.991991996765,4.3991,0.0,23.0,0.0,3.0,0.0,0.0,0.0,22.0,12.0,92.5108,5.0,112.0,0.217391304347826,9.0,18.3402646502836,0.0,7.71349862258953,46.53,0.0,1.0,23.0,4.30839002267574,10.0,1.0,1.0
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,6.0,0.0,211.044996261597,1.4807,0.0,13.0,0.0,6.0,0.0,0.0,0.0,14.0,0.0,48.4825,6.0,60.0,0.461538461538462,7.0,14.0,0.0,6.47750865051903,80.87,0.0,0.0,13.0,5.48096885813149,8.0,0.0,0.0
+InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,5.0,0.0,254.183994293213,2.9336,0.0,19.0,8.0,5.0,0.0,0.0,0.0,20.0,0.0,82.7198,15.0,78.0,0.789473684210526,16.0,20.0,2.0,15.39,88.2,0.0,3.0,19.0,19.0588235294118,17.0,2.0,0.0
+InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,3.0,0.0,276.205992698669,3.4492,0.0,23.0,3.0,3.0,0.0,0.0,0.0,22.0,0.0,85.846,5.0,116.0,0.217391304347826,11.0,18.3402646502836,0.0,6.85714285714286,43.37,0.0,0.0,23.0,3.44047080126754,12.0,0.0,0.0
+InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,5.0,3.0,363.205989837646,5.0033,0.0,28.0,2.0,5.0,0.0,0.0,1.0,27.0,12.0,91.712,10.0,132.0,0.357142857142857,17.0,23.280612244898,0.0,11.2534626038781,57.65,0.0,0.0,28.0,8.09951325040563,18.0,0.0,0.0
+InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,10.0,1.0,399.706993103027,2.9201,0.0,28.0,0.0,10.0,2.0,0.0,1.0,27.0,12.0,96.082,8.0,134.0,0.285714285714286,13.0,23.280612244898,1.0,10.6837606837607,148.45,0.0,2.0,28.0,6.77953825260299,14.0,2.0,1.0
+InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,10.0,0.0,366.249994277954,1.1927,0.0,27.0,0.0,10.0,2.0,0.0,1.0,26.0,12.0,88.31,6.0,130.0,0.222222222222222,12.0,22.2908093278464,1.0,9.97229916897507,164.57,0.0,2.0,27.0,6.26086956521739,13.0,2.0,1.0
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,1.0,0.0,172.14599609375,1.4936,0.0,15.0,0.0,1.0,0.0,0.0,0.0,14.0,11.0,62.3268,3.0,68.0,0.2,7.0,10.5155555555556,0.0,5.18559556786704,39.67,0.0,2.0,15.0,2.5344,8.0,1.0,0.0
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,1.0,3.0,315.20899105072,4.7381,0.0,26.0,0.0,2.0,0.0,0.0,1.0,24.0,18.0,87.557,3.0,128.0,0.115384615384615,10.0,18.7810650887574,0.0,7.70914127423823,22.0,0.0,0.0,26.0,4.41145833333333,11.0,0.0,0.0
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,4.0,4.0,350.614990234375,5.9812,0.0,25.0,0.0,2.0,0.0,0.0,0.0,24.0,12.0,82.961,6.0,122.0,0.24,11.0,20.3136,0.0,8.5895061728395,64.28,1.0,0.0,25.0,5.49702541914548,12.0,0.0,0.0
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,3.0,3.0,252.439993858337,1.1705,0.0,14.0,0.0,4.0,0.0,1.0,1.0,14.0,6.0,50.4555,3.0,66.0,0.214285714285714,7.0,12.0714285714286,0.0,5.18559556786704,62.25,0.0,0.0,14.0,3.59183673469388,8.0,1.0,0.0
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,6.0,0.0,168.059995651245,-1.4074,0.0,12.0,0.0,6.0,0.0,0.0,1.0,12.0,0.0,35.2562,2.0,58.0,0.166666666666667,5.0,10.0833333333333,0.0,3.80622837370242,107.22,0.0,4.0,12.0,1.8595041322314,6.0,4.0,4.0
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,2.0,0.0,130.081996917725,-0.3677,0.0,10.0,0.0,3.0,0.0,1.0,0.0,10.0,6.0,35.8714,1.0,46.0,0.1,4.0,8.1,0.0,3.40828402366864,66.15,0.0,1.0,10.0,1.99111111111111,5.0,1.0,0.0
+InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,5.0,3.0,331.164991378784,5.1946,0.0,25.0,3.0,1.0,0.0,0.0,0.0,24.0,6.0,84.316,8.0,124.0,0.32,8.0,20.3136,0.0,8.13148283418554,94.88,2.0,0.0,25.0,4.80340264650284,9.0,0.0,0.0
+InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,4.0,3.0,249.991993904114,0.2384,0.0,15.0,0.0,5.0,0.0,1.0,1.0,15.0,6.0,49.8159,3.0,72.0,0.2,7.0,13.0666666666667,0.0,5.36507936507936,88.27,0.0,1.0,15.0,3.2256,8.0,1.0,0.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,1.0,121.525997161865,1.9222,0.0,8.0,0.0,1.0,0.0,0.0,0.0,8.0,6.0,35.8644,0.0,36.0,0.0,4.0,6.125,0.0,2.52,26.02,0.0,1.0,8.0,1.8,5.0,0.0,0.0
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,4.0,531.637996673584,3.853,0.0,5.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,63.106,0.0,22.0,0.0,2.0,6.0,0.0,2.22222222222222,0.0,0.0,0.0,5.0,3.0,3.0,0.0,0.0
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,3.0,0.0,192.128994941711,1.8637,0.0,16.0,0.0,3.0,0.0,0.0,1.0,15.0,6.0,55.3,4.0,78.0,0.25,8.0,11.484375,0.0,4.47258979206049,38.83,0.0,0.0,16.0,1.96875,9.0,0.0,0.0
+InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,9.0,0.0,420.247989654541,-1.7881,1.0,35.0,1.0,9.0,0.0,0.0,0.0,32.0,6.0,111.3691,1.0,186.0,0.0285714285714286,10.0,25.1036734693878,1.0,8.29369797859691,182.82,0.0,7.0,35.0,3.37035123966942,11.0,6.0,4.0
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,4.0,0.0,102.992999076843,0.6726,0.0,5.0,0.0,3.0,0.0,1.0,0.0,6.0,0.0,21.4513,2.0,20.0,0.4,3.0,6.0,0.0,3.2,80.67,0.0,1.0,5.0,5.33333333333333,4.0,1.0,0.0
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,3.0,0.0,170.171998023987,2.9815,0.0,11.0,2.0,3.0,0.0,0.0,0.0,12.0,0.0,55.683,7.0,46.0,0.636363636363636,6.0,12.0,0.0,7.63888888888889,45.61,0.0,0.0,11.0,5.32544378698225,7.0,0.0,0.0
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,5.0,3.0,319.153991699219,5.1914,0.0,23.0,0.0,1.0,0.0,0.0,0.0,23.0,6.0,81.839,6.0,116.0,0.260869565217391,7.0,21.0434782608696,0.0,7.92,94.88,2.0,0.0,23.0,4.98866213151927,8.0,0.0,0.0
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,5.0,345.418991088867,6.4955,0.0,20.0,0.0,0.0,0.0,0.0,0.0,19.0,12.0,85.037,3.0,98.0,0.15,9.0,15.39,0.0,6.18549346016647,0.0,0.0,0.0,20.0,3.98615916955017,10.0,0.0,0.0
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,5.0,0.0,228.187996864319,2.3642,0.0,17.0,0.0,5.0,2.0,0.0,1.0,16.0,6.0,54.7336,1.0,86.0,0.0588235294117647,6.0,12.4567474048443,0.0,4.3491124260355,74.86,0.0,1.0,17.0,2.20415224913495,7.0,1.0,0.0
+InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,3.0,0.0,324.249991416931,5.76050000000001,0.0,28.0,3.0,3.0,0.0,0.0,0.0,26.0,12.0,102.946,7.0,136.0,0.25,14.0,20.7270408163265,0.0,9.0,35.53,0.0,0.0,28.0,5.09342560553633,15.0,0.0,0.0
+InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,4.0,0.0,182.11799621582,1.7548,0.0,15.0,0.0,4.0,0.0,0.0,1.0,14.0,10.0,52.8265,2.0,70.0,0.133333333333333,7.0,10.5155555555556,0.0,4.68,70.5,0.0,2.0,15.0,2.5344,8.0,2.0,1.0
+InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,8.0,1.0,345.682994842529,2.0595,0.0,24.0,0.0,8.0,2.0,0.0,1.0,23.0,12.0,81.9805,4.0,116.0,0.166666666666667,11.0,19.3263888888889,1.0,8.39273356401384,138.27,0.0,2.0,24.0,5.5,12.0,2.0,1.0
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,3.0,0.0,168.106995582581,1.959,1.0,13.0,1.0,3.0,0.0,0.0,0.0,13.0,6.0,48.6803,4.0,58.0,0.307692307692308,8.0,11.0769230769231,0.0,5.671875,46.53,0.0,1.0,13.0,3.7037037037037,9.0,1.0,0.0
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,4.0,137.36799621582,2.2836,0.0,4.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,21.398,0.0,20.0,0.0,1.0,5.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,3.0,3.0,221.116993904114,2.8125,0.0,16.0,0.0,3.0,0.0,0.0,0.0,16.0,6.0,54.8548,3.0,78.0,0.1875,7.0,14.0625,1.0,5.55765595463138,35.83,0.0,1.0,16.0,4.42361111111111,8.0,1.0,1.0
+InChI%3D1S%2FC48H72O14%2Fc1-11-25%282%2943-28%285%2917-18-47%2862-43%2923-34-20-33%2861-47%2916-15-27%284%2942%2826%283%2913-12-14-32-24-55-45-40%2849%2929%286%2919-35%2846%2851%2958-34%2948%2832%2C45%2952%2959-39-22-37%2854-10%2944%2831%288%2957-39%2960-38-21-36%2853-9%2941%2850%2930%287%2956-38%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C33-45%2C49-50%2C52H%2C11%2C16%2C20-24H2%2C1-10H3%2Ft25-%2C26-%2C28-%2C30-%2C31-%2C33%2B%2C34-%2C35-%2C36-%2C37-%2C38-%2C39-%2C40%2B%2C41-%2C42-%2C43%2B%2C44-%2C45%3F%2C47%2B%2C48%3F%2Fm0%2Fs1,14.0,0.0,800.51397895813,5.3774,0.0,68.0,5.0,14.0,0.0,0.0,6.0,62.0,0.0,227.3054,8.0,340.0,0.117647058823529,21.0,49.8923010380623,0.0,21.1072664359862,170.06,0.0,3.0,68.0,10.6835672249887,22.0,3.0,3.0
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,4.0,0.0,223.194000244141,4.4174,0.0,12.0,2.0,4.0,0.0,0.0,0.0,13.0,0.0,64.7305,8.0,52.0,0.666666666666667,7.0,13.0,0.0,7.40816326530612,86.71,0.0,0.0,12.0,6.12244897959184,8.0,0.0,0.0
+InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,3.0,2.0,242.139993667603,2.87488,0.0,20.0,0.0,3.0,0.0,0.0,2.0,18.0,11.0,57.1467,1.0,100.0,0.05,7.0,13.005,0.0,4.83555555555556,58.04,0.0,1.0,20.0,2.4,8.0,1.0,0.0
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,5.0,0.0,173.08899974823,2.0803,0.0,9.0,0.0,5.0,0.0,0.0,0.0,10.0,0.0,43.8683,3.0,42.0,0.333333333333333,4.0,10.0,0.0,4.0,94.0,0.0,1.0,9.0,3.70247933884298,5.0,1.0,1.0
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,4.0,4.0,354.602990150452,3.946,0.0,25.0,0.0,3.0,0.0,1.0,0.0,24.0,12.0,76.809,5.0,124.0,0.2,11.0,20.3136,0.0,8.13148283418554,95.18,1.0,0.0,25.0,5.25,12.0,1.0,0.0
+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%29,3.0,0.0,190.136995315552,2.7624,0.0,16.0,0.0,3.0,0.0,0.0,0.0,15.0,11.0,60.5638,2.0,74.0,0.125,7.0,11.484375,0.0,5.36507936507936,41.82,0.0,1.0,16.0,2.76543209876543,8.0,1.0,1.0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,1.0,107.518997192383,2.34,0.0,7.0,0.0,0.0,0.0,0.0,0.0,7.0,6.0,31.452,0.0,30.0,0.0,3.0,5.14285714285714,0.0,2.34375,0.0,0.0,0.0,7.0,1.5,4.0,0.0,0.0
+InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,2.0,0.0,336.260991096497,4.1724,0.0,30.0,19.0,3.0,0.0,1.0,0.0,27.0,0.0,105.3153,4.0,154.0,0.133333333333333,13.0,20.28,0.0,7.35626980534178,60.36,0.0,1.0,30.0,3.33615504566719,14.0,2.0,1.0
+InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,6.0,1.0,369.678991317749,4.2389,0.0,29.0,0.0,7.0,0.0,0.0,1.0,27.0,17.0,101.241,8.0,136.0,0.275862068965517,14.0,21.7027348394768,0.0,10.6837606837607,65.82,0.0,0.0,29.0,5.75778546712803,15.0,0.0,0.0
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,4.0,3.0,249.372995376587,2.1609,0.0,11.0,0.0,4.0,0.0,0.0,0.0,12.0,0.0,47.9213,4.0,56.0,0.363636363636364,4.0,12.0,0.0,3.80622837370242,65.57,0.0,1.0,11.0,2.77777777777778,5.0,1.0,1.0
+InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,6.0,0.0,272.178994178772,2.7904,0.0,22.0,2.0,7.0,0.0,0.0,1.0,21.0,10.0,81.7026,6.0,102.0,0.272727272727273,10.0,17.3553719008264,0.0,8.58501783590963,92.23,0.0,2.0,22.0,4.48753462603878,11.0,2.0,2.0
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,5.0,4.0,342.595991134644,5.0234,0.0,23.0,1.0,1.0,0.0,0.0,0.0,23.0,6.0,82.312,8.0,112.0,0.347826086956522,8.0,21.0434782608696,0.0,8.90909090909091,94.88,2.0,0.0,23.0,5.5,9.0,0.0,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.0,0.0,122.105997085571,2.194,0.0,10.0,0.0,1.0,0.0,0.0,0.0,10.0,6.0,45.0654,0.0,48.0,0.0,4.0,8.1,0.0,2.93877551020408,26.02,0.0,1.0,10.0,1.75,5.0,0.0,0.0
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,4.0,120.912996292114,2.0143,0.0,4.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,16.653,0.0,20.0,0.0,1.0,5.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,3.0,2.0,319.1059923172,4.0676,0.0,24.0,0.0,3.0,0.0,0.0,1.0,22.0,18.0,87.0368,3.0,116.0,0.125,8.0,16.84375,0.0,7.26643598615917,46.01,0.0,1.0,24.0,3.44047080126754,9.0,1.0,1.0
+InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,3.0,1.0,225.589994430542,2.5779,0.0,17.0,2.0,3.0,0.0,0.0,1.0,16.0,6.0,59.5152,2.0,84.0,0.117647058823529,7.0,12.4567474048443,0.0,4.704,29.54,0.0,0.0,17.0,2.65140478668054,8.0,0.0,0.0
+InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,3.0,1.0,337.224991798401,0.948800000000001,0.0,30.0,0.0,5.0,0.0,1.0,3.0,26.0,11.0,89.1661,3.0,154.0,0.1,11.0,18.0555555555556,1.0,6.51878678134903,69.81,0.0,1.0,30.0,2.78260869565217,12.0,2.0,0.0
+InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,2.0,0.0,232.200994491577,3.4368,0.0,21.0,0.0,2.0,0.0,0.0,1.0,19.0,12.0,74.6884,2.0,100.0,0.0952380952380952,9.0,13.9591836734694,0.0,6.18549346016647,6.48,0.0,0.0,21.0,2.88,10.0,0.0,0.0
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,5.0,0.0,200.104994773865,1.3702,3.0,15.0,1.0,5.0,0.0,0.0,0.0,15.0,6.0,52.0099,4.0,70.0,0.266666666666667,8.0,13.0666666666667,0.0,5.915,86.99,0.0,3.0,15.0,3.5,9.0,3.0,0.0
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,6.0,0.0,253.130997657776,3.6647,0.0,16.0,0.0,4.0,0.0,0.0,0.0,16.0,6.0,64.421,5.0,76.0,0.3125,8.0,14.0625,0.0,6.07438016528926,115.41,1.0,0.0,16.0,4.0768,9.0,0.0,0.0
+InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,5.0,4.0,362.62598991394,4.4864,0.0,26.0,0.0,5.0,0.0,0.0,1.0,25.0,12.0,82.871,7.0,126.0,0.269230769230769,14.0,21.301775147929,0.0,9.27392257121987,57.65,0.0,0.0,26.0,6.2823147647377,15.0,0.0,0.0
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,4.0,4.0,325.917991638184,3.8734,0.0,18.0,0.0,4.0,0.0,0.0,0.0,18.0,6.0,69.161,4.0,88.0,0.222222222222222,8.0,16.0555555555556,0.0,6.43786982248521,52.6,0.0,0.0,18.0,2.96296296296296,9.0,0.0,0.0
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,2.0,0.0,142.09299659729,-0.3325,1.0,11.0,0.0,2.0,0.0,0.0,0.0,11.0,6.0,42.9557,2.0,50.0,0.181818181818182,6.0,9.09090909090909,0.0,4.13265306122449,68.1,0.0,3.0,11.0,2.5,7.0,2.0,1.0
+InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,2.0,0.0,212.162994384766,3.1312,0.0,19.0,0.0,2.0,0.0,0.0,1.0,17.0,12.0,67.113,4.0,88.0,0.210526315789474,8.0,12.0554016620499,0.0,5.76,21.76,0.0,0.0,19.0,2.87970615243343,9.0,0.0,0.0
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,3.0,0.0,144.088996887207,2.0086,0.0,11.0,0.0,1.0,0.0,0.0,0.0,11.0,6.0,44.4134,1.0,52.0,0.0909090909090909,5.0,9.09090909090909,0.0,3.6,71.84,1.0,1.0,11.0,2.21453287197232,6.0,0.0,0.0
+InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,5.0,1.0,352.695997238159,4.8867,0.0,22.0,0.0,7.0,0.0,0.0,1.0,21.0,10.0,90.838,7.0,106.0,0.318181818181818,10.0,17.3553719008264,0.0,7.51300728407908,120.8,0.0,0.0,22.0,4.2603550295858,11.0,0.0,0.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,3.0,0.0,144.08499622345,1.1788,1.0,11.0,0.0,3.0,0.0,0.0,0.0,11.0,6.0,39.4463,2.0,50.0,0.181818181818182,6.0,9.09090909090909,0.0,4.13265306122449,46.53,0.0,1.0,11.0,2.5,7.0,1.0,0.0
+InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,6.0,0.0,321.208995819092,4.5402,0.0,22.0,0.0,6.0,0.0,0.0,0.0,22.0,6.0,92.0302,9.0,104.0,0.409090909090909,9.0,20.0454545454545,0.0,9.33333333333333,98.69,0.0,1.0,22.0,6.97887970615243,10.0,1.0,0.0
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,6.0,0.0,220.146995544434,1.2198,0.0,17.0,0.0,6.0,0.0,0.0,1.0,17.0,6.0,65.544,4.0,82.0,0.235294117647059,7.0,15.0588235294118,0.0,6.25,58.56,0.0,0.0,17.0,4.0,8.0,0.0,0.0
+InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,6.0,0.0,384.257989883423,4.27260000000001,0.0,30.0,16.0,6.0,0.0,0.0,1.0,30.0,0.0,118.2654,20.0,130.0,0.666666666666667,23.0,28.0333333333333,0.0,18.56,96.22,0.0,3.0,30.0,13.9171597633136,24.0,3.0,3.0
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,3.0,0.0,134.073997497559,1.1599,0.0,10.0,0.0,2.0,0.0,0.0,1.0,10.0,5.0,36.767,1.0,48.0,0.1,4.0,8.1,0.0,2.93877551020408,63.64,1.0,0.0,10.0,1.55017301038062,5.0,0.0,0.0
+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%29,3.0,1.0,248.014995574951,1.9908,1.0,14.0,1.0,4.0,0.0,0.0,1.0,14.0,6.0,57.6008,2.0,68.0,0.142857142857143,6.0,12.0714285714286,0.0,4.68,55.12,0.0,1.0,14.0,2.34319526627219,7.0,1.0,0.0
+InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,4.0,4.0,645.861989021301,7.46098,0.0,32.0,3.0,4.0,0.0,0.0,0.0,30.0,12.0,130.392,8.0,160.0,0.25,14.0,24.638671875,0.0,9.86805555555556,59.32,0.0,0.0,32.0,5.50676378772112,15.0,0.0,0.0
+InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,6.0,1.0,245.584995269775,0.5846,0.0,18.0,0.0,4.0,0.0,0.0,2.0,17.0,6.0,59.2281,4.0,84.0,0.222222222222222,9.0,13.4320987654321,2.0,6.25,86.34,1.0,1.0,18.0,4.0,10.0,1.0,0.0
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.0,11.0,510.092987060547,5.8616,0.0,25.0,0.0,0.0,0.0,0.0,0.0,21.0,0.0,92.452,0.0,164.0,0.0,5.0,13.44,0.0,2.22222222222222,0.0,0.0,0.0,25.0,0.473372781065089,6.0,0.0,0.0
+InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,6.0,0.0,297.190997123718,3.5942,0.0,21.0,0.0,7.0,0.0,0.0,1.0,20.0,11.0,79.75,7.0,98.0,0.333333333333333,10.0,16.3718820861678,0.0,7.85204081632653,100.3,0.0,0.0,21.0,4.76470588235294,11.0,0.0,0.0
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,2.0,4.0,265.913993835449,4.04356,0.0,14.0,0.0,2.0,0.0,0.0,0.0,14.0,6.0,55.912,0.0,68.0,0.0,5.0,12.0714285714286,0.0,4.68,47.58,0.0,0.0,14.0,2.02040816326531,6.0,0.0,0.0
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,5.0,0.0,200.177997589111,2.3119,0.0,13.0,3.0,5.0,0.0,0.0,0.0,14.0,0.0,62.3448,5.0,60.0,0.384615384615385,7.0,14.0,0.0,6.47750865051903,79.48,0.0,1.0,13.0,6.1875,8.0,1.0,1.0
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,3.0,2.0,300.278993606567,2.2549,0.0,24.0,0.0,3.0,0.0,0.0,1.0,22.0,17.0,77.7782,4.0,116.0,0.166666666666667,9.0,16.84375,0.0,7.26643598615917,30.71,0.0,0.0,24.0,3.92561983471074,10.0,0.0,0.0
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.0,8.0,403.733989715576,5.6828,0.0,20.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,81.216,0.0,114.0,0.0,5.0,13.005,0.0,3.17896274653031,0.0,0.0,0.0,20.0,0.998959417273673,6.0,0.0,0.0
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,4.0,3.0,292.5299949646,3.1964,0.0,17.0,0.0,4.0,0.0,0.0,1.0,16.0,6.0,62.6032,2.0,86.0,0.117647058823529,6.0,12.4567474048443,0.0,4.3491124260355,62.68,0.0,0.0,17.0,2.48828125,7.0,0.0,0.0
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,1.0,0.0,88.0649976730347,1.5196,0.0,7.0,3.0,1.0,0.0,0.0,0.0,7.0,0.0,28.092,0.0,30.0,0.0,3.0,5.14285714285714,0.0,2.34375,17.07,0.0,0.0,7.0,1.5,4.0,0.0,0.0
+InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,3.0,2.0,302.650992393494,3.5533,0.0,24.0,0.0,3.0,0.0,0.0,1.0,22.0,18.0,81.9848,3.0,116.0,0.125,8.0,16.84375,0.0,7.26643598615917,46.01,0.0,1.0,24.0,3.44047080126754,9.0,1.0,1.0
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,4.0,3.0,360.542991638184,4.6024,0.0,24.0,1.0,5.0,0.0,0.0,1.0,23.0,11.0,91.852,8.0,112.0,0.333333333333333,11.0,19.3263888888889,0.0,9.474609375,47.36,0.0,0.0,24.0,5.5,12.0,0.0,0.0
+InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,8.0,0.0,386.257990837097,4.09318,0.0,32.0,0.0,8.0,0.0,0.0,1.0,30.0,18.0,106.781,8.0,148.0,0.25,13.0,24.638671875,0.0,12.8888888888889,103.56,0.0,0.0,32.0,6.99768595041322,14.0,0.0,0.0
+InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,3.0,2.0,309.090992927551,3.99,0.0,22.0,3.0,4.0,0.0,0.0,1.0,21.0,11.0,86.1128,4.0,108.0,0.181818181818182,8.0,17.3553719008264,0.0,7.05078125,50.94,0.0,1.0,22.0,4.48753462603878,9.0,1.0,1.0
+InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,3.0,3.0,238.436994552612,0.9875,0.0,13.0,0.0,4.0,0.0,1.0,1.0,13.0,6.0,48.6964,1.0,64.0,0.0769230769230769,5.0,11.0769230769231,0.0,4.02216066481994,79.04,0.0,1.0,13.0,2.08333333333333,6.0,1.0,0.0
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,4.0,3.0,292.5299949646,2.8514,0.0,17.0,0.0,4.0,0.0,0.0,1.0,16.0,0.0,62.8682,2.0,86.0,0.117647058823529,6.0,12.4567474048443,0.0,4.3491124260355,62.68,0.0,0.0,17.0,2.48828125,7.0,0.0,0.0
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,2.0,0.0,284.228992462158,5.6705,2.0,24.0,0.0,2.0,0.0,0.0,0.0,23.0,12.0,96.5196,4.0,120.0,0.166666666666667,9.0,19.3263888888889,0.0,7.48611111111111,40.46,0.0,2.0,24.0,4.15879017013232,10.0,2.0,0.0
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,10.0,0.0,470.291989326477,7.4685,1.0,39.0,0.0,6.0,0.0,0.0,0.0,36.0,23.0,135.6946,7.0,188.0,0.179487179487179,15.0,28.9940828402367,0.0,13.3752066115702,178.41,2.0,2.0,39.0,7.15856633514731,16.0,2.0,1.0
+InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,3.0,2.0,297.079993247986,3.6629,0.0,21.0,3.0,4.0,0.0,0.0,1.0,20.0,11.0,79.9058,6.0,100.0,0.285714285714286,8.0,16.3718820861678,0.0,7.31985731272295,50.94,0.0,1.0,21.0,4.25,9.0,1.0,1.0
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,1.0,1.0,171.561995506287,3.3431,1.0,12.0,0.0,1.0,0.0,0.0,0.0,12.0,6.0,51.8168,1.0,60.0,0.0833333333333333,5.0,10.0833333333333,0.0,3.39506172839506,20.23,0.0,1.0,12.0,2.49307479224377,6.0,1.0,0.0
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,4.0,0.0,208.127994537354,2.04,0.0,16.0,0.0,4.0,0.0,0.0,0.0,16.0,6.0,58.355,6.0,72.0,0.375,8.0,14.0625,0.0,7.35,52.6,0.0,0.0,16.0,4.0768,9.0,0.0,0.0
+InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,2.0,3.0,250.44399356842,1.7755,0.0,14.0,0.0,3.0,0.0,1.0,0.0,14.0,6.0,52.6605,3.0,66.0,0.214285714285714,7.0,12.0714285714286,0.0,5.18559556786704,49.36,0.0,0.0,14.0,3.59183673469388,8.0,1.0,0.0
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0,1.0,109.5149974823,0.9314,0.0,6.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,33.6194,2.0,28.0,0.333333333333333,3.0,7.0,1.0,2.34375,0.0,0.0,0.0,6.0,6.0,4.0,0.0,0.0
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,2.0,1.0,191.548995018005,0.857199999999999,0.0,13.0,0.0,3.0,0.0,1.0,0.0,13.0,6.0,47.2355,3.0,60.0,0.230769230769231,6.0,11.0769230769231,0.0,5.0242214532872,49.36,0.0,0.0,13.0,3.7037037037037,7.0,1.0,0.0
+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%29,4.0,0.0,206.135994911194,2.3227,0.0,17.0,0.0,4.0,0.0,0.0,1.0,16.0,6.0,61.4688,2.0,84.0,0.117647058823529,7.0,12.4567474048443,0.0,4.704,51.05,0.0,1.0,17.0,2.83111111111111,8.0,1.0,1.0
+InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,2.0,0.0,222.181994438171,2.9067,0.0,19.0,0.0,2.0,0.0,0.0,0.0,18.0,12.0,73.421,4.0,88.0,0.210526315789474,7.0,14.409972299169,0.0,6.9632,20.31,0.0,0.0,19.0,3.75,8.0,0.0,0.0
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.0,0.0,122.105997085571,0.8595,0.0,10.0,0.0,0.0,0.0,0.0,0.0,10.0,6.0,44.6301,2.0,44.0,0.2,5.0,8.1,0.0,4.0,27.64,0.0,1.0,10.0,3.11111111111111,6.0,0.0,0.0
+InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,2.0,0.0,404.338989257812,8.696,0.0,33.0,4.0,2.0,0.0,0.0,0.0,33.0,0.0,143.936,10.0,152.0,0.303030303030303,21.0,31.030303030303,0.0,16.6316928069227,26.3,0.0,0.0,33.0,13.0375735626981,22.0,0.0,0.0
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,4.0,0.0,178.14799785614,1.2099,0.0,13.0,0.0,4.0,2.0,0.0,1.0,12.0,6.0,40.029,0.0,66.0,0.0,4.0,8.59171597633136,0.0,2.75,75.11,0.0,1.0,13.0,1.33136094674556,5.0,1.0,1.0
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,2.0,2.0,214.99099445343,1.3655,0.0,13.0,0.0,3.0,0.0,1.0,0.0,13.0,6.0,48.031,2.0,62.0,0.153846153846154,4.0,11.0769230769231,0.0,4.48148148148148,49.36,0.0,0.0,13.0,2.26843100189036,5.0,1.0,0.0
+InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,5.0,0.0,298.257994651794,3.2731,0.0,23.0,4.0,5.0,0.0,0.0,1.0,22.0,0.0,89.4827,6.0,106.0,0.260869565217391,11.0,18.3402646502836,0.0,9.33333333333333,80.7,0.0,1.0,23.0,4.99671268902038,12.0,1.0,0.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,4.0,0.0,108.055997848511,-0.1122,2.0,8.0,0.0,4.0,0.0,0.0,1.0,8.0,6.0,25.3616,0.0,36.0,0.0,4.0,6.125,0.0,2.52,66.24,0.0,2.0,8.0,1.8,5.0,2.0,0.0
+InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,2.0,0.0,198.159995079041,3.8307,0.0,17.0,0.0,2.0,0.0,0.0,1.0,16.0,6.0,65.5829,2.0,84.0,0.117647058823529,8.0,12.4567474048443,0.0,4.704,21.26,0.0,1.0,17.0,2.83111111111111,9.0,1.0,0.0
+InChI%3D1S%2FC14H7ClF3NO5.Na%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%3B%2Fh1-6H%2C%28H%2C20%2C21%29%3B%2Fq%3B%2B1%2Fp-1,4.0,4.0,354.602990150452,3.946,0.0,25.0,0.0,3.0,0.0,1.0,0.0,24.0,12.0,76.809,5.0,124.0,0.2,11.0,20.3136,0.0,8.13148283418554,95.18,1.0,0.0,25.0,5.25,12.0,1.0,0.0
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,3.0,4.0,294.598992347717,2.9464,0.0,21.0,0.0,4.0,0.0,0.0,1.0,20.0,12.0,69.3927,3.0,104.0,0.142857142857143,9.0,16.3718820861678,0.0,6.40582726326743,46.92,0.0,1.0,21.0,3.62130177514793,10.0,1.0,0.0
+InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,4.0,2.0,325.089992523193,3.6534,0.0,24.0,2.0,5.0,0.0,0.0,2.0,22.0,11.0,83.895,5.0,116.0,0.208333333333333,9.0,16.84375,0.0,7.26643598615917,49.17,0.0,0.0,24.0,3.75308641975309,10.0,0.0,0.0
+InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,3.0,2.0,323.089991569519,4.1809,0.0,23.0,0.0,3.0,0.0,0.0,0.0,22.0,12.0,87.1308,5.0,112.0,0.217391304347826,9.0,18.3402646502836,0.0,7.71349862258953,46.53,0.0,1.0,23.0,4.30839002267574,10.0,1.0,1.0
+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%2C1-3H3,3.0,1.0,249.611993789673,2.9871,0.0,18.0,0.0,3.0,0.0,0.0,0.0,18.0,6.0,75.28,7.0,82.0,0.388888888888889,6.0,16.0555555555556,0.0,8.22684310018904,29.54,0.0,0.0,18.0,3.99583766909469,7.0,0.0,0.0
+InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,3.0,2.0,273.053993225098,3.3479,0.0,20.0,3.0,3.0,0.0,0.0,1.0,18.0,6.0,66.5862,1.0,108.0,0.05,6.0,13.005,0.0,3.76470588235294,37.38,0.0,0.0,20.0,1.47635524798155,7.0,0.0,0.0
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,7.0,368.280990600586,5.2415,0.0,19.0,0.0,0.0,0.0,0.0,0.0,17.0,0.0,76.098,0.0,108.0,0.0,5.0,12.0554016620499,0.0,2.93877551020408,0.0,0.0,0.0,19.0,0.900890548692904,6.0,0.0,0.0
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,2.0,2.0,227.001994132996,1.5106,0.0,14.0,0.0,3.0,0.0,1.0,0.0,14.0,6.0,52.2455,3.0,66.0,0.214285714285714,7.0,12.0714285714286,0.0,5.18559556786704,49.36,0.0,0.0,14.0,3.59183673469388,8.0,1.0,0.0
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,6.0,0.0,144.184001922607,-0.1902,0.0,7.0,0.0,6.0,0.0,0.0,0.0,8.0,0.0,39.6968,3.0,30.0,0.428571428571429,4.0,8.0,2.0,3.9375,149.36,0.0,6.0,7.0,7.2,5.0,6.0,0.0
+InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,17.0,0.0,862.517977714539,1.1966,0.0,69.0,4.0,17.0,0.0,0.0,4.0,66.0,0.0,240.8297,13.0,344.0,0.188405797101449,24.0,58.5696282293636,1.0,25.0956734847771,239.87,0.0,6.0,69.0,14.5880490700435,25.0,6.0,5.0
+InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,5.0,0.0,234.145994186401,2.2152,0.0,18.0,2.0,5.0,0.0,0.0,1.0,18.0,6.0,65.384,8.0,80.0,0.444444444444444,12.0,16.0555555555556,0.0,8.99173553719008,65.49,0.0,0.0,18.0,5.68047337278106,13.0,0.0,0.0
+InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,4.0,0.0,180.129997253418,-0.66072,0.0,15.0,0.0,4.0,0.0,0.0,1.0,14.0,6.0,48.7105,1.0,72.0,0.0666666666666667,7.0,10.5155555555556,0.0,4.24489795918367,117.6,0.0,4.0,15.0,2.17283950617284,8.0,3.0,0.0
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,9.0,0.0,662.459982872009,5.0378,0.0,57.0,12.0,9.0,0.0,0.0,2.0,52.0,0.0,198.8427,9.0,280.0,0.157894736842105,21.0,41.6288088642659,1.0,18.5077660037741,103.19,0.0,1.0,57.0,9.10374554102259,22.0,1.0,0.0
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,4.0,0.0,326.245991706848,5.26898000000001,0.0,28.0,6.0,4.0,0.0,0.0,0.0,26.0,12.0,98.456,6.0,140.0,0.214285714285714,12.0,20.7270408163265,0.0,8.16326530612245,59.32,0.0,0.0,28.0,4.07756232686981,13.0,0.0,0.0
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,1.0,2.0,168.989995956421,2.86508,0.0,10.0,0.0,1.0,0.0,0.0,0.0,10.0,6.0,41.177,0.0,46.0,0.0,4.0,8.1,0.0,3.40828402366864,23.79,0.0,0.0,10.0,1.75,5.0,0.0,0.0
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0,6.0,356.849990844727,5.2702,0.0,21.0,1.0,0.0,0.0,0.0,0.0,18.0,0.0,78.054,0.0,120.0,0.0,5.0,11.7959183673469,0.0,2.86127547666009,0.0,0.0,0.0,21.0,0.855424370683894,6.0,0.0,0.0
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,3.0,0.0,228.256999015808,2.5746,0.0,17.0,0.0,5.0,0.0,0.0,2.0,15.0,15.0,63.805,0.0,84.0,0.0,7.0,10.1730103806228,0.0,3.7856,99.33,0.0,0.0,17.0,1.85123966942149,8.0,0.0,0.0
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,3.0,207.271997451782,2.2986,0.0,3.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,27.495,0.0,12.0,0.0,1.0,4.0,0.0,1.33333333333333,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,3.0,1.0,201.575996398926,0.6209,0.0,14.0,0.0,3.0,0.0,0.0,1.0,14.0,6.0,54.7514,2.0,64.0,0.142857142857143,7.0,12.0714285714286,0.0,5.77777777777778,69.19,0.0,2.0,14.0,4.38781163434903,8.0,2.0,0.0
+InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,2.0,3.0,330.532991409302,5.2059,0.0,22.0,0.0,2.0,0.0,0.0,0.0,21.0,12.0,88.121,5.0,106.0,0.227272727272727,11.0,17.3553719008264,0.0,7.51300728407908,18.46,0.0,0.0,22.0,4.48753462603878,12.0,0.0,0.0
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,1.0,6.0,372.848990440369,4.4814,0.0,23.0,1.0,1.0,0.0,0.0,1.0,19.0,0.0,77.575,0.0,134.0,0.0,5.0,11.6370510396975,0.0,2.68698347107438,12.53,0.0,0.0,23.0,0.757396449704142,6.0,0.0,0.0
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,1.0,109.5149974823,0.9314,0.0,6.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,33.6194,2.0,28.0,0.333333333333333,3.0,7.0,1.0,2.34375,0.0,0.0,0.0,6.0,6.0,4.0,0.0,0.0
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,3.0,0.0,170.171998023987,2.6734,0.0,12.0,2.0,3.0,0.0,0.0,1.0,12.0,0.0,51.3492,3.0,52.0,0.25,6.0,10.0833333333333,0.0,5.61224489795918,45.61,0.0,0.0,12.0,3.515625,7.0,0.0,0.0
+InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,5.0,0.0,308.207992553711,4.0218,0.0,25.0,2.0,6.0,0.0,0.0,1.0,24.0,11.0,91.9362,8.0,120.0,0.32,10.0,20.3136,0.0,9.08734693877551,73.59,0.0,1.0,25.0,4.60117700316885,11.0,1.0,0.0
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,5.0,1.0,333.710993766785,4.0041,0.0,23.0,2.0,5.0,0.0,0.0,0.0,23.0,0.0,96.3467,9.0,104.0,0.391304347826087,14.0,21.0434782608696,0.0,11.5362663495838,80.7,0.0,1.0,23.0,7.18367346938776,15.0,1.0,0.0
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,4.0,0.0,324.271993637085,4.7849,0.0,25.0,2.0,4.0,0.0,0.0,0.0,24.0,6.0,95.9615,7.0,118.0,0.28,13.0,20.3136,0.0,9.62975778546713,63.97,0.0,0.0,25.0,6.68244575936884,14.0,0.0,0.0
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,5.0,1.0,346.642994880676,5.0817,0.0,23.0,0.0,6.0,0.0,0.0,1.0,22.0,11.0,90.622,6.0,112.0,0.260869565217391,10.0,18.3402646502836,0.0,7.71349862258953,99.8,0.0,0.0,23.0,4.30839002267574,11.0,0.0,0.0
+InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,5.0,1.0,345.652991294861,4.6039,0.0,27.0,0.0,6.0,0.0,0.0,1.0,25.0,16.0,92.258,7.0,128.0,0.259259259259259,15.0,19.7530864197531,0.0,9.27392257121987,70.79,0.0,0.0,27.0,5.48960302457467,16.0,0.0,0.0
+InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,2.0,0.0,264.267995834351,2.8873,0.0,22.0,0.0,1.0,0.0,0.0,1.0,20.0,12.0,85.2199,3.0,106.0,0.136363636363636,7.0,14.9173553719008,1.0,6.40582726326743,32.98,0.0,1.0,22.0,3.12244897959184,8.0,1.0,0.0
+InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,5.0,0.0,412.318989753723,6.6296,0.0,36.0,0.0,5.0,0.0,0.0,1.0,33.0,18.0,134.1029,8.0,174.0,0.222222222222222,12.0,26.0740740740741,0.0,11.8231449442522,59.59,0.0,2.0,36.0,5.55555555555556,13.0,2.0,0.0
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,5.0,0.0,263.214999198914,4.2636,0.0,16.0,0.0,5.0,0.0,0.0,0.0,16.0,6.0,72.117,5.0,76.0,0.3125,8.0,14.0625,0.0,6.07438016528926,94.89,0.0,0.0,16.0,3.76923076923077,9.0,0.0,0.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,1.0,0.0,92.0529975891113,1.0921,0.0,7.0,0.0,2.0,0.0,0.0,1.0,7.0,5.0,24.0955,1.0,30.0,0.142857142857143,3.0,5.14285714285714,0.0,2.34375,30.21,0.0,0.0,7.0,1.18518518518519,4.0,0.0,0.0
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,1.0,7.0,384.279990196228,4.4527,0.0,21.0,0.0,1.0,0.0,0.0,1.0,18.0,0.0,75.619,0.0,122.0,0.0,5.0,11.7959183673469,0.0,2.72,12.53,0.0,0.0,21.0,0.783673469387755,6.0,0.0,0.0
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,1.0,0.0,124.097996711731,2.3218,0.0,10.0,3.0,1.0,0.0,0.0,0.0,10.0,0.0,41.779,0.0,50.0,0.0,3.0,8.1,0.0,2.56,17.07,0.0,0.0,10.0,2.28571428571429,4.0,0.0,0.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,2.0,0.0,114.082997322083,1.2774,0.0,9.0,0.0,2.0,0.0,0.0,0.0,9.0,6.0,37.4064,1.0,40.0,0.111111111111111,5.0,7.11111111111111,0.0,3.2396694214876,35.25,0.0,1.0,9.0,2.0,6.0,0.0,0.0
+InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,7.0,0.0,269.198999404907,2.8301,0.0,15.0,0.0,7.0,0.0,0.0,0.0,16.0,0.0,72.0123,9.0,66.0,0.6,10.0,16.0,0.0,9.07407407407407,128.53,0.0,1.0,15.0,7.8641975308642,11.0,1.0,1.0
+InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,6.0,0.0,670.577987670898,7.1504,0.0,54.0,0.0,8.0,4.0,2.0,0.0,50.0,24.0,198.2655,13.0,264.0,0.240740740740741,21.0,41.1694101508916,1.0,18.5562130177515,142.08,0.0,1.0,54.0,11.2753019575177,22.0,3.0,0.0
+InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,3.0,0.0,169.031997680664,-2.3629,0.0,10.0,0.0,4.0,0.0,2.0,0.0,11.0,0.0,39.7369,4.0,48.0,0.4,5.0,11.0,0.0,4.13265306122449,114.88,0.0,2.0,10.0,6.4,6.0,2.0,0.0
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,1.0,6.0,372.848990440369,3.6169,0.0,24.0,0.0,1.0,0.0,0.0,1.0,19.0,0.0,75.941,0.0,146.0,0.0,5.0,10.6875,0.0,2.16659725114536,12.53,0.0,0.0,24.0,0.532778355879292,6.0,0.0,0.0
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,2.0,0.0,138.104996681213,1.9404,1.0,12.0,0.0,2.0,0.0,0.0,1.0,11.0,11.0,43.4078,0.0,56.0,0.0,4.0,7.63888888888889,0.0,3.1640625,33.12,0.0,1.0,12.0,1.45124716553288,5.0,1.0,0.0
+InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,6.0,0.0,348.297993659973,5.2961,0.0,27.0,4.0,6.0,0.0,0.0,1.0,26.0,6.0,107.62,11.0,128.0,0.407407407407407,12.0,22.2908093278464,0.0,10.518626734843,67.31,0.0,0.0,27.0,6.84297520661157,13.0,0.0,0.0
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,5.0,0.0,308.203991889954,3.7177,0.0,25.0,3.0,5.0,0.0,0.0,1.0,24.0,6.0,92.762,13.0,110.0,0.52,15.0,20.3136,0.0,12.3688888888889,46.15,0.0,0.0,25.0,7.42439737034332,16.0,0.0,0.0
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,3.0,0.0,276.205992698669,4.002,0.0,23.0,3.0,3.0,0.0,0.0,0.0,22.0,0.0,87.21,6.0,116.0,0.260869565217391,11.0,18.3402646502836,0.0,6.85714285714286,43.37,0.0,0.0,23.0,3.44047080126754,12.0,0.0,0.0
+InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,4.0,6.0,420.85399055481,3.4734,0.0,22.0,0.0,4.0,0.0,0.0,1.0,22.0,0.0,91.0294,6.0,108.0,0.272727272727273,10.0,20.0454545454545,2.0,8.203125,74.06,0.0,4.0,22.0,5.8641975308642,11.0,4.0,2.0
+InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,7.0,0.0,373.331998825073,5.504,0.0,23.0,0.0,7.0,2.0,0.0,0.0,23.0,6.0,101.0857,10.0,110.0,0.434782608695652,11.0,21.0434782608696,0.0,9.474609375,140.21,0.0,1.0,23.0,8.08080808080808,12.0,1.0,0.0
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,2.0,94.9279975891113,1.9352,0.0,3.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,20.846,0.0,12.0,0.0,1.0,4.0,0.0,1.33333333333333,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,12.0,545.545986175537,6.223,0.0,26.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,97.546,0.0,172.0,0.0,5.0,14.3520710059172,0.0,2.33333333333333,0.0,0.0,0.0,26.0,0.478710002519526,6.0,0.0,0.0
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,4.0,0.0,287.306000709534,6.6944,0.0,16.0,6.0,4.0,0.0,0.0,0.0,17.0,0.0,89.7045,12.0,68.0,0.75,9.0,17.0,0.0,11.1111111111111,102.78,0.0,0.0,16.0,9.679012345679,10.0,0.0,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,2.0,0.0,92.0529975891113,0.7355,0.0,6.0,0.0,2.0,0.0,0.0,0.0,7.0,0.0,26.83,3.0,24.0,0.5,4.0,7.0,0.0,4.16666666666667,26.3,0.0,0.0,6.0,3.84,5.0,0.0,0.0
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,2.0,0.0,56.019998550415,-1.029,0.0,3.0,0.0,2.0,0.0,0.0,0.0,4.0,0.0,14.1716,1.0,10.0,0.333333333333333,2.0,4.0,0.0,3.0,40.46,0.0,2.0,3.0,4.0,3.0,2.0,2.0
+InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,5.0,0.0,294.204993247986,0.653800000000002,0.0,25.0,2.0,6.0,0.0,1.0,2.0,23.0,11.0,79.3201,3.0,126.0,0.12,9.0,17.8112,1.0,6.71883656509695,94.48,0.0,1.0,25.0,3.25443786982249,10.0,2.0,0.0
+InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,4.0,0.0,232.157995223999,0.513199999999999,0.0,19.0,3.0,6.0,0.0,0.0,1.0,18.0,6.0,70.187,2.0,92.0,0.105263157894737,8.0,14.409972299169,0.0,5.96982167352538,60.13,0.0,0.0,19.0,2.96296296296296,9.0,0.0,0.0
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,3.0,1.0,271.645994186401,3.58328,0.0,21.0,3.0,4.0,0.0,0.0,1.0,20.0,11.0,78.29,6.0,98.0,0.285714285714286,8.0,16.3718820861678,0.0,7.85204081632653,54.5,0.0,0.0,21.0,4.25,9.0,0.0,0.0
+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%29,4.0,0.0,194.124995231628,2.3964,0.0,15.0,0.0,4.0,0.0,0.0,0.0,15.0,6.0,58.8218,4.0,68.0,0.266666666666667,7.0,13.0666666666667,0.0,6.55401662049861,51.05,0.0,1.0,15.0,4.57142857142857,8.0,1.0,1.0
+InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,3.0,1.0,263.614993095398,2.7293,0.0,21.0,0.0,3.0,0.0,0.0,0.0,19.0,12.0,71.9028,2.0,106.0,0.0952380952380952,6.0,13.9591836734694,0.0,5.080078125,46.53,0.0,1.0,21.0,2.0,7.0,1.0,1.0
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,1.0,1.0,91.4729976654053,-1.0249,0.0,4.0,0.0,2.0,0.0,1.0,0.0,5.0,0.0,16.4135,1.0,16.0,0.25,2.0,5.0,0.0,2.25,40.13,0.0,0.0,4.0,4.0,3.0,1.0,0.0
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,4.0,6.0,375.063989639282,5.1001,0.0,25.0,0.0,4.0,0.0,0.0,0.0,24.0,12.0,81.6256,3.0,122.0,0.12,11.0,20.3136,1.0,8.5895061728395,65.18,0.0,2.0,25.0,4.80340264650284,12.0,2.0,2.0
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,2.0,0.0,112.03999710083,-2.9576,0.0,7.0,0.0,4.0,0.0,2.0,0.0,8.0,0.0,20.527,2.0,30.0,0.285714285714286,4.0,8.0,0.0,3.9375,80.26,0.0,0.0,7.0,7.2,5.0,2.0,0.0
+InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,4.0,4.0,648.967988967896,7.12438,1.0,32.0,0.0,4.0,0.0,0.0,0.0,30.0,18.0,136.591,5.0,156.0,0.15625,14.0,24.638671875,0.0,10.7448015122873,73.12,0.0,2.0,32.0,5.88,15.0,2.0,0.0
+InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,4.0,0.0,314.23899269104,3.9297,0.0,27.0,3.0,5.0,0.0,0.0,1.0,25.0,17.0,97.0268,6.0,130.0,0.222222222222222,11.0,19.7530864197531,0.0,8.79224376731302,60.17,0.0,1.0,27.0,5.25848800362155,12.0,1.0,1.0
+InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,11.0,0.0,588.449990272522,7.6971,2.0,46.0,0.0,13.0,4.0,2.0,0.0,42.0,28.0,147.9572,7.0,230.0,0.152173913043478,17.0,33.3657844990548,0.0,13.7786179374081,241.29,0.0,3.0,46.0,7.37240075614367,18.0,5.0,1.0
+InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,3.0,0.0,176.082995414734,-2.7202,0.0,14.0,0.0,5.0,0.0,2.0,2.0,13.0,0.0,36.262,2.0,70.0,0.142857142857143,4.0,9.55102040816327,0.0,3.29251700680272,89.49,0.0,0.0,14.0,1.4268727705113,5.0,2.0,0.0
+InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,2.0,0.0,276.209993362427,2.0326,0.0,24.0,0.0,2.0,0.0,0.0,1.0,22.0,15.0,91.3689,6.0,114.0,0.25,11.0,16.84375,1.0,7.71349862258953,61.86,0.0,3.0,24.0,4.11032990805841,12.0,2.0,1.0
+InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,5.0,0.0,282.189992904663,3.8082,0.0,23.0,0.0,5.0,0.0,0.0,0.0,22.0,12.0,85.0098,8.0,102.0,0.347826086956522,15.0,18.3402646502836,0.0,10.7142857142857,60.28,0.0,1.0,23.0,7.421875,16.0,1.0,1.0
+InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,5.0,0.0,268.186993598938,1.8371,0.0,22.0,2.0,5.0,0.0,0.0,1.0,21.0,6.0,75.0786,4.0,110.0,0.181818181818182,8.0,17.3553719008264,1.0,6.62993572084481,67.76,0.0,1.0,22.0,3.34710743801653,9.0,1.0,0.0
+InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,8.0,3.0,403.256992340088,2.901,0.0,29.0,0.0,8.0,2.0,0.0,1.0,28.0,12.0,91.3465,7.0,142.0,0.241379310344828,13.0,24.2711058263971,1.0,10.3469387755102,138.27,0.0,2.0,29.0,7.98676748582231,14.0,2.0,1.0
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,2.0,2.0,198.991994857788,3.0106,0.0,12.0,0.0,2.0,0.0,0.0,0.0,12.0,6.0,49.566,2.0,56.0,0.166666666666667,6.0,10.0833333333333,0.0,4.296875,18.46,0.0,0.0,12.0,2.25,7.0,0.0,0.0
+InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,3.0,2.0,249.031993865967,3.1443,0.0,16.0,0.0,3.0,0.0,0.0,0.0,16.0,6.0,65.6238,3.0,70.0,0.1875,10.0,14.0625,0.0,8.14404432132964,41.82,0.0,1.0,16.0,6.37,11.0,1.0,1.0
+InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,3.0,2.0,283.072993278503,3.9816,0.0,20.0,0.0,3.0,0.0,0.0,1.0,19.0,12.0,77.949,4.0,92.0,0.2,9.0,15.39,0.0,7.69526627218935,34.48,0.0,0.0,20.0,4.5,10.0,0.0,0.0
+InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,2.0,6.0,400.858989715576,6.609,2.0,22.0,0.0,2.0,0.0,0.0,0.0,21.0,12.0,89.0796,2.0,110.0,0.0909090909090909,7.0,17.3553719008264,0.0,6.62993572084481,40.46,0.0,2.0,22.0,3.34710743801653,8.0,2.0,0.0
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,1.0,0.0,26.0179996490479,0.13978,0.0,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,6.67,0.0,2.0,0.0,0.0,2.0,0.0,0.0,23.79,0.0,0.0,1.0,0.0,1.0,0.0,0.0
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,5.0,0.0,243.250001907349,4.3783,0.0,12.0,0.0,5.0,0.0,0.0,0.0,13.0,0.0,68.353,8.0,52.0,0.666666666666667,7.0,13.0,0.0,7.40816326530612,110.96,0.0,0.0,12.0,6.12244897959184,8.0,0.0,0.0
+InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,5.0,3.0,319.153991699219,4.9706,0.0,23.0,0.0,1.0,0.0,0.0,0.0,23.0,6.0,81.789,7.0,114.0,0.304347826086957,8.0,21.0434782608696,0.0,8.39273356401384,94.88,2.0,0.0,23.0,5.5,9.0,0.0,0.0
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,4.0,0.0,133.068000793457,1.0626,0.0,6.0,0.0,4.0,0.0,0.0,0.0,7.0,0.0,32.3179,2.0,28.0,0.333333333333333,3.0,7.0,0.0,2.34375,87.43,0.0,1.0,6.0,2.66666666666667,4.0,0.0,0.0
+InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,3.0,0.0,156.107997894287,-1.307,0.0,13.0,0.0,3.0,0.0,0.0,1.0,12.0,6.0,39.7885,1.0,62.0,0.0769230769230769,5.0,8.59171597633136,0.0,3.39506172839506,107.43,0.0,5.0,13.0,2.04081632653061,6.0,5.0,0.0
+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%2C1-2H3,5.0,1.0,326.746999740601,6.0709,0.0,18.0,0.0,5.0,0.0,0.0,0.0,18.0,6.0,87.53,8.0,82.0,0.444444444444444,10.0,16.0555555555556,0.0,8.22684310018904,110.96,0.0,0.0,18.0,6.144,11.0,0.0,0.0
+InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,4.0,0.0,292.299997329712,2.15136,0.0,22.0,0.0,6.0,0.0,0.0,1.0,20.0,15.0,76.972,0.0,108.0,0.0,8.0,14.9173553719008,0.0,6.01171875,138.2,0.0,0.0,22.0,2.493435943866,9.0,0.0,0.0
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,2.0,0.0,138.917995452881,-0.856,0.0,4.0,0.0,4.0,0.0,3.0,0.0,5.0,0.0,2.3652,0.0,20.0,0.0,1.0,5.0,0.0,1.0,86.25,0.0,0.0,4.0,0.0,2.0,3.0,0.0
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,1.0,0.0,88.0649976730347,1.3922,1.0,7.0,0.0,1.0,0.0,0.0,0.0,7.0,6.0,28.1068,0.0,30.0,0.0,3.0,5.14285714285714,0.0,2.34375,20.23,0.0,1.0,7.0,1.5,4.0,1.0,0.0
+InChI%3D1S%2FCBrN%2Fc2-1-3,1.0,1.0,105.921998977661,0.86238,0.0,2.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,14.54,0.0,6.0,0.0,1.0,3.0,0.0,2.0,23.79,0.0,0.0,2.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,7.0,4.0,434.644988059998,5.3024,0.0,31.0,0.0,5.0,0.0,0.0,0.0,30.0,12.0,98.7075,10.0,150.0,0.32258064516129,15.0,26.2539021852237,0.0,11.7438016528926,107.65,1.0,0.0,31.0,7.82840236686391,16.0,0.0,0.0
+InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,4.0,0.0,302.223992347717,4.7202,0.0,26.0,0.0,4.0,0.0,0.0,1.0,24.0,18.0,92.78,7.0,118.0,0.269230769230769,15.0,18.7810650887574,0.0,10.2222222222222,40.58,0.0,0.0,26.0,6.68244575936884,16.0,0.0,0.0
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,4.0,0.0,292.204992294312,4.0005,0.0,24.0,2.0,4.0,0.0,0.0,0.0,23.0,12.0,87.194,9.0,108.0,0.375,13.0,19.3263888888889,0.0,10.78,52.6,0.0,0.0,24.0,6.42804967129291,14.0,0.0,0.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.0,96.0879974365234,2.249,0.0,8.0,0.0,0.0,0.0,0.0,0.0,8.0,6.0,35.82,1.0,34.0,0.125,4.0,6.125,0.0,3.11111111111111,0.0,0.0,0.0,8.0,1.8,5.0,0.0,0.0
+InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,5.0,0.0,296.192992210388,3.2908,2.0,24.0,3.0,5.0,0.0,0.0,1.0,23.0,6.0,86.6789,0.0,112.0,0.0,9.0,19.3263888888889,0.0,9.474609375,86.99,0.0,3.0,24.0,6.09418282548476,10.0,3.0,1.0
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,3.0,0.0,270.22999382019,4.8718,0.0,23.0,0.0,3.0,0.0,0.0,0.0,22.0,12.0,95.899,4.0,108.0,0.173913043478261,13.0,18.3402646502836,1.0,8.74089490114464,27.96,0.0,0.0,23.0,5.8641975308642,14.0,0.0,0.0
+InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,4.0,5.0,398.082989692688,3.243,0.0,27.0,0.0,6.0,0.0,0.0,1.0,26.0,11.0,88.76,7.0,132.0,0.259259259259259,12.0,22.2908093278464,0.0,9.46745562130178,66.12,0.0,0.0,27.0,5.09342560553633,13.0,0.0,0.0
+InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,6.0,0.0,394.280990600586,5.02680000000001,0.0,33.0,0.0,7.0,0.0,0.0,1.0,31.0,17.0,118.4545,9.0,158.0,0.272727272727273,17.0,25.6198347107438,0.0,11.9234404536862,74.94,0.0,0.0,33.0,8.06584362139918,18.0,0.0,0.0
+InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,5.0,3.0,297.192994117737,4.2536,0.0,20.0,0.0,5.0,2.0,0.0,0.0,20.0,6.0,69.9555,4.0,102.0,0.2,8.0,18.05,0.0,6.40582726326743,87.14,0.0,2.0,20.0,4.76470588235294,9.0,2.0,1.0
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.0,0.0,88.0649976730347,0.7806,0.0,6.0,1.0,1.0,0.0,0.0,0.0,7.0,0.0,29.7478,1.0,28.0,0.166666666666667,3.0,7.0,0.0,2.34375,20.23,0.0,1.0,6.0,2.66666666666667,4.0,1.0,1.0
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,5.0,0.0,200.181998252869,0.3715,0.0,14.0,0.0,6.0,0.0,0.0,1.0,14.0,6.0,56.9234,2.0,70.0,0.142857142857143,6.0,12.0714285714286,0.0,4.24489795918367,99.1,0.0,1.0,14.0,2.5344,7.0,0.0,0.0
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,6.0,0.0,292.157992362976,1.988,5.0,24.0,0.0,7.0,0.0,0.0,1.0,22.0,17.0,76.244,1.0,120.0,0.0416666666666667,9.0,16.84375,0.0,6.48148148148148,131.36,0.0,5.0,24.0,3.16534777176177,10.0,5.0,0.0
+InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,6.0,0.0,218.103995323181,2.7412,0.0,16.0,0.0,2.0,0.0,0.0,0.0,16.0,6.0,58.2805,3.0,78.0,0.1875,5.0,14.0625,0.0,5.55765595463138,135.72,2.0,2.0,16.0,3.25,6.0,2.0,1.0
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,4.0,0.0,247.215999603271,5.1944,0.0,14.0,2.0,4.0,0.0,0.0,0.0,15.0,0.0,73.9205,8.0,64.0,0.571428571428571,7.0,15.0,0.0,7.30246913580247,86.71,0.0,0.0,14.0,6.22222222222222,8.0,0.0,0.0
+InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,5.0,0.0,316.252994537354,4.9457,1.0,25.0,0.0,6.0,2.0,1.0,0.0,23.0,17.0,84.2382,3.0,122.0,0.12,11.0,17.8112,0.0,7.48611111111111,110.53,0.0,1.0,25.0,4.34567901234568,12.0,2.0,0.0
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,6.0,0.0,217.167000770569,2.4738,0.0,11.0,0.0,6.0,0.0,0.0,0.0,12.0,0.0,56.9748,5.0,50.0,0.454545454545455,6.0,12.0,0.0,5.61224489795918,118.25,0.0,1.0,11.0,4.59183673469388,7.0,1.0,1.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,3.0,0.0,96.1140003204346,-0.3602,0.0,6.0,0.0,3.0,0.0,0.0,1.0,6.0,0.0,23.9281,0.0,26.0,0.0,2.0,4.16666666666667,1.0,1.63265306122449,63.19,0.0,2.0,6.0,0.979591836734694,3.0,2.0,0.0
+InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,5.0,0.0,190.144996643066,0.2366,0.0,15.0,0.0,5.0,0.0,0.0,0.0,15.0,6.0,60.9252,6.0,66.0,0.4,9.0,13.0666666666667,3.0,7.30246913580247,97.78,0.0,5.0,15.0,6.22222222222222,10.0,4.0,0.0
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,4.0,0.0,328.237991333008,6.06600000000001,0.0,25.0,14.0,4.0,0.0,0.0,0.0,26.0,0.0,106.998,19.0,106.0,0.76,18.0,26.0,0.0,18.3673469387755,52.6,0.0,0.0,25.0,15.7526753864447,19.0,0.0,0.0
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,2.0,5.0,295.33599281311,5.385,0.0,14.0,0.0,0.0,0.0,0.0,0.0,14.0,6.0,60.314,1.0,70.0,0.0714285714285714,5.0,12.0714285714286,0.0,4.24489795918367,45.82,1.0,0.0,14.0,2.02040816326531,6.0,0.0,0.0
+InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,5.0,0.0,286.250995635986,3.906,0.0,23.0,0.0,5.0,0.0,0.0,1.0,21.0,16.0,83.3915,4.0,108.0,0.173913043478261,12.0,15.8790170132325,0.0,7.51300728407908,95.8,0.0,2.0,23.0,4.2603550295858,13.0,2.0,1.0
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,1.0,5.0,313.373991966248,4.9792,0.0,17.0,0.0,1.0,0.0,0.0,1.0,16.0,6.0,68.999,3.0,88.0,0.176470588235294,6.0,12.4567474048443,0.0,4.03292181069959,12.53,0.0,0.0,17.0,2.65140478668054,7.0,0.0,0.0
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,5.0,0.0,281.187996864319,4.2383,0.0,19.0,0.0,5.0,0.0,0.0,0.0,19.0,6.0,81.0922,7.0,90.0,0.368421052631579,9.0,17.0526315789474,0.0,7.69526627218935,82.67,0.0,1.0,19.0,5.47919143876338,10.0,1.0,0.0
+InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,5.0,4.0,480.743987083435,7.39568000000001,0.0,37.0,2.0,5.0,0.0,0.0,0.0,35.0,18.0,126.1067,10.0,178.0,0.27027027027027,17.0,29.554419284149,0.0,13.6930473372781,71.35,0.0,1.0,37.0,8.77198286722096,18.0,1.0,0.0
+InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,2.0,0.0,312.238991737366,5.152,0.0,27.0,3.0,3.0,0.0,0.0,1.0,25.0,11.0,97.944,7.0,132.0,0.259259259259259,14.0,19.7530864197531,0.0,8.34714003944773,39.44,0.0,0.0,27.0,4.6464,15.0,0.0,0.0
+InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,5.0,0.0,302.249995231628,3.7872,0.0,24.0,0.0,5.0,0.0,0.0,1.0,22.0,16.0,84.078,4.0,114.0,0.166666666666667,12.0,16.84375,0.0,7.71349862258953,106.78,0.0,2.0,24.0,4.11032990805841,13.0,2.0,1.0
+InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,3.0,1.0,201.567995071411,2.716,0.0,14.0,0.0,3.0,0.0,0.0,0.0,14.0,6.0,56.8903,3.0,64.0,0.214285714285714,8.0,12.0714285714286,0.0,5.77777777777778,49.66,0.0,1.0,14.0,3.96,9.0,1.0,1.0
+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%29,3.0,2.0,223.017994880676,3.1005,0.0,14.0,0.0,3.0,0.0,0.0,0.0,14.0,6.0,59.8728,2.0,66.0,0.142857142857143,7.0,12.0714285714286,1.0,5.18559556786704,35.83,0.0,1.0,14.0,3.59183673469388,8.0,1.0,1.0
+InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,3.0,0.0,210.174995422363,3.406,0.0,19.0,0.0,2.0,0.0,0.0,1.0,17.0,12.0,68.4687,3.0,90.0,0.157894736842105,8.0,12.0554016620499,0.0,5.32544378698225,37.81,0.0,1.0,19.0,2.87970615243343,9.0,1.0,0.0
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,3.0,1.0,249.611993789673,3.1232,0.0,18.0,0.0,3.0,0.0,0.0,0.0,18.0,6.0,75.256,7.0,82.0,0.388888888888889,7.0,16.0555555555556,0.0,8.22684310018904,29.54,0.0,0.0,18.0,4.26666666666667,8.0,0.0,0.0
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,4.0,0.0,180.121995925903,2.2754,0.0,14.0,0.0,4.0,0.0,0.0,0.0,14.0,6.0,57.4212,3.0,64.0,0.214285714285714,8.0,12.0714285714286,0.0,5.77777777777778,67.84,0.0,2.0,14.0,3.96,9.0,1.0,1.0
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,1.0,2.0,138.936996459961,-0.0699000000000001,0.0,6.0,0.0,2.0,0.0,1.0,0.0,7.0,0.0,25.8045,1.0,30.0,0.166666666666667,2.0,7.0,0.0,1.85185185185185,40.13,0.0,0.0,6.0,2.66666666666667,3.0,1.0,0.0
+InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,4.0,3.0,345.46099281311,5.7283,0.0,20.0,0.0,4.0,0.0,0.0,0.0,20.0,6.0,82.2355,7.0,94.0,0.35,9.0,18.05,0.0,8.44444444444444,54.57,0.0,0.0,20.0,5.37890625,10.0,0.0,0.0
+InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,10.0,0.0,374.294996261597,1.2542,0.0,26.0,0.0,11.0,2.0,0.0,2.0,25.0,11.0,86.187,6.0,126.0,0.230769230769231,12.0,21.301775147929,1.0,9.27392257121987,192.81,0.0,2.0,26.0,5.7362962962963,13.0,2.0,1.0
+InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,5.0,0.0,276.162993431091,-1.5223,0.0,21.0,0.0,6.0,0.0,1.0,0.0,21.0,6.0,75.1344,8.0,96.0,0.380952380952381,10.0,19.047619047619,0.0,9.9039780521262,126.66,0.0,2.0,21.0,7.2,11.0,2.0,1.0
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,3.0,0.0,168.106995582581,1.589,0.0,12.0,2.0,3.0,0.0,0.0,0.0,13.0,0.0,52.8218,8.0,50.0,0.666666666666667,9.0,13.0,0.0,8.59171597633136,38.69,0.0,1.0,12.0,9.91735537190083,10.0,1.0,1.0
+InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,12.0,0.0,654.389983177185,-0.761499999999991,0.0,53.0,0.0,13.0,0.0,1.0,4.0,50.0,0.0,177.9026,3.0,266.0,0.0566037735849057,18.0,42.7376290494838,0.0,17.64,235.44,0.0,6.0,53.0,10.8288,19.0,6.0,5.0
+InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,3.0,0.0,420.337988853455,9.0599,0.0,35.0,15.0,3.0,0.0,0.0,1.0,34.0,6.0,144.035,14.0,168.0,0.4,20.0,30.225306122449,0.0,14.0741357767597,35.53,0.0,0.0,35.0,9.43638525564804,21.0,0.0,0.0
+InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,6.0,1.0,296.610997200012,3.8393,0.0,18.0,0.0,7.0,0.0,0.0,1.0,18.0,5.0,73.808,7.0,86.0,0.388888888888889,8.0,16.0555555555556,0.0,6.9632,100.3,0.0,0.0,18.0,4.56599286563615,9.0,0.0,0.0
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,3.0,0.0,144.08499622345,0.9972,0.0,12.0,0.0,3.0,0.0,0.0,1.0,11.0,6.0,36.188,0.0,58.0,0.0,4.0,7.63888888888889,0.0,2.80276816608997,43.37,0.0,0.0,12.0,1.20982986767486,5.0,0.0,0.0
+InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,3.0,3.0,270.485994338989,2.9973,0.0,17.0,0.0,3.0,0.0,0.0,1.0,16.0,12.0,63.0777,1.0,80.0,0.0588235294117647,7.0,12.4567474048443,0.0,5.55765595463138,53.93,0.0,1.0,17.0,3.49519890260631,8.0,1.0,0.0
+InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,3.0,1.0,273.637993812561,3.3366,0.0,21.0,3.0,4.0,0.0,0.0,1.0,20.0,11.0,81.1028,4.0,102.0,0.19047619047619,8.0,16.3718820861678,0.0,6.84,50.94,0.0,1.0,21.0,4.49632653061224,9.0,1.0,1.0
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,3.0,0.0,178.125995635986,2.5344,0.0,14.0,0.0,3.0,0.0,0.0,0.0,14.0,6.0,57.2688,2.0,66.0,0.142857142857143,6.0,12.0714285714286,0.0,5.18559556786704,41.82,0.0,1.0,14.0,3.27272727272727,7.0,1.0,1.0
+InChI%3D1S%2FC42H70O35%2Fc43-1-8-29-15%2850%2922%2857%2936%2864-8%2972-30-9%282-44%2966-38%2824%2859%2917%2830%2952%2974-32-11%284-46%2968-40%2826%2861%2919%2832%2954%2976-34-13%286-48%2970-42%2828%2863%2921%2834%2956%2977-35-14%287-49%2969-41%2827%2862%2920%2835%2955%2975-33-12%285-47%2967-39%2825%2860%2918%2833%2953%2973-31-10%283-45%2965-37%2871-29%2923%2858%2916%2831%2951%2Fh8-63H%2C1-7H2,35.0,0.0,1064.42697238922,-15.2306,0.0,84.0,0.0,35.0,0.0,0.0,8.0,77.0,0.0,228.4338,7.0,420.0,0.0833333333333333,18.0,63.031746031746,0.0,26.9274376417234,554.05,0.0,21.0,84.0,12.5641830696776,19.0,21.0,21.0
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,4.0,1.0,397.731989860535,6.67998,0.0,32.0,2.0,4.0,0.0,0.0,0.0,30.0,18.0,116.435,8.0,150.0,0.25,15.0,24.638671875,0.0,12.2963764196863,59.32,0.0,0.0,32.0,7.25925925925926,16.0,0.0,0.0
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,1.0,1.0,138.445998191833,1.2793,0.0,6.0,0.0,3.0,0.0,2.0,0.0,7.0,0.0,24.5665,2.0,28.0,0.333333333333333,3.0,7.0,0.0,2.34375,73.0,0.0,0.0,6.0,6.0,4.0,2.0,0.0
+InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,5.0,0.0,303.305000305176,5.8421,0.0,18.0,1.0,5.0,0.0,0.0,0.0,18.0,6.0,87.737,8.0,82.0,0.444444444444444,10.0,16.0555555555556,0.0,8.22684310018904,110.96,0.0,0.0,18.0,5.68047337278106,11.0,0.0,0.0
+InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,2.0,0.0,161.008997917175,-2.6887,0.0,9.0,0.0,5.0,0.0,3.0,0.0,10.0,0.0,28.4664,4.0,42.0,0.444444444444444,5.0,10.0,1.0,4.0,129.74,0.0,1.0,9.0,9.14285714285714,6.0,3.0,0.0
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,2.0,0.0,152.107995986938,2.3953,2.0,12.0,0.0,2.0,0.0,0.0,0.0,12.0,6.0,48.4716,1.0,60.0,0.0833333333333333,4.0,10.0833333333333,0.0,3.39506172839506,40.46,0.0,2.0,12.0,2.49307479224377,5.0,2.0,0.0
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,4.0,0.0,146.084997177124,1.2824,0.0,11.0,0.0,2.0,0.0,0.0,0.0,11.0,6.0,44.0888,1.0,52.0,0.0909090909090909,4.0,9.09090909090909,0.0,3.6,97.86,1.0,2.0,11.0,2.21453287197232,5.0,0.0,0.0
+InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,3.0,2.0,295.101994514465,4.8419,0.0,19.0,0.0,3.0,2.0,0.0,0.0,18.0,12.0,70.762,3.0,92.0,0.157894736842105,10.0,14.409972299169,0.0,5.96982167352538,51.75,0.0,0.0,19.0,3.99583766909469,11.0,0.0,0.0
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0.0,72.0659980773926,1.6866,0.0,6.0,0.0,0.0,0.0,0.0,0.0,6.0,6.0,26.442,0.0,24.0,0.0,2.0,4.16666666666667,0.0,2.22222222222222,0.0,0.0,0.0,6.0,1.33333333333333,3.0,0.0,0.0
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,2.0,0.0,248.195993423462,4.2478,0.0,22.0,2.0,2.0,0.0,0.0,2.0,20.0,6.0,80.666,4.0,112.0,0.181818181818182,9.0,14.9173553719008,0.0,5.32525951557093,18.46,0.0,0.0,22.0,2.60302457466919,10.0,0.0,0.0
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,6.0,0.0,228.348003387451,2.0608,0.0,11.0,0.0,6.0,0.0,0.0,0.0,12.0,0.0,67.752,5.0,50.0,0.454545454545455,6.0,12.0,0.0,5.61224489795918,121.26,0.0,0.0,11.0,5.32544378698225,7.0,0.0,0.0
+InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,4.0,0.0,204.143995285034,2.292,0.0,16.0,0.0,4.0,0.0,0.0,0.0,16.0,6.0,66.8588,3.0,76.0,0.1875,8.0,14.0625,0.0,6.07438016528926,45.06,0.0,1.0,16.0,3.76923076923077,9.0,1.0,1.0
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,4.0,0.0,176.086996078491,0.0637000000000001,0.0,13.0,0.0,3.0,0.0,1.0,0.0,13.0,6.0,44.6934,2.0,62.0,0.153846153846154,6.0,11.0769230769231,0.0,4.48148148148148,111.97,1.0,1.0,13.0,2.72108843537415,7.0,1.0,0.0
+InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,2.0,2.0,283.072993278503,4.1338,0.0,20.0,0.0,3.0,0.0,0.0,1.0,19.0,11.0,77.579,6.0,92.0,0.3,8.0,15.39,0.0,7.69526627218935,27.05,0.0,0.0,20.0,4.5,9.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,1.0,59.4749984741211,1.3687,0.0,2.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,16.05,0.0,6.0,0.0,1.0,3.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,2.0,0.0,166.114995956421,3.2712,0.0,14.0,0.0,0.0,0.0,0.0,0.0,13.0,11.0,52.77,1.0,66.0,0.0714285714285714,5.0,9.55102040816327,0.0,4.02216066481994,45.82,1.0,0.0,14.0,1.92,6.0,0.0,0.0
+InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,5.0,0.0,212.192997932434,2.1957,0.0,16.0,0.0,6.0,0.0,0.0,1.0,15.0,11.0,59.6975,3.0,72.0,0.1875,8.0,11.484375,1.0,5.915,98.64,0.0,2.0,16.0,3.8109640831758,9.0,2.0,1.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,6.0,284.783992767334,5.607,0.0,12.0,0.0,0.0,0.0,0.0,0.0,12.0,6.0,56.502,0.0,60.0,0.0,4.0,10.0833333333333,0.0,3.39506172839506,0.0,0.0,0.0,12.0,1.5625,5.0,0.0,0.0
+InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,11.0,4.0,456.244990348816,3.0708,0.0,32.0,0.0,11.0,2.0,0.0,1.0,31.0,12.0,93.167,10.0,154.0,0.3125,13.0,27.24609375,1.0,12.4592592592593,157.68,0.0,2.0,32.0,8.69822485207101,14.0,2.0,1.0
+InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,4.0,4.0,430.703988075256,6.54398,0.0,33.0,3.0,4.0,0.0,0.0,0.0,31.0,12.0,108.156,8.0,164.0,0.242424242424242,15.0,25.6198347107438,0.0,10.5081216159933,59.32,0.0,0.0,33.0,6.11862643080125,16.0,0.0,0.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,2.0,142.971996307373,2.9934,0.0,8.0,0.0,0.0,0.0,0.0,0.0,8.0,6.0,36.462,0.0,36.0,0.0,4.0,6.125,0.0,2.52,0.0,0.0,0.0,8.0,1.8,5.0,0.0,0.0
+InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,2.0,3.0,262.454993247986,2.164,0.0,15.0,0.0,3.0,0.0,1.0,0.0,15.0,6.0,57.2555,3.0,72.0,0.2,7.0,13.0666666666667,0.0,5.36507936507936,49.36,0.0,0.0,15.0,3.5,8.0,1.0,0.0
+InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,6.0,1.0,355.671991348267,4.4059,0.0,28.0,0.0,6.0,0.0,0.0,1.0,26.0,17.0,97.787,7.0,132.0,0.25,16.0,20.7270408163265,0.0,9.97229916897507,70.54,0.0,0.0,28.0,5.9972838388411,17.0,0.0,0.0
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,0.0,86.072998046875,0.561,0.0,7.0,3.0,0.0,0.0,0.0,0.0,7.0,0.0,31.8951,0.0,30.0,0.0,3.0,5.14285714285714,0.0,2.34375,27.64,0.0,1.0,7.0,1.5,4.0,0.0,0.0
+InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,5.0,0.0,208.153997421265,1.4617,0.0,14.0,0.0,6.0,2.0,1.0,0.0,14.0,6.0,50.0405,3.0,68.0,0.214285714285714,7.0,12.0714285714286,0.0,4.68,112.86,0.0,2.0,14.0,4.38781163434903,8.0,2.0,0.0
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,4.0,0.0,184.105995178223,1.2598,0.0,14.0,0.0,4.0,0.0,0.0,0.0,14.0,6.0,49.121,4.0,64.0,0.285714285714286,8.0,12.0714285714286,0.0,5.77777777777778,52.6,0.0,0.0,14.0,3.27272727272727,9.0,0.0,0.0
+InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,7.0,4.0,428.686990737915,5.9275,0.0,29.0,0.0,5.0,2.0,0.0,0.0,28.0,12.0,95.8458,6.0,146.0,0.206896551724138,12.0,24.2711058263971,0.0,9.42768595041322,130.16,1.0,1.0,29.0,7.0387338608913,13.0,1.0,1.0
+InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,3.0,0.0,348.271990776062,6.37200000000001,0.0,30.0,0.0,3.0,0.0,0.0,0.0,28.0,18.0,113.251,9.0,140.0,0.3,17.0,22.68,0.0,11.4075,27.69,0.0,0.0,30.0,7.33506944444444,18.0,0.0,0.0
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,3.0,2.0,202.983995437622,3.007,0.0,12.0,0.0,1.0,0.0,0.0,0.0,12.0,6.0,49.6964,1.0,58.0,0.0833333333333333,5.0,10.0833333333333,0.0,3.80622837370242,71.84,1.0,1.0,12.0,2.25,6.0,0.0,0.0
+InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,11.0,0.0,392.263993263245,2.0263,0.0,29.0,0.0,11.0,2.0,0.0,1.0,28.0,12.0,98.445,9.0,138.0,0.310344827586207,13.0,24.2711058263971,1.0,11.4075,157.68,0.0,2.0,29.0,7.65052059755546,14.0,2.0,1.0
+InChI%3D1S%2FCClN%2Fc2-1-3,1.0,1.0,61.4709987640381,0.70628,0.0,2.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,11.466,0.0,6.0,0.0,1.0,3.0,0.0,2.0,23.79,0.0,0.0,2.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,3.0,2.0,288.267993927002,1.843,0.0,23.0,0.0,3.0,0.0,0.0,1.0,21.0,11.0,74.0632,3.0,108.0,0.130434782608696,9.0,15.8790170132325,0.0,7.51300728407908,30.71,0.0,0.0,23.0,4.2603550295858,10.0,0.0,0.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,96.0879974365234,2.3296,0.0,8.0,0.0,0.0,0.0,0.0,0.0,8.0,6.0,36.533,1.0,34.0,0.125,4.0,6.125,0.0,3.11111111111111,0.0,0.0,0.0,8.0,1.8,5.0,0.0,0.0
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,4.0,1.0,289.632992744446,2.9463,0.0,21.0,0.0,4.0,0.0,0.0,0.0,21.0,6.0,84.904,9.0,96.0,0.428571428571429,8.0,19.047619047619,0.0,9.9039780521262,46.61,0.0,0.0,21.0,5.28979591836735,9.0,0.0,0.0
+InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,5.0,0.0,250.21799659729,3.2569,0.0,19.0,1.0,5.0,0.0,0.0,1.0,18.0,10.0,73.8415,5.0,88.0,0.263157894736842,11.0,14.409972299169,0.0,6.9632,95.8,0.0,2.0,19.0,3.99583766909469,12.0,2.0,1.0
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,4.0,2.0,239.016994476318,3.0321,0.0,15.0,0.0,4.0,0.0,0.0,0.0,15.0,6.0,60.9578,3.0,70.0,0.2,8.0,13.0666666666667,1.0,5.915,45.06,0.0,1.0,15.0,3.8109640831758,9.0,1.0,1.0
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,1.0,0.0,136.108996391296,2.4395,0.0,11.0,7.0,1.0,0.0,0.0,0.0,11.0,0.0,47.3498,1.0,52.0,0.0909090909090909,5.0,9.09090909090909,0.0,3.6,20.23,0.0,1.0,11.0,2.21453287197232,6.0,1.0,1.0
+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%2C1-2H3,5.0,3.0,339.502995491028,5.3687,0.0,18.0,0.0,5.0,0.0,0.0,1.0,18.0,6.0,77.658,6.0,86.0,0.333333333333333,8.0,16.0555555555556,0.0,6.9632,82.48,0.0,0.0,18.0,4.56599286563615,9.0,0.0,0.0
+InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,3.0,3.0,307.185991287231,5.1289,0.0,24.0,0.0,3.0,0.0,0.0,0.0,23.0,12.0,82.4758,5.0,116.0,0.208333333333333,10.0,19.3263888888889,0.0,8.39273356401384,41.82,0.0,1.0,24.0,5.78566732412886,11.0,1.0,1.0
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,4.0,3.0,301.614992141724,4.1549,0.0,22.0,0.0,4.0,0.0,0.0,0.0,21.0,12.0,75.9945,4.0,104.0,0.181818181818182,11.0,17.3553719008264,0.0,8.02222222222222,61.69,0.0,2.0,22.0,5.0,12.0,2.0,1.0
+InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,5.0,0.0,222.21199798584,1.6576,0.0,16.0,0.0,5.0,0.0,0.0,1.0,16.0,6.0,67.6434,4.0,76.0,0.25,7.0,14.0625,0.0,6.07438016528926,91.26,0.0,2.0,16.0,5.26446280991736,8.0,2.0,0.0
+InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,5.0,0.0,258.167993545532,1.8443,0.0,20.0,0.0,5.0,0.0,0.0,0.0,20.0,6.0,76.756,7.0,94.0,0.35,7.0,18.05,0.0,8.44444444444444,55.84,0.0,0.0,20.0,4.49632653061224,8.0,0.0,0.0
+InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,5.0,0.0,206.139995574951,1.8306,0.0,16.0,0.0,5.0,0.0,0.0,0.0,16.0,6.0,64.8968,4.0,72.0,0.25,9.0,14.0625,1.0,7.35,57.42,0.0,1.0,16.0,5.77777777777778,10.0,1.0,1.0
+InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,4.0,1.0,272.56299495697,3.9902,0.0,18.0,0.0,4.0,0.0,0.0,0.0,18.0,6.0,74.4552,5.0,90.0,0.277777777777778,8.0,16.0555555555556,0.0,5.96982167352538,57.37,0.0,1.0,18.0,4.26666666666667,9.0,1.0,0.0
+InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,3.0,1.0,319.689992904663,4.02588,0.0,26.0,0.0,4.0,0.0,0.0,1.0,24.0,17.0,93.528,6.0,122.0,0.230769230769231,10.0,18.7810650887574,0.0,9.08734693877551,54.5,0.0,0.0,26.0,5.01925925925926,11.0,0.0,0.0
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,4.0,4.0,350.614990234375,3.0633,0.0,25.0,0.0,5.0,0.0,1.0,1.0,24.0,12.0,76.5485,6.0,122.0,0.24,13.0,20.3136,0.0,8.5895061728395,71.48,0.0,0.0,25.0,6.0464009518144,14.0,1.0,0.0
+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%29,2.0,2.0,209.010994911194,3.9914,0.0,13.0,1.0,2.0,0.0,0.0,0.0,13.0,6.0,56.4768,2.0,60.0,0.153846153846154,7.0,11.0769230769231,0.0,5.0242214532872,32.59,0.0,1.0,13.0,3.32409972299169,8.0,1.0,1.0
+InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,6.0,3.0,389.223989486694,4.1697,0.0,30.0,0.0,6.0,0.0,0.0,0.0,29.0,12.0,100.448,9.0,142.0,0.3,13.0,25.2622222222222,0.0,12.1427721594289,69.48,0.0,0.0,30.0,7.5712,14.0,0.0,0.0
+InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,3.0,0.0,190.140995979309,1.6869,1.0,15.0,2.0,3.0,0.0,0.0,1.0,15.0,6.0,59.7055,4.0,68.0,0.266666666666667,9.0,13.0666666666667,0.0,6.55401662049861,61.27,0.0,2.0,15.0,3.8109640831758,10.0,2.0,0.0
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,8.0,0.0,362.311002731323,6.3065,0.0,18.0,0.0,8.0,0.0,0.0,0.0,19.0,0.0,95.575,12.0,82.0,0.666666666666667,9.0,19.0,0.0,9.8336483931947,171.32,0.0,0.0,18.0,8.0,10.0,0.0,0.0
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,3.0,3.0,288.541995048523,4.8439,0.0,15.0,0.0,3.0,0.0,0.0,0.0,16.0,0.0,74.55,6.0,70.0,0.4,7.0,16.0,0.0,7.35,45.61,0.0,0.0,15.0,5.77777777777778,8.0,0.0,0.0
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,4.0,2.0,295.087993621826,3.9074,0.0,22.0,0.0,4.0,0.0,0.0,1.0,20.0,18.0,78.514,2.0,104.0,0.0909090909090909,10.0,14.9173553719008,0.0,6.84,51.56,0.0,0.0,22.0,3.4425,11.0,0.0,0.0
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,8.0,0.0,328.220994949341,3.9008,0.0,23.0,0.0,4.0,2.0,0.0,0.0,23.0,6.0,88.2544,6.0,116.0,0.260869565217391,7.0,21.0434782608696,0.0,7.92,163.42,2.0,1.0,23.0,4.98866213151927,8.0,0.0,0.0
+InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,3.0,2.0,371.133990287781,6.1133,0.0,28.0,3.0,3.0,0.0,0.0,0.0,26.0,12.0,103.304,7.0,136.0,0.25,14.0,20.7270408163265,0.0,9.0,35.53,0.0,0.0,28.0,5.09342560553633,15.0,0.0,0.0
+InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,3.0,1.0,285.648993492126,3.3415,0.0,22.0,3.0,4.0,0.0,0.0,1.0,21.0,11.0,84.1998,6.0,108.0,0.272727272727273,10.0,17.3553719008264,0.0,7.05078125,50.94,0.0,1.0,22.0,4.73338203067933,11.0,1.0,1.0
+InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,4.0,2.0,289.056993484497,2.4847,0.0,21.0,0.0,5.0,0.0,0.0,2.0,19.0,11.0,70.066,3.0,102.0,0.142857142857143,8.0,13.9591836734694,0.0,5.78,49.17,0.0,0.0,21.0,2.88,9.0,0.0,0.0
+InChI%3D1S%2FC18H16N2O8S2.2Na%2Fc1-10-7-14%2816%2828-2%299-17%2810%2930%2825%2C26%2927%2919-20-18-13-5-4-12%2829%2822%2C23%2924%298-11%2813%293-6-15%2818%2921%3B%3B%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2,8.0,0.0,436.337993621826,3.3855,0.0,32.0,0.0,10.0,4.0,2.0,0.0,30.0,12.0,104.3885,5.0,162.0,0.15625,13.0,24.638671875,0.0,9.46938775510204,181.85,0.0,1.0,32.0,5.68879333512497,14.0,3.0,0.0
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,6.0,0.0,265.141997337341,3.9731,0.0,17.0,0.0,4.0,0.0,0.0,0.0,17.0,6.0,69.158,5.0,82.0,0.294117647058824,8.0,15.0588235294118,0.0,6.25,115.41,1.0,0.0,17.0,4.0,9.0,0.0,0.0
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,3.0,0.0,194.193997383118,3.5141,0.0,14.0,3.0,3.0,0.0,0.0,0.0,14.0,0.0,62.781,5.0,62.0,0.357142857142857,7.0,12.0714285714286,0.0,6.47750865051903,45.61,0.0,0.0,14.0,3.59183673469388,8.0,0.0,0.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,3.0,162.820997238159,2.1425,0.0,3.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,24.421,0.0,12.0,0.0,1.0,4.0,0.0,1.33333333333333,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,1.0,4.0,227.884994506836,3.5617,0.0,11.0,0.0,1.0,0.0,0.0,1.0,11.0,6.0,48.484,1.0,54.0,0.0909090909090909,4.0,9.09090909090909,0.0,3.1640625,12.89,0.0,0.0,11.0,2.5,5.0,0.0,0.0
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,11.0,0.0,336.334999084473,3.0792,0.0,20.0,0.0,11.0,0.0,0.0,0.0,21.0,0.0,89.327,10.0,90.0,0.5,13.0,21.0,0.0,11.552,159.7,0.0,0.0,20.0,9.58579881656805,14.0,0.0,0.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,3.0,0.0,144.08499622345,1.1788,1.0,11.0,0.0,3.0,0.0,0.0,0.0,11.0,6.0,39.4463,2.0,50.0,0.181818181818182,5.0,9.09090909090909,0.0,4.13265306122449,46.53,0.0,1.0,11.0,2.21453287197232,6.0,1.0,0.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,3.0,118.369997024536,1.9864,0.0,3.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,21.347,0.0,12.0,0.0,1.0,4.0,0.0,1.33333333333333,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,6.0,0.0,264.224996566772,2.5572,0.0,20.0,0.0,6.0,2.0,0.0,1.0,19.0,12.0,73.2131,3.0,98.0,0.15,9.0,15.39,0.0,6.18549346016647,106.35,0.0,2.0,20.0,4.23140495867769,10.0,1.0,0.0
+InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,5.0,5.0,385.293992996216,5.2429,0.0,25.0,2.0,5.0,0.0,0.0,1.0,25.0,6.0,88.429,8.0,124.0,0.32,7.0,23.04,0.0,9.27392257121987,97.63,0.0,0.0,25.0,5.48960302457467,8.0,0.0,0.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,6.0,284.783992767334,3.6444,0.0,12.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,57.846,0.0,60.0,0.0,4.0,10.0833333333333,0.0,3.39506172839506,0.0,0.0,0.0,12.0,1.5625,5.0,0.0,0.0
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,5.0,1.0,331.718994140625,5.123,0.0,25.0,3.0,5.0,0.0,0.0,1.0,23.0,6.0,93.198,3.0,120.0,0.12,12.0,17.8112,1.0,7.92,78.2,0.0,1.0,25.0,4.15879017013232,13.0,1.0,1.0
+InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,7.0,0.0,188.101996421814,0.40278,0.0,13.0,0.0,7.0,0.0,0.0,0.0,14.0,0.0,50.7256,4.0,56.0,0.307692307692308,8.0,14.0,1.0,8.32,110.56,0.0,2.0,13.0,6.1875,9.0,2.0,2.0
+InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,2.0,0.0,212.162994384766,3.4237,2.0,18.0,0.0,2.0,0.0,0.0,0.0,17.0,12.0,68.3416,2.0,88.0,0.111111111111111,9.0,13.4320987654321,0.0,5.32544378698225,40.46,0.0,2.0,18.0,3.0625,10.0,2.0,0.0
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,3.0,1.0,213.586996078491,1.0094,0.0,15.0,0.0,3.0,0.0,0.0,1.0,15.0,6.0,59.3464,2.0,70.0,0.133333333333333,7.0,13.0666666666667,0.0,5.915,69.19,0.0,2.0,15.0,5.04,8.0,2.0,0.0
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,4.0,2.0,486.053990364075,6.49018,0.0,30.0,3.0,4.0,0.0,0.0,0.0,28.0,12.0,114.102,7.0,146.0,0.233333333333333,14.0,22.68,0.0,9.87128177393186,59.32,0.0,0.0,30.0,5.3890306122449,15.0,0.0,0.0
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,6.0,3.0,333.160991668701,4.7768,0.0,24.0,2.0,2.0,0.0,0.0,0.0,24.0,6.0,86.2954,8.0,118.0,0.333333333333333,8.0,22.0416666666667,0.0,9.08734693877551,120.9,2.0,1.0,24.0,5.25,9.0,0.0,0.0
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,7.0,0.0,305.231998443604,3.0791,0.0,20.0,0.0,7.0,0.0,0.0,1.0,19.0,6.0,75.7092,5.0,98.0,0.25,8.0,15.39,0.0,6.18549346016647,123.04,0.0,0.0,20.0,3.02958579881657,9.0,0.0,0.0
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,2.0,0.0,102.071997642517,0.9744,1.0,8.0,0.0,2.0,0.0,0.0,0.0,8.0,6.0,32.5192,0.0,36.0,0.0,4.0,6.125,0.0,2.52,46.25,0.0,2.0,8.0,1.8,5.0,1.0,0.0
+InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,3.0,1.0,261.644995689392,2.2795,0.0,18.0,0.0,5.0,0.0,0.0,1.0,17.0,10.0,67.728,4.0,86.0,0.222222222222222,8.0,13.4320987654321,0.0,5.76,76.54,0.0,0.0,18.0,2.87970615243343,9.0,0.0,0.0
+InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,6.0,0.0,260.163993835449,1.5879,0.0,21.0,0.0,6.0,0.0,0.0,1.0,20.0,6.0,71.1122,5.0,100.0,0.238095238095238,7.0,16.3718820861678,0.0,7.31985731272295,59.08,0.0,0.0,21.0,3.62130177514793,8.0,0.0,0.0
+InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,3.0,2.0,285.064992904663,5.2574,1.0,20.0,6.0,3.0,0.0,0.0,0.0,19.0,6.0,79.0426,2.0,98.0,0.1,9.0,15.39,0.0,6.18549346016647,52.82,0.0,2.0,20.0,3.36596055514974,10.0,2.0,1.0
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,1.0,0.0,112.086997032166,2.009,1.0,9.0,0.0,1.0,0.0,0.0,0.0,9.0,6.0,37.5808,0.0,42.0,0.0,4.0,7.11111111111111,0.0,2.72222222222222,20.23,0.0,1.0,9.0,1.70414201183432,5.0,1.0,0.0
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,4.0,0.0,160.083995819092,1.047,0.0,12.0,0.0,4.0,0.0,0.0,1.0,12.0,0.0,41.265,2.0,56.0,0.166666666666667,5.0,10.0833333333333,0.0,4.296875,44.76,0.0,0.0,12.0,3.515625,6.0,0.0,0.0
+InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,4.0,1.0,248.014995574951,2.4742,0.0,14.0,0.0,4.0,0.0,0.0,0.0,14.0,6.0,57.9327,4.0,64.0,0.285714285714286,8.0,12.0714285714286,0.0,5.77777777777778,41.57,0.0,1.0,14.0,3.96,9.0,1.0,0.0
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,3.0,0.0,198.163995742798,2.5524,0.0,18.0,0.0,3.0,0.0,0.0,1.0,16.0,16.0,68.0738,0.0,88.0,0.0,7.0,11.1111111111111,0.0,4.3491124260355,64.93,0.0,2.0,18.0,2.20415224913495,8.0,0.0,0.0
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,0.0,98.0839977264404,1.2055,0.0,8.0,1.0,0.0,0.0,0.0,1.0,8.0,0.0,35.0522,0.0,38.0,0.0,3.0,6.125,1.0,2.08264462809917,0.0,0.0,0.0,8.0,1.8,4.0,0.0,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,4.0,165.833995819092,2.5938,0.0,5.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,30.988,1.0,22.0,0.2,2.0,6.0,0.0,2.22222222222222,0.0,0.0,0.0,5.0,3.0,3.0,0.0,0.0
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,4.0,2.0,397.151989936829,6.17798,0.0,30.0,3.0,4.0,0.0,0.0,0.0,28.0,12.0,107.954,7.0,146.0,0.233333333333333,14.0,22.68,0.0,9.87128177393186,59.32,0.0,0.0,30.0,5.3890306122449,15.0,0.0,0.0
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,4.0,1.0,277.625993728638,2.9161,0.0,21.0,3.0,5.0,0.0,0.0,1.0,20.0,11.0,76.6008,5.0,102.0,0.238095238095238,8.0,16.3718820861678,0.0,6.84,60.17,0.0,1.0,21.0,4.49632653061224,9.0,1.0,1.0
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,5.0,0.0,152.13399887085,1.2432,0.0,9.0,0.0,5.0,0.0,0.0,0.0,10.0,0.0,43.6968,3.0,38.0,0.333333333333333,6.0,10.0,0.0,5.76,79.48,0.0,1.0,9.0,5.53086419753086,7.0,1.0,1.0
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,7.0,0.0,305.235999107361,2.6501,0.0,20.0,0.0,8.0,0.0,0.0,1.0,19.0,11.0,79.918,5.0,96.0,0.25,9.0,15.39,0.0,6.63520408163265,133.44,0.0,0.0,20.0,3.55555555555556,10.0,0.0,0.0
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,3.0,0.0,194.193997383118,3.4735,0.0,13.0,4.0,3.0,0.0,0.0,0.0,14.0,0.0,64.777,7.0,58.0,0.538461538461538,6.0,14.0,0.0,7.3125,45.61,0.0,0.0,13.0,7.04,7.0,0.0,0.0
+InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,5.0,5.0,379.24499130249,3.9521,0.0,27.0,2.0,5.0,0.0,0.0,2.0,26.0,6.0,85.1307,7.0,134.0,0.259259259259259,7.0,22.2908093278464,0.0,9.0,76.85,0.0,0.0,27.0,5.09342560553633,8.0,0.0,0.0
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,6.0,0.0,210.080995559692,2.9808,0.0,15.0,0.0,0.0,0.0,0.0,0.0,15.0,6.0,52.908,3.0,72.0,0.2,5.0,13.0666666666667,0.0,5.36507936507936,137.46,3.0,0.0,15.0,3.5,6.0,0.0,0.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.0,2.0,213.919996261597,2.6804,0.0,10.0,0.0,4.0,0.0,0.0,0.0,11.0,0.0,42.4985,4.0,46.0,0.4,5.0,11.0,0.0,4.79289940828402,54.57,0.0,0.0,10.0,4.44444444444444,6.0,0.0,0.0
+InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,4.0,6.0,470.290987014771,6.14620000000001,0.0,37.0,2.0,4.0,0.0,0.0,1.0,35.0,12.0,120.2498,8.0,182.0,0.216216216216216,15.0,29.554419284149,2.0,12.6975308641975,48.78,0.0,2.0,37.0,10.0017236426314,16.0,2.0,0.0
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,4.0,0.0,123.896003723145,3.4448,0.0,6.0,0.0,0.0,0.0,0.0,3.0,4.0,0.0,27.68,0.0,36.0,0.0,0.0,1.0,0.0,0.0833333333333333,54.36,0.0,0.0,6.0,0.00694444444444444,1.0,0.0,0.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,2.0,106.938997268677,1.9777,0.0,4.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,25.713,1.0,14.0,0.25,3.0,5.0,0.0,4.0,0.0,0.0,0.0,4.0,4.0,4.0,0.0,0.0
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,15.0,0.0,826.531978607178,5.9714,0.0,70.0,4.0,15.0,0.0,0.0,6.0,64.0,0.0,236.2074,8.0,350.0,0.114285714285714,22.0,51.84,0.0,21.9657142857143,182.42,0.0,3.0,70.0,11.4667709912465,23.0,3.0,3.0
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,6.0,0.0,222.091995239258,3.2892,0.0,16.0,0.0,0.0,0.0,0.0,0.0,16.0,6.0,57.645,3.0,78.0,0.1875,5.0,14.0625,0.0,5.55765595463138,137.46,3.0,0.0,16.0,3.25,6.0,0.0,0.0
+InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,5.0,0.0,298.257994651794,3.8751,0.0,22.0,3.0,5.0,0.0,0.0,0.0,22.0,0.0,92.408,9.0,100.0,0.409090909090909,12.0,20.0454545454545,0.0,10.7142857142857,81.03,0.0,0.0,22.0,6.57439446366782,13.0,0.0,0.0
+InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,3.0,0.0,276.205992698669,5.062,0.0,21.0,4.0,3.0,0.0,0.0,0.0,22.0,0.0,92.845,11.0,96.0,0.523809523809524,14.0,22.0,0.0,11.522633744856,35.53,0.0,0.0,21.0,13.1944444444444,15.0,0.0,0.0
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,3.0,1.0,187.564995765686,2.4335,0.0,13.0,0.0,3.0,0.0,0.0,0.0,13.0,6.0,54.1577,3.0,60.0,0.230769230769231,7.0,11.0769230769231,0.0,5.0242214532872,32.34,0.0,1.0,13.0,3.7037037037037,8.0,1.0,0.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,2.0,82.9169979095459,1.4215,0.0,2.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,16.573,0.0,6.0,0.0,1.0,3.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,4.0,4.0,356.89199256897,5.6015,0.0,19.0,0.0,4.0,0.0,0.0,0.0,19.0,6.0,78.0115,5.0,92.0,0.263157894736842,8.0,17.0526315789474,0.0,7.1358024691358,54.57,0.0,0.0,19.0,4.23140495867769,9.0,0.0,0.0
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,1.0,0.0,112.086997032166,2.009,1.0,9.0,0.0,1.0,0.0,0.0,0.0,9.0,6.0,37.5808,0.0,42.0,0.0,3.0,7.11111111111111,0.0,2.72222222222222,20.23,0.0,1.0,9.0,1.46938775510204,4.0,1.0,0.0
+InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,3.0,2.0,327.081992149353,4.217,0.0,23.0,0.0,5.0,0.0,0.0,1.0,22.0,11.0,86.584,4.0,116.0,0.173913043478261,9.0,18.3402646502836,0.0,6.85714285714286,57.26,0.0,0.0,23.0,4.30839002267574,10.0,0.0,0.0
+InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,4.0,8.0,433.119990348816,5.14488,0.0,27.0,0.0,5.0,0.0,0.0,1.0,26.0,11.0,80.3119,4.0,140.0,0.148148148148148,10.0,22.2908093278464,0.0,7.78799351000541,103.91,0.0,1.0,27.0,4.54320987654321,11.0,0.0,0.0
+InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,6.0,9.0,483.633985519409,5.9721,0.0,33.0,0.0,6.0,0.0,0.0,0.0,32.0,12.0,94.3106,8.0,164.0,0.242424242424242,16.0,28.2387511478421,1.0,11.6201582673886,83.64,0.0,2.0,33.0,8.62809917355372,17.0,2.0,2.0
+InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,6.0,0.0,314.246994018555,1.1972,0.0,24.0,8.0,6.0,0.0,0.0,0.0,25.0,0.0,109.031,20.0,98.0,0.833333333333333,21.0,25.0,5.0,20.3136,140.41,0.0,7.0,24.0,24.0,22.0,4.0,0.0
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,2.0,0.0,102.071997642517,0.9525,0.0,8.0,2.0,2.0,0.0,0.0,1.0,8.0,0.0,30.59,0.0,34.0,0.0,3.0,6.125,0.0,3.11111111111111,32.59,0.0,1.0,8.0,2.22222222222222,4.0,1.0,1.0
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,5.0,3.0,315.480996131897,4.5885,0.0,16.0,0.0,5.0,0.0,0.0,1.0,16.0,6.0,68.424,4.0,78.0,0.25,7.0,14.0625,0.0,5.55765595463138,82.48,0.0,0.0,16.0,3.49519890260631,8.0,0.0,0.0
+InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,5.0,4.0,377.114993095398,3.4966,0.0,24.0,0.0,7.0,2.0,0.0,1.0,23.0,11.0,82.3447,4.0,122.0,0.166666666666667,9.0,19.3263888888889,0.0,7.08692476260044,94.37,0.0,1.0,24.0,4.34567901234568,10.0,1.0,0.0
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,4.0,0.0,200.195999145508,2.2426,0.0,12.0,0.0,4.0,4.0,0.0,1.0,12.0,0.0,46.036,0.0,64.0,0.0,4.0,10.0833333333333,0.0,2.75,85.04,0.0,0.0,12.0,1.70132325141777,5.0,0.0,0.0
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,3.0,1.0,201.567995071411,3.3105,0.0,14.0,0.0,3.0,0.0,0.0,0.0,14.0,6.0,57.3968,3.0,64.0,0.214285714285714,7.0,12.0714285714286,0.0,5.77777777777778,41.82,0.0,1.0,14.0,4.88888888888889,8.0,1.0,1.0
+InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,3.0,1.0,241.657996177673,4.035,0.0,16.0,0.0,3.0,0.0,0.0,0.0,16.0,6.0,71.064,6.0,72.0,0.375,9.0,14.0625,0.0,7.35,45.61,0.0,0.0,16.0,4.81663516068053,10.0,0.0,0.0
+InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,6.0,0.0,264.147993087769,1.5832,0.0,20.0,0.0,6.0,0.0,0.0,0.0,20.0,6.0,69.314,9.0,90.0,0.45,11.0,18.05,0.0,9.8496,78.9,0.0,0.0,20.0,6.12,12.0,0.0,0.0
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,9.0,0.0,216.068996429443,-0.2631,0.0,15.0,0.0,3.0,0.0,0.0,1.0,15.0,0.0,40.9446,3.0,72.0,0.2,5.0,13.0666666666667,0.0,5.36507936507936,147.18,3.0,0.0,15.0,3.5,6.0,0.0,0.0
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,2.0,0.0,194.197998046875,2.6864,0.0,16.0,0.0,3.0,0.0,0.0,2.0,14.0,15.0,57.2017,1.0,76.0,0.0625,6.0,9.2421875,0.0,3.86776859504132,69.81,0.0,1.0,16.0,1.76,7.0,1.0,0.0
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,7.0,0.0,206.161997795105,0.3115,0.0,13.0,0.0,7.0,0.0,0.0,0.0,14.0,0.0,56.7168,5.0,58.0,0.384615384615385,7.0,14.0,0.0,7.3125,99.79,0.0,1.0,13.0,5.48096885813149,8.0,1.0,1.0
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,10.0,0.0,328.28999710083,2.642,0.0,22.0,0.0,10.0,0.0,0.0,0.0,22.0,6.0,92.7496,6.0,100.0,0.272727272727273,12.0,20.0454545454545,2.0,10.7142857142857,185.96,0.0,4.0,22.0,7.90842872008325,13.0,4.0,2.0
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,1.0,0.0,28.0099992752075,-0.1849,0.0,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,7.121,0.0,2.0,0.0,0.0,2.0,0.0,0.0,17.07,0.0,0.0,1.0,0.0,1.0,0.0,0.0
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,5.0,0.0,267.272001266479,5.1569,0.0,14.0,0.0,5.0,0.0,0.0,0.0,15.0,0.0,77.565,8.0,66.0,0.571428571428571,7.0,15.0,0.0,6.55401662049861,110.96,0.0,0.0,14.0,7.875,8.0,0.0,0.0
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,6.0,0.0,340.205991744995,5.9339,0.0,26.0,6.0,2.0,0.0,0.0,0.0,26.0,6.0,101.615,12.0,118.0,0.461538461538462,15.0,24.0384615384615,0.0,13.2231404958678,117.94,2.0,0.0,26.0,8.71005917159763,16.0,0.0,0.0
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,10.0,1.0,471.699988365173,-2.1639,1.0,37.0,0.0,10.0,0.0,0.0,0.0,34.0,6.0,117.7689,1.0,198.0,0.027027027027027,10.0,27.0460189919649,1.0,8.79084287200832,203.05,0.0,8.0,37.0,3.51734072022161,11.0,7.0,5.0
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv
index 63d020d..1dbc62c 100644
--- a/cv/data/csv/LOAEL_topological.csv
+++ b/cv/data/csv/LOAEL_topological.csv
@@ -1,440 +1,445 @@
-SMILES,MDEC-11,VCH-7,VPC-5,khs.ssCH2,VP-3,SP-0,MDEC-12,khs.aasC,MDEC-33,VPC-6,VP-4,SP-1,MDEC-13,fragC,VP-5,SP-2,khs.dS,ATSm1,VP-6,SP-3,khs.sSH,ATSm2,geomShape,VP-7,SP-4,ATSm3,SP-5,ATSm4,PetitjeanNumber,SP-6,VC-3,Kier1,SP-7,khs.sOH,khs.dsssP,VC-4,ATSm5,Kier2,topoShape,MDEN-22,ATSc1,VC-5,MDEO-22,TopoPSA,ATSc2,SC-3,Kier3,C1SP2,ATSc3,MDEC-22,khs.sF,C2SP2,ATSc4,MDEC-23,ATSp1,SC-5,C1SP3,ATSc5,C2SP3,khs.ddsN,khs.sCl,ATSp2,khs.aaCH,ATSp3,SCH-5,khs.sssN,WPATH,ATSp4,SCH-6,SPC-4,khs.ssO,ATSp5,SCH-7,SPC-5,khs.dssC,khs.sNH2,VP-0,khs.dsN,SPC-6,ECCEN,khs.ssNH,VCH-5,MDEO-11,VP-1,khs.ssS,VCH-6,VPC-4,khs.dO,MDEO-12,VP-2
-InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,0.0,0.297251284122467,3.84781551361084,5.0,4.8261604309082,14.1649255752563,0.0,3.0,2.18224716186523,4.60160636901855,4.03802442550659,9.5889539718628,0.0,1064.06994628906,2.58812427520752,9.06695079803467,0.0,80.5380325317383,1.76239788532257,7.27803897857666,0.0,33.411247253418,0.802934885025024,0.948762476444244,6.47003507614136,53.8253860473633,4.40848445892334,54.1557273864746,0.444444447755814,3.26565074920654,1.4749641418457,14.9173555374146,2.07287216186523,0.0,0.0,0.0510310381650925,63.4700775146484,6.01171875,0.800000011920929,0.5,0.422011852264404,0.124996617436409,0.0,,-0.204527392983437,1.74481725692749,3.12244892120361,0.0,-0.0625816434621811,7.63563060760498,0.0,5.0,0.0842152461409569,10.8951015472412,1671.08520507812,0.260110020637512,2.0,-0.0374845713376999,2.0,0.0,2.0,1986.61828613281,3.0,2874.470703125,0.246399641036987,1.0,753.0,2678.61987304688,0.403259873390198,3.48787593841553,1.0,2609.24438476562,0.511249542236328,6.45834922790527,0.0,0.0,13.9321451187134,0.0,8.3285026550293,301.0,2.0,0.114827267825603,0.0,8.18894577026367,0.0,0.250441700220108,2.23521614074707,0.0,0.0,7.31041860580444
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.111111111938953,0.167705103754997,1.57294845581055,8.0,3.68120312690735,9.96625518798828,4.01577949523926,0.0,1.0,1.85278844833374,2.48398947715759,6.75402021408081,0.894427180290222,1187.02001953125,1.93499660491943,6.03990364074707,0.0,14.7199764251709,1.09885156154633,4.7876935005188,0.0,15.9971113204956,0.74873548746109,0.589834570884705,3.51453518867493,20.6647415161133,3.00613451004028,18.3323707580566,0.444444447755814,1.83991479873657,0.697213590145111,10.5155553817749,1.04034233093262,0.0,0.0,0.0,12.3323707580566,4.67999982833862,0.800000011920929,0.0,0.197275653481483,0.0625,0.0,,-0.125174596905708,0.910683631896973,2.75,0.0,-0.022059790790081,9.90748405456543,0.0,0.0,0.0430801846086979,8.59655952453613,944.191284179688,0.0833333358168602,4.0,0.0414571054279804,4.0,0.0,0.0,1063.29992675781,0.0,1397.30212402344,0.0,2.0,315.0,1250.13012695312,0.16666667163372,1.75930559635162,0.0,823.581909179688,0.262891709804535,2.1989119052887,2.0,0.0,9.5512809753418,0.0,2.88035488128662,200.0,0.0,0.0,0.0,5.82355165481567,0.0,0.111803397536278,1.33956229686737,0.0,0.0,4.81365871429443
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0,0.0907718539237976,4.27517080307007,0.0,4.25868463516235,14.9662551879883,0.0,4.0,1.53261888027191,5.03488159179688,2.78280520439148,9.24803733825684,0.0,520.059997558594,1.83735752105713,9.4462833404541,,59.3382377624512,1.0295535326004,7.34388542175293,,31.0907783508301,0.726434886455536,0.785712778568268,5.27759647369385,69.7966995239258,4.07032012939453,64.6417007446289,0.5,2.62091851234436,2.46805334091187,16.3718814849854,1.85684418678284,,,0.392416596412659,60.6526908874512,6.01171875,1.0,0.0,0.276212781667709,0.788515388965607,0.0,20.2299995422363,-0.0928479954600334,2.65470051765442,3.27662110328674,0.0,-0.105688974261284,8.69190216064453,,10.0,0.0800458118319511,12.3619976043701,1788.92126464844,1.51036298274994,1.0,0.043412908911705,0.0,0.0,,2118.89111328125,8.0,3077.27563476562,0.0,0.0,744.0,3252.53540039062,0.16666667163372,5.67183017730713,,2800.99780273438,0.25,8.12655830383301,0.0,0.0,13.7354831695557,0.0,11.0436019897461,301.0,0.0,0.0,0.0,7.45107460021973,,0.0555555559694767,3.2610764503479,,0.0,7.37605953216553
-InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,0.286178559064865,0.0902630686759949,1.52087438106537,1.0,4.42312240600586,22.6396179199219,2.85227680206299,4.0,7.11775493621826,1.69609034061432,2.99299693107605,14.9434223175049,3.81638789176941,1986.10998535156,2.0487334728241,12.6684970855713,0.0,43.2145195007324,1.23961889743805,9.62779331207275,0.0,39.6578788757324,0.941666305065155,0.775148987770081,7.44694137573242,54.570484161377,5.76913738250732,54.6859321594238,0.5,4.00751352310181,0.73442941904068,27.24609375,3.04761838912964,3.0,0.0,0.0,55.7047996520996,15.0089235305786,1.0,2.06597971916199,0.998324871063232,0.0166666675359011,0.355689316987991,163.119995117188,-0.830695509910583,1.81173121929169,10.2083330154419,1.0,0.51707923412323,9.83304405212402,0.0,12.0,-0.346795171499252,15.6165952682495,1969.78576660156,0.0833333358168602,1.0,0.371152877807617,0.0,0.0,0.0,2231.376953125,8.0,2920.15380859375,0.0,0.0,2872.0,3026.7626953125,0.170103460550308,3.29952478408813,3.0,2989.29223632812,0.216506347060204,4.86470222473145,4.0,0.0,17.9058933258057,4.0,6.43344736099243,676.0,0.0,0.0,0.381571412086487,9.6083583831787,1.0,0.0561312772333622,1.17988204956055,0.0,1.68707680702209,6.78241920471191
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.0,0.278502225875854,5.07513189315796,2.0,6.16645097732544,13.4996356964111,0.0,0.0,4.4615421295166,5.51774215698242,3.44831490516663,8.34304141998291,0.0,478.079986572266,2.69017839431763,8.34166049957275,0.0,56.8876953125,1.70590054988861,6.90099382400513,0.0,31.5867538452148,0.933929324150085,1.16393792629242,4.82265472412109,73.2724914550781,4.03859043121338,90.4400482177734,0.5,2.42504143714905,2.80946946144104,14.4099721908569,1.55934536457062,0.0,0.0,0.454568654298782,42.1304550170898,5.17479181289673,1.0,0.0,0.508817732334137,1.65731203556061,0.0,62.6800003051758,-0.194331899285316,2.13230037689209,2.65927982330322,2.0,-0.0395347066223621,3.96540641784668,0.0,2.0,-0.0138863427564502,6.99928522109985,1708.55078125,1.06674861907959,2.0,0.00565024605020881,2.0,0.0,4.0,2025.01196289062,0.0,2885.89379882812,0.0641500279307365,1.0,567.0,2677.8310546875,0.347716152667999,5.07260036468506,0.0,2071.3046875,0.615596115589142,5.97718906402588,2.0,0.0,12.8249940872192,0.0,8.53145694732666,235.0,0.0,0.0372678004205227,0.25,7.62444305419922,1.0,0.184332758188248,5.94472932815552,2.0,0.0,8.20241355895996
-InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.125,0.0365953594446182,0.55086213350296,2.0,1.61436033248901,9.6817979812622,1.51185786724091,0.0,1.5,0.543477118015289,1.15374362468719,6.25755023956299,1.42275726795197,573.059997558594,0.649015843868256,5.12167978286743,0.0,22.5126934051514,0.399184584617615,3.53191804885864,0.0,16.6135902404785,0.867762565612793,0.129548981785774,3.18605184555054,23.7368316650391,2.07997059822083,20.7315120697021,0.5,1.4998060464859,0.275466829538345,11.0769233703613,0.610650420188904,0.0,0.0,0.0,23.0715236663818,5.671875,1.0,4.0612621307373,0.364419013261795,0.0,0.0,,-0.3445865213871,0.696923434734344,3.70370364189148,0.0,0.368721663951874,0.16666667163372,0.0,0.0,-0.405190736055374,1.88988161087036,735.499816894531,0.0,4.0,0.302039384841919,0.0,0.0,1.0,799.251586914062,0.0,988.957946777344,0.0,0.0,260.0,910.088134765625,0.0680413842201233,1.09341299533844,0.0,729.260864257812,0.164266422390938,2.0614230632782,2.0,0.0,8.51988410949707,2.0,2.38911962509155,151.0,3.0,0.0,0.0,4.72588682174683,0.0,0.0180421955883503,0.36317178606987,0.0,0.0,2.85856318473816
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,0.0,0.0643754005432129,0.807590544223785,1.0,1.77554035186768,9.8449354171753,0.0,3.0,2.18224716186523,0.802930772304535,1.1948025226593,6.09222412109375,0.0,205.050003051758,0.64647251367569,5.62678480148315,0.0,30.7489147186279,0.354987353086472,3.72395634651184,0.0,18.2318420410156,0.803885221481323,0.0826339572668076,2.70435452461243,27.2418785095215,2.00735235214233,27.9520568847656,0.5,1.305624127388,0.476120948791504,11.0769233703613,0.440141081809998,1.0,0.0,0.0,25.5642414093018,5.02422142028809,1.0,0.0,0.430065751075745,0.0385758392512798,0.0,46.5299987792969,-0.167006641626358,1.09929239749908,3.70370364189148,1.0,-0.18852624297142,2.33481526374817,0.0,6.0,0.202839002013206,7.61591911315918,686.090454101562,0.117851130664349,1.0,-0.0449024625122547,0.0,0.0,2.0,755.617309570312,3.0,954.267883300781,0.0,0.0,266.0,828.989013671875,0.0680413842201233,1.64910209178925,1.0,529.8056640625,0.184195280075073,2.01554727554321,1.0,0.0,7.97065448760986,0.0,2.54828882217407,155.0,0.0,0.0,0.5,4.1460108757019,0.0,0.0240562614053488,0.649613857269287,1.0,0.666666686534882,3.10079336166382
-InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,0.0,0.322794586420059,2.90940475463867,2.0,4.6666431427002,17.6983070373535,1.12478840351105,3.0,8.50727558135986,3.58173418045044,3.34725308418274,11.0873537063599,1.69891178607941,1212.08996582031,2.25339484214783,11.9675340652466,0.0,38.0917510986328,1.35009622573853,8.15523910522461,0.0,37.5815582275391,0.666986346244812,0.71968138217926,6.60681915283203,51.6867256164551,5.03832149505615,51.4854469299316,0.5,3.714524269104,1.40758347511292,18.7810649871826,2.29185461997986,0.0,0.0,0.0857578963041306,57.2038764953613,6.62224864959717,1.0,0.0,0.678459644317627,0.303021281957626,0.0,,-0.226721212267876,3.76160454750061,4.06559991836548,0.0,-0.0147260650992393,3.81499123573303,3.0,5.0,-0.0769924074411392,14.5546579360962,1635.85473632812,1.11541044712067,2.0,0.0597031563520432,3.0,0.0,0.0,1972.45239257812,3.0,2799.35864257812,0.117851130664349,0.0,1255.0,2849.39086914062,0.411054402589798,5.66123580932617,1.0,2770.7919921875,0.719620048999786,8.05831909179688,1.0,0.0,13.2194185256958,0.0,11.2497844696045,404.0,1.0,0.0481125228106976,0.814325273036957,8.4912281036377,0.0,0.226064890623093,2.23980665206909,3.0,0.516459047794342,7.33503913879395
-InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,0.0,0.0917475074529648,2.28189277648926,2.0,4.25312232971191,21.2232494354248,1.71464776992798,7.0,7.14635419845581,2.79999351501465,2.81618618965149,12.9674510955811,1.61451458930969,925.119995117188,1.95818734169006,12.8808031082153,0.0,45.8987693786621,1.12224113941193,9.4638557434082,0.0,36.3236694335938,0.657755076885223,0.560302436351776,7.38552904129028,58.5253219604492,6.35984659194946,63.7974739074707,0.454545468091965,4.84142160415649,0.895420014858246,24.2711067199707,2.59478664398193,0.0,0.0,0.0134987309575081,70.0388031005859,9.87128162384033,0.833333313465118,0.0,0.557290196418762,0.191200897097588,0.0,71.5199966430664,-0.233581453561783,3.33446025848389,5.79561042785645,0.0,0.0411930680274963,5.49318552017212,4.0,10.0,-0.0091674504801631,15.3983068466187,1592.0673828125,1.04390573501587,4.0,0.101698078215122,0.0,2.0,1.0,1893.42724609375,5.0,2698.53637695312,0.0,1.0,1865.0,3003.16674804688,0.12359693646431,6.07639122009277,0.0,2861.79443359375,0.308198094367981,8.34957599639893,0.0,0.0,14.921350479126,0.0,12.7470693588257,490.0,0.0,0.0,1.44224953651428,8.06582641601562,0.0,0.0448895953595638,1.81182384490967,4.0,0.0,5.99667167663574
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.125,0.027377737686038,0.347867757081985,0.0,1.47491872310638,8.10444831848145,3.32753610610962,2.0,0.333333343267441,0.290380626916885,0.907471597194672,5.36370325088501,1.09204828739166,419.010009765625,0.535497665405273,4.08367490768433,0.0,11.7744693756104,0.243633925914764,3.24060010910034,0.0,11.6641836166382,0.852358758449554,0.118634916841984,2.33665585517883,13.6641836166382,1.69104409217834,12.6641836166382,0.5,0.971404492855072,0.164266422390938,9.09090900421143,0.554737865924835,0.0,0.0,0.0,8.33209228515625,4.79289960861206,1.0,0.0,0.151841133832932,0.0,0.0,9.22999954223633,-0.0862094461917877,0.40824830532074,2.84444451332092,0.0,0.00200196006335318,6.67872285842896,0.0,7.0,0.0071904007345438,7.00378656387329,557.022033691406,0.0,1.0,-0.000763180374633521,0.0,0.0,0.0,593.067016601562,4.0,706.748291015625,0.0,0.0,170.0,609.726684570312,0.0833333358168602,0.925812005996704,1.0,369.006317138672,0.117851130664349,1.17459428310394,0.0,0.0,6.87234973907471,0.0,1.19574868679047,125.0,0.0,0.0,0.0,3.63309836387634,0.0,0.0277777779847383,0.313275456428528,0.0,0.0,2.27315974235535
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.544508993625641,0.0277777779847383,1.51242673397064,10.0,5.35370397567749,20.777811050415,8.30852031707764,2.0,5.00828838348389,1.42923772335052,3.17791032791138,13.5656108856201,3.53208184242249,3600.0400390625,2.07339024543762,10.5544385910034,0.0,31.0978755950928,1.06930863857269,8.48372745513916,0.0,29.9925518035889,0.94630342721939,0.457961708307266,6.11735105514526,37.5414886474609,4.73459577560425,42.6492881774902,0.470588237047195,2.94688487052917,0.635919213294983,26.0357151031494,1.70861983299255,0.0,0.0,0.0,43.9776573181152,15.7889270782471,0.888888895511627,0.0,0.544975399971008,0.0448895953595638,0.200000002980232,52.5999984741211,-0.3643958568573,1.15181839466095,10.053539276123,2.0,0.196051120758057,16.3074645996094,0.0,4.0,-0.035453774034977,19.6782150268555,1593.48608398438,0.248005643486977,6.0,-0.322182655334473,8.0,0.0,0.0,1729.32397460938,4.0,2116.28857421875,0.0,0.0,2388.0,2239.41625976562,0.0833333358168602,2.93108129501343,2.0,2128.32373046875,0.096225045621395,4.20715475082397,2.0,0.0,18.1681632995605,0.0,5.50676584243774,690.0,0.0,0.0,0.200000002980232,10.9991140365601,0.0,0.0277777779847383,1.36898148059845,2.0,1.26491105556488,7.57551145553589
-InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,0.0,0.4352146089077,4.22801399230957,2.0,5.16219615936279,17.1983070373535,1.43458831310272,2.0,6.45510816574097,5.40672016143799,3.99592351913452,10.8070793151855,0.993219435214996,1015.08001708984,2.63785648345947,10.2264137268066,0.0,79.9714202880859,1.59174394607544,7.65910482406616,0.0,34.6786918640137,0.734151124954224,0.961963832378387,6.82029151916504,58.1767959594727,5.29377841949463,71.5603637695312,0.5,3.83800935745239,1.16459262371063,19.3263893127441,2.57373046875,0.0,0.0,0.0155869917944074,98.3399963378906,7.92000007629395,1.0,0.0,0.698850095272064,0.332788020372391,0.0,,-0.356642156839371,2.49331903457642,4.15879011154175,0.0,0.0519969090819359,5.82961845397949,3.0,5.0,0.0612847097218037,14.4412622451782,1613.55224609375,0.608359217643738,3.0,-0.257325053215027,3.0,0.0,1.0,1932.22741699219,4.0,2821.77661132812,0.0641500279307365,1.0,1087.0,2941.099609375,0.30731725692749,4.20538949966431,1.0,2770.91625976562,0.665651738643646,7.96086883544922,0.0,0.0,14.5674390792847,0.0,11.6233434677124,355.0,0.0,0.0496903993189335,0.0,8.29586887359619,0.0,0.235039800405502,2.60053944587708,0.0,0.0,6.71203279495239
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,0.0,0.376418590545654,0.0,0.878310084342957,6.07735013961792,0.0,0.0,0.0,0.0,0.0,2.94337558746338,0.0,39.0499992370605,0.0,3.52072596549988,0.0,31.687198638916,0.0,1.73205077648163,0.0,12.5193958282471,0.691291034221649,0.0,0.0,39.4321250915527,0.0,23.5919132232666,0.333333343267441,0.0,1.90012776851654,7.0,0.0,2.0,0.0,0.420848786830902,0.0,1.85185182094574,0.5,0.0,0.341715097427368,0.222692251205444,0.0,40.4599990844727,-0.120417557656765,1.65470051765442,2.66666674613953,0.0,-0.170003339648247,0.0,0.0,0.0,0.119563356041908,0.0,353.738128662109,0.866025388240814,2.0,0.0,0.0,0.0,3.0,365.384185791016,0.0,425.074951171875,0.0,0.0,42.0,205.307388305664,0.0,2.5980761051178,0.0,0.0,0.0,0.577350258827209,0.0,0.0,5.37345790863037,0.0,0.0,29.0,0.0,0.0,0.5,2.5059130191803,0.0,0.0,1.19230616092682,0.0,0.0,3.28422093391418
-InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,0.200000002980232,0.07408207654953,1.75068759918213,2.0,4.01658630371094,19.1564903259277,1.09624147415161,2.0,4.09288930892944,1.84213149547577,2.71217250823975,12.3517036437988,2.71335864067078,1559.11999511719,1.7058641910553,11.2794151306152,0.0,45.5127906799316,0.910924196243286,8.16700267791748,0.0,41.0039138793945,0.901038706302643,0.483398526906967,7.1740927696228,52.375301361084,5.00403213500977,57.1450538635254,0.5,3.33839631080627,0.78316992521286,22.2908096313477,2.00412178039551,1.0,0.0,0.0323152802884579,58.1687660217285,10.518627166748,1.0,3.63872194290161,0.883558392524719,0.0960598140954971,0.100000001490116,,-0.67130446434021,2.3205931186676,6.84297513961792,0.0,0.523445844650269,5.75777912139893,0.0,6.0,-0.682976067066193,7.11354064941406,1770.25183105469,0.343443363904953,4.0,0.774102389812469,0.0,0.0,1.0,2013.91296386719,4.0,2744.28588867188,0.0,0.0,1797.0,2763.7626953125,0.151374712586403,3.77863430976868,2.0,2654.77221679688,0.264858663082123,6.91750574111938,2.0,0.0,15.3539524078369,2.0,8.6490707397461,571.0,3.0,0.0,0.94494080543518,8.92169284820557,0.0,0.0486111119389534,1.30600559711456,2.0,1.04004192352295,6.36542463302612
-InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,0.0,0.0958543494343758,1.40609633922577,7.0,4.38994264602661,16.777811050415,0.0,3.0,1.28489828109741,1.45897471904755,2.9847207069397,11.7203464508057,0.0,1752.05004882812,2.08001637458801,10.1070346832275,0.0,27.3564777374268,1.14152884483337,8.34499740600586,0.0,28.2433586120605,0.789559662342072,0.729446649551392,6.37298536300659,37.5172233581543,5.10615491867065,36.5169448852539,0.5,3.22738575935364,0.546148478984833,18.7810649871826,2.10308742523193,0.0,0.0,0.0,28.5751724243164,9.62975788116455,1.0,0.0,0.433755367994308,0.0529237762093544,0.0,,-0.216624513268471,1.22850155830383,5.7619047164917,2.0,-0.0241902191191912,21.8486289978027,1.0,9.0,0.0597036592662334,13.3651676177979,1432.98376464844,0.201184466481209,5.0,-0.114233329892159,2.0,0.0,0.0,1618.84606933594,8.0,2092.19262695312,0.0,2.0,1669.0,2001.04028320312,0.268728733062744,2.80429005622864,0.0,1573.30212402344,0.297409504652023,3.71874499320984,1.0,0.0,13.696403503418,0.0,4.52124500274658,638.0,0.0,0.0,0.0,8.39325332641602,0.0,0.102622978389263,1.15266513824463,1.0,0.0,6.05024814605713
-InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,0.16666667163372,0.0237628296017647,2.44412589073181,2.0,4.27851963043213,13.5960121154785,2.63999533653259,2.0,0.333333343267441,1.97632420063019,3.24698185920715,8.50414943695068,0.63245552778244,718.080017089844,1.36853063106537,7.53960704803467,1.0,34.0105018615723,0.787162601947784,5.32280158996582,0.0,33.4600944519043,0.88973879814148,0.433078467845917,4.29217720031738,41.8285140991211,2.67718195915222,39.6421890258789,0.5,1.81209897994995,1.09271574020386,16.0555553436279,1.07488453388214,0.0,1.0,0.111803397536278,37.3202018737793,7.55555534362793,1.0,0.0,0.454891264438629,0.0124225998297334,1.5,103.730003356934,-0.347947120666504,1.63090085983276,5.26748991012573,0.0,0.308358460664749,4.34811925888062,0.0,6.0,-0.193633466959,5.46568870544434,819.64208984375,0.16666667163372,4.0,-0.044901080429554,0.0,1.0,0.0,910.014831542969,4.0,1175.302734375,0.0,0.0,661.0,1146.54284667969,0.0833333358168602,2.77902126312256,3.0,1010.36560058594,0.107038088142872,4.1072244644165,0.0,0.0,11.7784557342529,0.0,4.10325860977173,274.0,0.0,0.0,0.5,7.89214563369751,0.0,0.0277777779847383,1.58301293849945,2.0,0.825481832027435,6.06010055541992
-InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,0.512992799282074,0.567346453666687,2.85223865509033,1.0,4.86746454238892,20.8948230743408,1.26753270626068,6.0,13.4611682891846,3.14197707176208,2.70314836502075,12.2071371078491,6.60259008407593,1062.09997558594,1.76588320732117,12.9704914093018,0.0,46.7760009765625,0.955172955989838,10.2948322296143,0.0,35.0205078125,0.741801738739014,0.407919257879257,6.66667222976685,58.5799865722656,4.7119140625,72.014289855957,0.461538463830948,3.28653883934021,1.83852887153625,23.2806129455566,1.83006012439728,0.0,0.0,0.180165395140648,56.5101928710938,8.02469158172607,0.857142865657806,0.0,0.867011725902557,0.362099081277847,0.0,26.2999992370605,-0.373398035764694,4.02894496917725,4.6094183921814,1.0,0.00934505928307772,0.200000002980232,7.0,6.0,-0.103439927101135,6.09323167800903,1342.4404296875,1.49606931209564,5.0,0.0371392406523228,0.0,0.0,1.0,1614.43933105469,0.0,2160.51586914062,0.496193736791611,0.0,1966.0,2147.04028320312,0.94334763288498,8.00644397735596,1.0,1825.26159667969,1.37877488136292,9.74153327941895,2.0,0.0,15.0352993011475,0.0,12.9002256393433,566.0,0.0,0.407229274511337,0.0,8.0116662979126,0.0,0.510164797306061,2.95671677589417,1.0,0.5,7.21157789230347
-InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,0.0,0.190698266029358,2.52521157264709,3.0,4.06366586685181,13.7316865921021,1.47342324256897,4.0,11.302638053894,3.61139154434204,3.04266119003296,8.98607063293457,2.21649074554443,883.049987792969,2.40812182426453,8.79903984069824,0.0,23.1854400634766,1.54974961280823,7.38778877258301,0.0,23.0766162872314,0.623101592063904,0.96431452035904,6.46965074539185,36.0973320007324,5.68020391464233,40.6512336730957,0.428571432828903,4.28028917312622,0.780680179595947,13.9591836929321,3.12058901786804,1.0,0.0,0.0,39.4492454528809,5.080078125,0.75,0.0,0.480063945055008,0.18280827999115,0.0,,-0.136390775442123,1.73618686199188,2.27555561065674,1.0,-0.0201221220195293,3.41702961921692,1.0,5.0,-0.324326545000076,15.299859046936,1298.21545410156,0.53572005033493,2.0,0.262444376945496,3.0,0.0,0.0,1596.94848632812,2.0,2410.76220703125,0.0,1.0,600.0,2585.56689453125,0.156472027301788,4.05813121795654,0.0,2085.69165039062,0.481190651655197,6.79073429107666,2.0,0.0,10.5196094512939,0.0,10.9176359176636,240.0,0.0,0.0,0.94494080543518,6.34832191467285,0.0,0.0759299695491791,1.73547291755676,2.0,0.0,5.25621271133423
-InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,1.14471423625946,0.128915131092072,2.13377785682678,0.0,3.45281791687012,14.2067422866821,1.29161906242371,2.0,5.9572377204895,1.98741912841797,1.81507468223572,8.85889625549316,5.03355169296265,883.059997558594,1.07149112224579,8.61765575408936,0.0,22.4033718109131,0.590678095817566,7.13969039916992,0.0,21.99338722229,0.845071732997894,0.330229431390762,5.30495119094849,34.1798667907715,3.89153861999512,36.9275665283203,0.5,2.53646850585938,1.04977834224701,15.3900003433228,1.77448058128357,1.0,0.0,0.0721687823534012,32.0934295654297,5.78000020980835,1.0,1.14471423625946,0.539413750171661,0.465007752180099,0.0,,-0.28415858745575,1.95773088932037,2.88000011444092,4.0,0.011766810901463,2.38110160827637,0.0,3.0,0.0456334538757801,5.42803478240967,1185.62878417969,1.09384369850159,3.0,-0.185609415173531,0.0,0.0,0.0,1404.53869628906,3.0,2047.37646484375,0.0833333358168602,0.0,661.0,1982.95483398438,0.346225053071976,5.18725872039795,0.0,1575.23657226562,0.557809770107269,6.9371132850647,3.0,0.0,10.9675388336182,1.0,8.52343082427979,251.0,1.0,0.0279508493840694,0.650697648525238,5.95959186553955,0.0,0.0909911692142487,2.35481786727905,2.0,0.0,4.95233535766602
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.0,0.33001434803009,2.11804819107056,1.0,3.16962599754333,8.83649921417236,1.27788615226746,0.0,3.53277564048767,2.40331554412842,2.59290361404419,6.36017322540283,1.80720400810242,420.040008544922,1.63940167427063,5.83615779876709,0.0,20.2077178955078,0.989389538764954,5.25353574752808,0.0,19.5304851531982,0.855962336063385,0.54214209318161,4.85184049606323,30.9512157440186,3.55030250549316,27.1199321746826,0.5,2.51580548286438,0.564040184020996,8.31999969482422,1.70147168636322,0.0,0.0,0.0,18.1704959869385,3.0,1.0,1.0,0.145797193050385,0.123296104371548,0.0,,-0.120427832007408,0.816229462623596,1.171875,0.0,0.0696611776947975,2.57512259483337,0.0,5.0,-0.0235239528119564,6.87156677246094,1058.34155273438,0.247525274753571,1.0,0.00887194089591503,0.0,0.0,0.0,1292.60656738281,0.0,1908.05334472656,0.196418553590775,1.0,213.0,1534.40808105469,0.431443691253662,2.20885157585144,0.0,976.58837890625,0.739593327045441,4.15471124649048,1.0,0.0,7.87578678131104,1.0,5.49978685379028,134.0,1.0,0.0942852050065994,0.0,4.85597991943359,0.0,0.21249720454216,1.27638912200928,0.0,0.0,4.0163311958313
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.25,0.0,0.102062076330185,0.0,1.0,4.99156379699707,0.0,0.0,0.0,0.0,0.25,2.80806040763855,0.0,114.040000915527,0.0,1.92166829109192,0.0,13.9738206863403,0.0,1.39384686946869,0.0,12.9699382781982,,0.0,0.288675129413605,10.481086730957,0.0,5.32836771011353,0.5,0.0,0.102062076330185,6.0,0.0,0.0,0.0,0.0,1.0,3.20000004768372,1.0,0.0,0.465965896844864,0.0,0.5,59.0,-0.445845037698746,0.288675129413605,3.0,0.0,0.371464520692825,0.0,0.0,0.0,-0.193221598863602,0.0,67.4340057373047,0.0,0.0,0.0346191860735416,0.0,0.0,0.0,58.8526954650879,0.0,53.4732856750488,0.0,0.0,31.0,38.9932022094727,0.0,0.577350258827209,2.0,12.0569543838501,0.0,0.288675129413605,0.0,0.0,4.72474479675293,0.0,0.0,29.0,0.0,0.0,0.0,2.65361380577087,0.0,0.0,0.20412415266037,1.0,1.0,1.97474491596222
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,0.0,0.0907718539237976,1.81020605564117,1.0,3.59878826141357,15.4578189849854,1.70922160148621,4.0,2.78208088874817,2.07993912696838,2.27206492424011,9.97941780090332,0.91774445772171,876.049987792969,1.59427058696747,8.96933937072754,0.0,38.7489128112793,0.945567429065704,7.57453918457031,0.0,27.2318420410156,0.655399203300476,0.489224970340729,5.64626455307007,41.5739707946777,4.34582042694092,47.3447151184082,0.5,2.89583516120911,0.816502928733826,17.3553714752197,1.83991479873657,1.0,0.0,0.0279508493840694,41.5527610778809,7.51300716400146,1.0,0.0,0.428665369749069,0.145252838730812,0.0,46.5299987792969,-0.195726826786995,1.66637456417084,3.85484838485718,1.0,-0.0870365798473358,9.9319200515747,0.0,10.0,0.123690098524094,15.5791988372803,1450.49975585938,0.733301997184753,2.0,0.0194542463868856,0.0,0.0,2.0,1688.53015136719,8.0,2362.88891601562,0.0,0.0,876.0,2526.18823242188,0.16666667163372,4.3791937828064,1.0,2229.13525390625,0.25,6.63413238525391,1.0,0.0,12.8574056625366,0.0,9.03979682922363,320.0,0.0,0.0,0.333333343267441,7.1542649269104,0.0,0.0555555559694767,1.5047060251236,1.0,0.81649661064148,5.31753778457642
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,0.0423489958047867,0.650328814983368,0.0,1.9888436794281,9.09601211547852,0.0,3.0,2.38110160827637,0.685604989528656,1.3354606628418,6.37700986862183,0.0,420.010009765625,0.861140131950378,5.32368564605713,,13.7744693756104,0.345625728368759,4.43315410614014,,14.3320922851562,0.728019118309021,0.18893301486969,3.60758376121521,18.6641845703125,2.79330086708069,17.9962768554688,0.428571432828903,1.37313032150269,0.220051839947701,9.55102062225342,0.885919213294983,,,0.0,13.9962759017944,4.48148155212402,0.75,0.0,0.0548681356012821,0.0426901616156101,0.0,20.2299995422363,-0.0177934914827347,0.538451671600342,2.26843094825745,0.0,-0.00858548190444708,12.4071960449219,,10.0,-0.00100874260533601,11.3998241424561,761.106994628906,0.164266422390938,0.0,-4.63296273665037e-05,0.0,,,861.534057617188,9.0,1113.91076660156,0.0,,240.0,1015.08331298828,0.185395404696465,1.44017744064331,,706.953125,0.190371423959732,2.34362530708313,0.0,0.0,7.14336585998535,,3.05891346931458,151.0,,0.0,0.0,4.21164083480835,,0.0598527938127518,0.491756230592728,,0.0,2.88317441940308
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,1.22054314613342,0.0710051730275154,1.19711399078369,0.0,2.30096840858459,10.7151784896851,2.41710042953491,4.0,4.38093566894531,1.24140799045563,1.20593225955963,6.54091262817383,6.93853282928467,659.030029296875,0.64602142572403,5.9002366065979,0.0,15.9089260101318,0.362743228673935,4.63799905776978,0.0,15.3286466598511,0.837504863739014,0.143960177898407,3.06608533859253,21.5455856323242,2.04672574996948,20.8266448974609,0.5,1.44879221916199,0.522541344165802,12.0714282989502,0.734461724758148,1.0,0.0,0.0,15.9928302764893,5.18559551239014,1.0,0.0,0.2834792137146,0.144337564706802,0.0,41.8199996948242,-0.261209905147552,1.156653881073,3.27272725105286,0.0,0.193345576524734,0.5,0.0,3.0,-0.0716546773910522,5.60977554321289,748.925903320312,0.272165536880493,3.0,-0.0173166077584028,0.0,0.0,0.0,828.868041992188,2.0,1095.64196777344,0.0,0.0,312.0,1026.84265136719,0.0555555559694767,2.48169636726379,1.0,695.541809082031,0.205950379371643,3.17625427246094,1.0,0.0,8.95737648010254,1.0,3.96793818473816,168.0,0.0,0.0,0.0,4.45737600326538,0.0,0.020833333954215,1.13498711585999,0.0,0.5,3.29031252861023
-InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,2.21366882324219,0.146628126502037,2.29290461540222,0.0,3.26831603050232,11.63782787323,0.0,0.0,1.19055080413818,2.24835228919983,1.75066792964935,6.85839080810547,4.44104909896851,814.059997558594,1.0059118270874,6.88073015213013,0.0,23.3421745300293,0.732898950576782,4.98302030563354,0.0,20.1949462890625,0.764812529087067,0.205664664506912,3.11692237854004,32.3356399536133,1.90789639949799,31.3670425415039,0.5,1.49074363708496,1.66592991352081,13.0666666030884,0.716743171215057,1.0,0.0,0.25,23.5804290771484,4.88842964172363,1.0,1.10520946979523,0.280997186899185,0.494389832019806,0.0,,-0.249642416834831,2.10518193244934,3.22560000419617,1.0,0.231188908219337,0.0,0.0,0.0,-0.175473555922508,0.0,1070.0537109375,0.665320515632629,3.0,0.048837698996067,0.0,0.0,0.0,1219.33142089844,0.0,1677.45690917969,0.117851130664349,1.0,375.0,1375.05322265625,0.126966953277588,3.52830648422241,0.0,1131.64526367188,0.31812247633934,4.06979179382324,3.0,0.0,10.4608125686646,2.0,4.62201547622681,182.0,1.0,0.0612372420728207,0.0,5.41081285476685,0.0,0.0580047480762005,2.49291849136353,0.0,0.0,5.17838335037231
-InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,1.08738040924072,0.0756873562932014,2.15218544006348,0.0,3.09059166908264,11.4222850799561,2.24936532974243,4.0,4.38093566894531,1.83192503452301,2.20429730415344,7.07891750335693,6.31559371948242,690.039978027344,0.854770064353943,6.1132230758667,0.0,23.036678314209,0.55296003818512,4.7760705947876,0.0,19.6682167053223,0.779199957847595,0.246362522244453,3.79110765457153,25.8851547241211,2.12644124031067,29.505786895752,0.444444447755814,1.65587031841278,0.550634443759918,13.0666666030884,0.803497314453125,1.0,0.0,0.0,21.6626148223877,5.91499996185303,0.800000011920929,0.0,0.299844205379486,0.176776692271233,0.0,67.120002746582,-0.271539956331253,1.10028660297394,3.5,0.0,0.20555567741394,0.5,0.0,4.0,-0.0877036303281784,5.60977554321289,985.820251464844,0.19245009124279,2.0,-0.0316442996263504,0.0,0.0,0.0,1092.86328125,2.0,1440.13098144531,0.0,0.0,380.0,1408.74438476562,0.0555555559694767,2.28725790977478,1.0,1048.8349609375,0.189678534865379,3.68419766426086,1.0,0.0,10.1821212768555,1.0,3.985595703125,197.0,0.0,0.0,0.0,5.79449319839478,1.0,0.020833333954215,1.44158387184143,0.0,0.5,4.01505756378174
-InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,3.35238170623779,0.106045968830585,2.81161236763,0.0,4.23605346679688,20.353006362915,7.29578018188477,6.0,7.90559387207031,2.9533519744873,2.94691467285156,12.5399312973022,11.8224210739136,2434.05004882812,1.63872146606445,12.3443546295166,0.0,30.0433826446533,0.856932818889618,9.11788082122803,0.0,30.1869125366211,0.804100275039673,0.502073585987091,7.56900882720947,44.7647819519043,5.33018016815186,49.259334564209,0.5,3.12817430496216,1.98922491073608,23.2806129455566,2.18633794784546,1.0,0.0,0.223606795072556,49.8128623962402,9.66686534881592,1.0,0.0,0.423524558544159,0.255401641130447,0.0,62.1300010681152,-0.223879605531693,3.15124535560608,5.9903998374939,2.0,-0.0263460818678141,3.43386721611023,0.0,7.0,0.110904671251774,12.9147500991821,1854.10339355469,0.788837313652039,6.0,-0.155965179204941,0.0,0.0,0.0,2143.13427734375,6.0,3001.64086914062,0.0,1.0,1818.0,3127.96044921875,0.136082768440247,5.39512586593628,1.0,2953.65161132812,0.330804079771042,8.64449882507324,2.0,0.0,17.1222381591797,1.0,11.7879323959351,520.0,0.0,0.0,0.200000002980232,8.88699150085449,0.0,0.0481125228106976,2.16961765289307,1.0,0.31622776389122,7.72060489654541
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,0.0385360643267632,0.306271016597748,0.0,1.05158722400665,6.85337114334106,0.0,3.0,1.65096366405487,0.298112750053406,0.572996973991394,4.19837713241577,0.0,217.029998779297,0.32458508014679,3.87279200553894,0.0,10.4944448471069,0.0909610167145729,2.86036610603333,0.0,9.66446208953857,0.669731736183167,0.00621129991486669,1.81676292419434,13.3289251327515,1.33160018920898,11.8823909759521,0.400000005960464,0.504473328590393,0.244108095765114,7.11111116409302,0.0680413842201233,1.0,0.0,0.0,5.02445030212402,2.72222232818604,0.666666686534882,0.0,0.09298737347126,0.0215165745466948,0.0,72.2699966430664,-0.0189520716667175,0.760079681873322,1.70414197444916,0.0,-0.0267242919653654,1.65096366405487,0.0,6.0,-0.000209629492019303,5.85380077362061,417.245635986328,0.16666667163372,0.0,-0.0197017807513475,0.0,0.0,0.0,452.955139160156,3.0,567.394409179688,0.0,0.0,84.0,430.126800537109,0.0680413842201233,1.47827804088593,0.0,150.62841796875,0.20412415266037,1.55802857875824,0.0,2.0,4.83396482467651,0.0,2.07593297958374,67.0,0.0,0.0,0.0,2.53899097442627,0.0,0.0240562614053488,0.342518478631973,0.0,0.0,1.81825315952301
-InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,1.5,0.072150856256485,1.64580571651459,2.0,3.24919033050537,14.7507123947144,2.93766689300537,2.0,2.10257887840271,1.83555817604065,1.95267963409424,9.3760290145874,3.04879641532898,1301.06005859375,1.24813079833984,9.22469139099121,0.0,30.3416557312012,0.681388914585114,6.75450992584229,0.0,25.1389274597168,0.704979479312897,0.350694715976715,4.782310962677,37.5021171569824,3.61370658874512,35.7742614746094,0.444444447755814,2.35476040840149,1.70994091033936,16.3718814849854,1.45804238319397,0.0,0.0,0.25,32.7127952575684,6.84000015258789,0.800000011920929,0.5,0.467361837625504,0.206168875098228,0.0,,-0.246836364269257,2.32824087142944,4.4963264465332,0.0,-0.0536391399800777,4.35397911071777,0.0,7.0,0.114303968846798,8.45763683319092,1274.09997558594,0.636082768440247,4.0,-0.071491114795208,0.0,0.0,1.0,1454.19665527344,4.0,1977.39721679688,0.144337564706802,1.0,802.0,1799.701171875,0.16666667163372,3.81979632377625,1.0,1717.74694824219,0.249296993017197,4.62952470779419,1.0,0.0,12.6985683441162,0.0,6.47435474395752,305.0,2.0,0.0559016987681389,0.0,6.92963314056396,0.0,0.0600526407361031,1.63339912891388,1.0,0.333333343267441,6.18760967254639
-InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,0.0,0.240140870213509,2.30941414833069,2.0,3.95567321777344,14.2067422866821,0.0,2.0,4.11402320861816,2.41049361228943,2.63085842132568,8.84155368804932,0.0,558.070007324219,1.58332753181458,8.77575302124023,0.0,40.0660972595215,0.923632979393005,6.89256525039673,0.0,26.4794769287109,0.701494872570038,0.499780982732773,5.16132640838623,43.6569976806641,3.91432476043701,48.1667518615723,0.444444447755814,2.56596803665161,0.779419720172882,15.3900003433228,1.73054313659668,0.0,0.0,0.0134987309575081,43.877857208252,5.78000020980835,0.800000011920929,0.0,0.554324805736542,0.209694892168045,0.0,,-0.29144275188446,2.36467933654785,3.19113564491272,1.0,0.0519745349884033,5.15518665313721,3.0,5.0,-0.0421551801264286,11.1995935440063,1161.53796386719,0.786957681179047,3.0,-0.0978613793849945,1.0,0.0,2.0,1371.25012207031,4.0,1948.89733886719,0.078567422926426,1.0,684.0,1829.86791992188,0.341384649276733,4.40923833847046,0.0,1454.82495117188,0.521960139274597,5.98170328140259,1.0,0.0,11.1354570388794,0.0,7.72555923461914,276.0,0.0,0.0527046285569668,0.0,6.50082206726074,0.0,0.172675892710686,1.81168293952942,1.0,0.0,5.09187793731689
-InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,0.0,0.0401238948106766,0.938388526439667,0.0,2.2693989276886,11.4746913909912,0.617213428020477,2.0,0.793700516223907,0.918458342552185,1.31902575492859,6.95352554321289,0.696238338947296,415.070007324219,0.836329340934753,6.66292095184326,0.0,24.9456043243408,0.424434900283813,4.69251155853271,0.0,25.2246952056885,0.652840852737427,0.152220711112022,3.25066614151001,30.9348983764648,2.24578189849854,31.6079387664795,0.444444447755814,1.40729701519012,0.576769828796387,13.0666666030884,0.541233360767365,1.0,0.0,0.0323152802884579,25.9285545349121,5.36507940292358,0.800000011920929,0.0,0.446834176778793,0.0768570229411125,0.0,110.360000610352,-0.346990346908569,1.77216470241547,3.81096410751343,0.0,0.282069772481918,3.30192732810974,0.0,6.0,-0.266479015350342,5.78095483779907,945.834899902344,0.348461717367172,0.0,0.182552009820938,0.0,0.0,0.0,1057.31604003906,4.0,1435.90881347656,0.0,0.0,378.0,1296.7421875,0.0833333358168602,2.86154723167419,1.0,993.5869140625,0.125,3.88553094863892,1.0,1.0,8.37303352355957,1.0,4.57359743118286,198.0,0.0,0.0,0.94494080543518,4.69895887374878,0.0,0.0277777779847383,0.914551973342896,2.0,0.94494080543518,3.52357959747314
-InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,0.0,0.147059231996536,2.89702010154724,1.0,4.88291597366333,18.8445701599121,0.0,6.0,10.8713521957397,3.62283039093018,3.45775604248047,12.4179229736328,0.0,1031.08996582031,2.33010578155518,11.3063735961914,0.0,52.1271514892578,1.30397474765778,9.57447910308838,0.0,35.8764953613281,0.845540285110474,0.708503007888794,8.0888671875,55.3923835754395,6.43694400787354,66.8488464355469,0.461538463830948,4.1516056060791,0.99232703447342,20.7270412445068,2.75128197669983,1.0,0.0,0.0,73.7549896240234,9.0,0.857142865657806,0.333333343267441,0.530870735645294,0.194404438138008,0.0,26.0200004577637,-0.231393575668335,1.92723095417023,4.54321002960205,0.0,0.0137826073914766,6.87475109100342,0.0,10.0,-0.0387717559933662,20.3441314697266,2032.32336425781,0.486467778682709,2.0,-0.0562202110886574,0.0,0.0,3.0,2418.95092773438,6.0,3443.98071289062,0.0,1.0,1601.0,3753.93896484375,0.206930264830589,4.55821561813354,0.0,3420.6572265625,0.482073456048965,7.69438123703003,1.0,0.0,15.4774780273438,0.0,11.3360910415649,534.0,2.0,0.0,0.25,8.70614337921143,0.0,0.0714328810572624,2.01674127578735,1.0,0.0,6.79236841201782
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.0,0.00962250493466854,0.146361693739891,0.0,0.805794417858124,6.69023466110229,0.0,1.0,1.0,0.10611267387867,0.421376675367355,4.30453062057495,0.0,124.040000915527,0.224254429340363,3.6421070098877,0.0,10.8544330596924,0.055412694811821,2.59263896942139,0.0,10.1630182266235,0.8118656873703,0.0182291343808174,1.80083346366882,12.8826694488525,1.25044357776642,10.9379043579102,0.400000005960464,0.451184451580048,0.120451420545578,7.11111116409302,0.235702261328697,1.0,0.0,0.0,6.41173124313354,3.23966932296753,0.666666686534882,0.333333343267441,0.282010853290558,0.0144337564706802,0.0,,-0.122748136520386,0.5,2.0,4.0,-0.139307796955109,1.65096366405487,0.0,1.0,0.0910447984933853,2.62074136734009,346.908172607422,0.16666667163372,0.0,0.0637135580182076,0.0,0.0,0.0,370.574249267578,3.0,438.279449462891,0.0,0.0,88.0,334.605285644531,0.102062076330185,1.04044008255005,0.0,156.071792602539,0.0589255653321743,1.05473780632019,1.0,0.0,4.57369136810303,0.0,1.04044008255005,69.0,0.0,0.0,0.0,2.34381866455078,0.0,0.0192450098693371,0.184552550315857,0.0,0.0,1.43925964832306
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,1.06486093997955,0.0,0.595967471599579,0.0,1.61650276184082,11.1902341842651,1.14297616481781,0.0,0.5,0.453180849552155,0.77428275346756,6.4696741104126,2.42946577072144,547.070007324219,0.351152956485748,5.57618522644043,0.0,23.8827476501465,0.093300461769104,4.05002927780151,0.0,24.4017448425293,0.694303095340729,0.0505434274673462,2.31682276725769,28.0992603302002,1.12076044082642,24.308967590332,0.5,0.520220041275024,0.358251690864563,14.0,0.343443363904953,1.0,1.0,0.0186432246118784,20.3976039886475,6.47750854492188,1.0,0.0,0.707244455814362,0.0,1.5,87.1600036621094,-0.682332277297974,1.50412690639496,5.48096895217896,1.0,0.625794887542725,0.0,0.0,2.0,-0.375981628894806,2.0,435.819030761719,0.0,1.0,0.160854041576385,0.0,0.0,0.0,450.104888916016,0.0,538.532897949219,0.0,0.0,332.0,507.818145751953,0.0,2.51063656806946,3.0,447.389221191406,0.0,3.20971894264221,2.0,0.0,8.77592658996582,1.0,2.57801580429077,159.0,0.0,0.0,0.16666667163372,4.08839130401611,0.0,0.0,0.567122519016266,1.0,1.85314404964447,2.69294548034668
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.5,0.0,0.0,0.0,0.36509120464325,5.154700756073,0.0,0.0,1.0,0.0,0.0,2.64273452758789,2.82842707633972,91.0199966430664,0.0,2.48803377151489,0.0,7.54893827438354,0.0,1.33333337306976,0.0,5.66418409347534,0.620574593544006,0.0,0.0,7.43865299224854,0.0,5.32836771011353,0.333333343267441,0.0,0.222420245409012,6.0,0.0,1.0,0.0,0.0,0.0,2.22222232818604,0.5,0.0,0.19309838116169,0.0322748608887196,0.0,37.2999992370605,-0.112960740923882,0.666666686534882,3.0,2.0,0.0317592620849609,0.0,0.0,0.0,-0.015347714535892,0.0,171.350662231445,0.333333343267441,1.0,0.0,0.0,0.0,0.0,160.023239135742,0.0,163.172256469727,0.0,0.0,29.0,87.1754302978516,0.0,1.33333337306976,0.0,0.0,0.0,0.0,2.0,0.0,3.56256866455078,0.0,0.0,24.0,0.0,0.0,0.5,1.53128433227539,0.0,0.0,0.229144126176834,1.0,0.0,1.08548259735107
-InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,0.0,0.142841443419456,2.05933499336243,0.0,4.48398685455322,19.5622673034668,2.28453755378723,4.0,3.57736825942993,2.18212008476257,2.94642210006714,13.5594987869263,1.67667174339294,1645.06005859375,1.88280165195465,12.3368816375732,0.0,31.8178520202637,0.90139901638031,10.6761751174927,0.0,33.8510971069336,0.794776737689972,0.539776146411896,8.74736404418945,50.0887145996094,6.94765663146973,52.2511749267578,0.5,4.18646287918091,0.82171767950058,21.2403755187988,3.05641078948975,0.0,0.0,0.0510310381650925,44.5907783508301,9.42768573760986,1.0,0.0,0.590445935726166,0.164198160171509,0.16666667163372,67.870002746582,-0.346078157424927,1.98792779445648,4.85492658615112,1.0,0.0550541058182716,16.7580299377441,0.0,17.0,-0.00748017523437738,17.7196140289307,1784.80627441406,0.690704941749573,1.0,0.042696014046669,0.0,0.0,0.0,2101.46508789062,14.0,2972.5234375,0.0680413842201233,1.0,2231.0,2934.44580078125,0.578977882862091,5.04940223693848,2.0,2515.52734375,0.822353780269623,8.18496227264404,2.0,0.0,15.1631107330322,0.0,11.3574256896973,740.0,1.0,0.0228217728435993,0.25,8.78829956054688,0.0,0.156205251812935,1.6135162115097,2.0,0.934275984764099,6.45910167694092
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,0.200000002980232,0.0817336365580559,1.61464357376099,1.0,4.08555507659912,23.3445701599121,1.90837526321411,6.0,9.6194190979004,1.80683732032776,2.47410488128662,14.4337778091431,3.19724225997925,1279.11999511719,1.63108313083649,14.0560998916626,0.0,49.0001564025879,0.844091057777405,10.3331909179688,0.0,39.6269454956055,0.587892174720764,0.421808898448944,7.70789813995361,63.1279373168945,6.11639213562012,66.6871337890625,0.466666668653488,4.14371347427368,0.889720618724823,27.24609375,2.80470061302185,0.0,0.0,0.0134987309575081,62.3091430664062,11.9234399795532,0.875,0.0,1.03656268119812,0.135352298617363,0.608220219612122,95.9700012207031,-0.5497105717659,3.42946171760559,7.77520656585693,2.0,0.0704896375536919,4.53731298446655,3.0,10.0,0.194837480783463,16.348331451416,1591.83251953125,1.0053938627243,4.0,-0.683186411857605,1.0,1.0,1.0,1843.15112304688,6.0,2533.02392578125,0.0,0.0,2848.0,2661.71948242188,0.136082768440247,6.20348310470581,3.0,2440.25073242188,0.276854544878006,7.84810161590576,2.0,0.0,16.8212966918945,0.0,10.9435710906982,724.0,0.0,0.0,1.19526600837708,9.02097034454346,0.0,0.0481125228106976,1.52536106109619,4.0,2.51648926734924,6.38787317276001
-InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.793700516223907,0.0,5.73584890365601,3.0,7.77814102172852,14.8889055252075,2.58456468582153,0.0,1.65096366405487,5.20302581787109,4.95241498947144,8.91836261749268,2.60027813911438,1027.08996582031,3.24008440971375,7.3774790763855,1.0,41.552734375,1.84157657623291,5.4974422454834,0.0,38.9669189453125,0.722443997859955,0.96600329875946,3.507000207901,51.7453994750977,2.22840571403503,46.610107421875,0.444444447755814,1.44038736820221,2.54792833328247,19.0,0.83536410331726,0.0,1.0,0.335410207509995,44.8924179077148,9.83364868164062,0.800000011920929,0.0,0.866661727428436,0.0416666679084301,1.31556057929993,138.259994506836,-0.566419005393982,1.61782073974609,7.37279987335205,2.0,0.359758257865906,0.685006737709045,0.0,0.0,-0.214574784040451,3.79021191596985,1081.07934570312,0.117851130664349,4.0,-0.477301210165024,2.0,0.0,0.0,1187.5966796875,0.0,1486.51208496094,0.0,0.0,738.0,1519.185546875,0.0,3.07915759086609,4.0,1433.15270996094,0.0,3.79847741127014,2.0,0.0,13.9392910003662,0.0,4.12832593917847,251.0,0.0,0.0,0.200000002980232,9.76392078399658,1.0,0.0,4.71259880065918,2.0,1.92224907875061,9.78234958648682
-InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,0.090909093618393,0.289937257766724,3.31564044952393,2.0,5.64628505706787,26.2503471374512,2.50188446044922,5.0,8.31306457519531,3.93529915809631,4.06683444976807,16.9853496551514,2.99214935302734,1876.14001464844,2.83736801147461,16.5972805023193,0.0,54.7201347351074,1.75611245632172,13.3205003738403,0.0,47.707202911377,,1.09714543819427,11.2864789962769,78.8950500488281,9.2979793548584,81.6365661621094,0.5,6.85424518585205,1.20629966259003,28.994083404541,5.41897201538086,0.0,0.0,0.0471060611307621,87.1247100830078,11.6230964660645,1.0,0.0,1.50276494026184,0.179244458675385,0.851422488689423,,-1.14837682247162,4.07515811920166,6.11248207092285,1.0,0.592566967010498,7.47904920578003,3.0,1.0,-0.322976619005203,19.9385013580322,2296.22534179688,0.834531307220459,0.0,0.309784680604935,11.0,0.0,1.0,2801.42553710938,7.0,4218.4833984375,0.0680413842201233,2.0,4014.0,4579.76904296875,0.442034065723419,7.37378025054932,4.0,4301.78857421875,0.912098109722137,12.8745861053467,4.0,0.0,19.422830581665,1.0,18.3011455535889,942.0,0.0,0.0441941730678082,0.474957138299942,10.5228281021118,0.0,0.177202343940735,2.29267644882202,3.0,2.31107211112976,7.98457717895508
-InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,0.777872085571289,0.0587199702858925,2.03703379631042,0.0,4.00885057449341,20.1898708343506,2.0413646697998,5.0,5.50270652770996,2.33739638328552,2.58945727348328,12.6899080276489,5.78296089172363,1323.11999511719,1.67014670372009,11.8160743713379,0.0,39.5745086669922,0.798663198947906,9.34150123596191,0.0,40.5504531860352,0.696690320968628,0.402688026428223,7.31070518493652,53.8659400939941,5.62176132202148,61.153377532959,0.461538463830948,3.29891395568848,0.876264572143555,23.2806129455566,1.94333922863007,1.0,0.0,0.0323152802884579,66.054069519043,10.15625,0.857142865657806,1.98270320892334,0.9834765791893,0.159439206123352,0.090909093618393,149.059997558594,-0.835586965084076,2.62773132324219,5.9903998374939,2.0,0.859729170799255,3.96540641784668,0.0,5.0,-0.780903875827789,6.484206199646,1797.48583984375,0.661163151264191,1.0,0.325235694646835,0.0,0.0,0.0,2083.26831054688,4.0,2938.35815429688,0.0,1.0,1884.0,3087.08203125,0.151374712586403,5.23882532119751,2.0,2934.80493164062,0.245216801762581,8.22649955749512,2.0,0.0,15.4010343551636,1.0,11.8183107376099,559.0,0.0,0.0,1.42381393909454,8.21883106231689,0.0,0.0389581173658371,1.61584210395813,3.0,1.35477125644684,5.96617937088013
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,0.5,0.0143443830311298,1.24959719181061,1.0,2.16240191459656,10.5520420074463,2.60297131538391,1.0,1.5,1.35759699344635,1.51186549663544,6.66390228271484,2.88449907302856,602.030029296875,0.900659799575806,5.60498952865601,0.0,22.8472099304199,0.289362192153931,4.26497745513916,0.0,16.7823848724365,0.769048452377319,0.150499880313873,3.45724487304688,21.6682224273682,2.22925329208374,25.370813369751,0.428571432828903,0.95085734128952,0.461833924055099,12.0714282989502,0.589024305343628,0.0,0.0,0.0,24.3980274200439,5.77777767181396,0.75,0.0,0.251544624567032,0.104700192809105,0.0,20.3099994659424,-0.114660739898682,0.846813380718231,3.27272725105286,1.0,-0.0649284422397614,6.40992593765259,0.0,6.0,0.0821291282773018,6.68071794509888,850.168762207031,0.245234087109566,3.0,-0.018947271630168,1.0,0.0,1.0,938.564208984375,5.0,1197.02795410156,0.0,1.0,296.0,1200.06713867188,0.102062076330185,1.88995587825775,0.0,1026.28942871094,0.0589255653321743,3.36791276931763,1.0,0.0,9.16056346893311,0.0,3.96710610389709,149.0,0.0,0.0,0.0,5.13025808334351,0.0,0.0320750139653683,0.842932224273682,1.0,0.0,3.59393000602722
-InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,0.0,0.0611544251441956,0.746724545955658,1.0,1.7232232093811,9.8449354171753,1.27788615226746,3.0,2.18224716186523,0.744565606117249,1.14091062545776,6.09222412109375,1.70914804935455,328.040008544922,0.62962019443512,5.62678480148315,0.0,23.0361614227295,0.338086396455765,3.72395634651184,0.0,16.2801055908203,0.791705548763275,0.0813190042972565,2.70435452461243,23.3384037017822,2.00735235214233,21.4486885070801,0.5,1.305624127388,0.4567950963974,11.0769233703613,0.440141081809998,1.0,0.0,0.0,15.8997507095337,5.02422142028809,1.0,0.0,0.397545427083969,0.0340206921100616,0.0,46.5299987792969,-0.165969803929329,1.09929239749908,3.70370364189148,1.0,-0.149943381547928,2.33481526374817,0.0,5.0,0.153265193104744,7.61591911315918,647.093994140625,0.117851130664349,2.0,-0.0542883723974228,0.0,0.0,1.0,709.633483886719,3.0,898.19140625,0.0,0.0,266.0,783.669677734375,0.0680413842201233,1.64910209178925,1.0,507.055877685547,0.184195280075073,2.01554727554321,1.0,0.0,7.83676099777222,0.0,2.54828882217407,155.0,0.0,0.0,0.5,4.07906436920166,0.0,0.0240562614053488,0.613013684749603,1.0,0.666666686534882,3.02866840362549
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,0.0,0.0674257501959801,0.77232825756073,3.0,1.54469537734985,9.13782787322998,0.908560276031494,0.0,0.5,0.638434052467346,0.978368282318115,5.66390228271484,1.15470051765442,493.059997558594,0.458048462867737,4.91503524780273,0.0,15.4033708572388,0.147138029336929,3.71449995040894,0.0,14.4361352920532,0.833278834819794,0.0412522330880165,2.96512889862061,19.4878330230713,1.96538686752319,18.183126449585,0.5,0.977339208126068,0.274059772491455,10.0833330154419,0.250682771205902,1.0,0.0,0.0,16.5980396270752,4.296875,1.0,0.0,0.329452127218246,0.0653902590274811,0.0,83.870002746582,-0.152269244194031,0.84120112657547,2.25,0.0,-0.0802217423915863,1.31037068367004,0.0,0.0,0.165720090270042,2.94168281555176,459.26708984375,0.287863373756409,6.0,-0.0880926698446274,0.0,1.0,0.0,516.851135253906,0.0,682.207336425781,0.096225045621395,1.0,193.0,559.824462890625,0.219821989536285,1.94407677650452,0.0,384.848175048828,0.322104275226593,2.91585254669189,0.0,0.0,6.59691476821899,0.0,3.52169752120972,109.0,1.0,0.0288675129413605,0.721124768257141,3.43890500068665,0.0,0.0621898733079433,0.610594511032104,2.0,0.0,2.29596590995789
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,0.0320750139653683,0.359116762876511,0.0,1.83625328540802,8.93287467956543,0.0,2.0,0.5,0.364411175251007,1.20963907241821,6.44948959350586,0.0,469.010009765625,0.78468644618988,5.24377393722534,,13.3599882125854,0.286372244358063,4.11615657806396,,14.3323707580566,0.838659644126892,0.160375073552132,3.31708836555481,17.6647415161133,2.63299322128296,14.664740562439,0.5,1.23148417472839,0.16666667163372,9.55102062225342,0.833333313465118,,,0.0,10.3323707580566,5.02422142028809,1.0,0.0,0.0349450334906578,0.0,0.0,12.0299997329712,-0.0157572962343693,0.40824830532074,3.0,0.0,-0.00495727034285665,13.9952611923218,,12.0,0.00224458891898394,8.07939052581787,739.75537109375,0.0,0.0,0.000875008758157492,0.0,,,814.43408203125,10.0,995.543273925781,0.0,0.0,264.0,833.965148925781,0.20412415266037,0.813052535057068,,588.9658203125,0.144337564706802,1.27903914451599,0.0,0.0,7.27350282669067,0.0,1.57908487319946,174.0,1.0,0.0,0.0,4.32136726379395,,0.0641500279307365,0.27578341960907,,0.0,2.85705089569092
-InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,0.5,0.0348516218364239,2.38298010826111,0.0,3.36422657966614,16.3804683685303,3.09901428222656,3.0,2.06597971916199,2.44432497024536,2.23994755744934,10.2320175170898,2.95115184783936,982.070007324219,1.30102252960205,10.3380937576294,0.0,28.7750473022461,0.637437582015991,7.35629510879517,0.0,26.4063720703125,0.705787122249603,0.396878212690353,5.85534620285034,44.1802024841309,4.32631683349609,40.0668334960938,0.454545468091965,2.51549935340881,0.895032346248627,18.3402652740479,1.97535037994385,1.0,0.0,0.0432965308427811,41.258659362793,7.2664361000061,0.833333313465118,0.5,0.653690218925476,0.329681694507599,0.0,,-0.525439500808716,2.93835973739624,4.5211181640625,2.0,0.308598518371582,6.34884834289551,3.0,5.0,-0.154609903693199,10.6419916152954,1252.76318359375,0.859116733074188,2.0,0.0988806784152985,0.0,0.0,0.0,1471.69982910156,7.0,2098.84814453125,0.0,0.0,1064.0,2240.36352539062,0.185395404696465,4.7294659614563,1.0,1944.37084960938,0.151623263955116,7.45267724990845,0.0,0.0,12.0025844573975,0.0,9.36271095275879,385.0,0.0,0.0,0.0,6.57369041442871,0.0,0.0470227859914303,1.84633195400238,0.0,0.16666667163372,5.12041521072388
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,0.200000002980232,0.0817336365580559,1.67334222793579,1.0,4.06935214996338,23.3445701599121,1.93160939216614,6.0,9.3962516784668,1.86251759529114,2.53913331031799,14.4337778091431,3.16729068756104,1279.11999511719,1.62229692935944,14.0560998916626,0.0,49.0001564025879,0.777594983577728,10.3176755905151,0.0,39.6269454956055,0.55581122636795,0.443226933479309,7.77300024032593,63.1279373168945,6.14559459686279,66.6871337890625,0.5,3.8761990070343,0.889720618724823,27.24609375,2.85740089416504,0.0,0.0,0.0134987309575081,63.9287872314453,11.9234399795532,1.0,0.0,1.03641247749329,0.135352298617363,0.608220219612122,95.9700012207031,-0.550332844257355,3.42946171760559,7.77520656585693,2.0,0.0694577023386955,4.66856145858765,3.0,10.0,0.209552764892578,16.4123420715332,1589.17639160156,1.0053938627243,4.0,-0.626372039318085,1.0,1.0,1.0,1839.18078613281,6.0,2525.96899414062,0.0,0.0,2924.0,2651.53637695312,0.136082768440247,6.19452524185181,3.0,2416.46362304688,0.276854544878006,7.90492391586304,2.0,0.0,16.8212966918945,0.0,11.1113996505737,762.0,0.0,0.0,1.19526600837708,9.02097034454346,0.0,0.0481125228106976,1.51725947856903,4.0,2.51648926734924,6.38787317276001
-InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,0.412740916013718,0.0447789765894413,1.68115019798279,4.0,3.31982350349426,15.1209554672241,4.80700492858887,3.0,3.83851957321167,2.12728905677795,2.22554612159729,9.54444217681885,3.88363003730774,1301.05004882812,1.53277182579041,7.86549377441406,0.0,29.98166847229,0.855477392673492,6.23383712768555,0.0,23.4468479156494,0.759106457233429,0.431746631860733,4.74863576889038,30.7475833892822,3.86135578155518,37.5338325500488,0.5,2.59209585189819,0.503632485866547,18.0499992370605,1.44309151172638,1.0,0.0,0.0,38.8378868103027,9.1065092086792,1.0,0.0,0.409995883703232,0.088229551911354,0.0,52.9000015258789,-0.245332449674606,1.22447776794434,5.05785131454468,2.0,0.0765572935342789,6.41050004959106,0.0,4.0,-0.0837278589606285,12.629186630249,1321.29565429688,0.252697080373764,4.0,0.0726971924304962,2.0,0.0,1.0,1494.05212402344,3.0,1992.24499511719,0.0,1.0,777.0,2230.36181640625,0.0680413842201233,2.72371745109558,0.0,2142.54907226562,0.135508760809898,4.30002307891846,2.0,0.0,12.944260597229,1.0,6.31482791900635,250.0,0.0,0.0,0.16666667163372,7.25168132781982,0.0,0.0240562614053488,1.15082085132599,1.0,0.0,4.7013840675354
-InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,2.28930640220642,0.11590538173914,3.06555581092834,4.0,4.46923065185547,16.3280620574951,9.43001556396484,2.0,2.26617860794067,2.87281560897827,3.48198366165161,10.2362022399902,6.22988271713257,2674.02001953125,2.00089740753174,10.4437265396118,0.0,23.1344566345215,1.47243213653564,6.8190450668335,0.0,24.1627388000488,0.743933439254761,0.670631468296051,5.80455541610718,34.8269233703613,3.79928302764893,31.2182064056396,0.5,2.91221451759338,2.23130679130554,18.3402652740479,1.50770425796509,0.0,0.0,0.25,27.4982776641846,7.71349859237671,1.0,0.0,0.264223396778107,0.25,0.0,,-0.130347147583961,2.78463673591614,5.86419773101807,0.0,-0.121629260480404,8.41708183288574,0.0,4.0,0.126548826694489,12.8862371444702,1496.17565917969,0.433012694120407,9.0,0.00228667072951794,3.0,0.0,0.0,1686.07958984375,4.0,2265.7607421875,0.0,1.0,1212.0,2097.32397460938,0.151374712586403,3.62196135520935,1.0,1786.96923828125,0.284787505865097,5.3214430809021,0.0,0.0,15.2253408432007,0.0,5.6287989616394,437.0,0.0,0.0,0.0,8.71005249023438,0.0,0.0582068078219891,2.30519413948059,0.0,0.0,8.23207950592041
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.595275402069092,0.0433563962578773,1.14153695106506,1.0,2.19350671768188,12.1817979812622,1.76032793521881,0.0,1.5,1.02706205844879,1.47768831253052,7.46465682983398,2.13413596153259,849.070007324219,0.838843941688538,7.05489540100098,0.0,25.8726825714111,0.592630088329315,4.63336229324341,0.0,19.7797756195068,0.893857419490814,0.202830567955971,3.63458013534546,30.235387802124,2.39183592796326,26.4238719940186,0.444444447755814,1.90850913524628,1.04173386096954,14.0625,0.875172734260559,0.0,0.0,0.125,28.9024486541748,6.07438039779663,0.800000011920929,4.0612621307373,0.453916877508163,0.0,0.0,84.2699966430664,-0.367327481508255,1.90403020381927,4.81663513183594,0.0,0.345910608768463,0.142857149243355,0.0,0.0,-0.34142929315567,1.63976919651031,965.335815429688,0.0,4.0,0.174907580018044,0.0,0.0,1.0,1074.71862792969,0.0,1408.24291992188,0.0,0.0,456.0,1277.3681640625,0.0680413842201233,2.39749026298523,0.0,1132.23889160156,0.164266422390938,3.52449893951416,1.0,0.0,10.3901281356812,1.0,3.75694727897644,214.0,4.0,0.0,0.0,5.5685772895813,0.0,0.020833333954215,0.906518399715424,0.0,0.0,4.39143514633179
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.381571412086487,0.0,4.97582483291626,5.0,7.97686815261841,10.8639612197876,3.74262523651123,0.0,0.0,4.23374700546265,6.64284229278564,6.6819806098938,0.0,842.059997558594,4.66457080841064,5.12132024765015,1.0,39.5826110839844,3.33097386360168,3.3409903049469,0.0,35.3139381408691,0.867984473705292,2.44410824775696,2.56066012382507,42.5378799438477,1.24371838569641,35.5415649414062,0.444444447755814,0.728553414344788,2.19089031219482,14.0,0.426776707172394,0.0,1.0,0.335410207509995,32.2320251464844,8.31999969482422,0.800000011920929,0.0,0.323851048946381,0.0,0.5,110.959999084473,-0.247291162610054,0.926776707172394,7.03999996185303,0.0,0.179173097014427,2.70865225791931,0.0,0.0,-0.112907931208611,0.0,974.154479980469,0.0,8.0,-0.0558276250958443,0.0,0.0,0.0,1006.76617431641,0.0,1127.88452148438,0.0,0.0,356.0,1077.31469726562,0.0,1.43566012382507,2.0,950.176452636719,0.0,2.31066012382507,0.0,0.0,12.3679056167603,0.0,1.73299515247345,180.0,0.0,0.0,0.0,10.1785268783569,2.0,0.0,3.29203581809998,0.0,0.0,10.1363344192505
-InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,2.4500949382782,0.0936713963747025,2.46924066543579,1.0,4.18027067184448,19.4827632904053,8.10866832733154,5.0,5.44454526901245,2.59573793411255,2.80828523635864,12.1124105453491,8.51844596862793,2375.0400390625,1.67344260215759,11.911205291748,0.0,28.268913269043,0.956637501716614,8.60481262207031,0.0,28.5227279663086,0.85377824306488,0.519754827022552,6.88243389129639,42.1005973815918,5.08890151977539,44.2630577087402,0.461538463830948,3.20279884338379,1.94124782085419,22.2908096313477,2.118647813797,0.0,0.0,0.223606795072556,43.6504020690918,9.46745586395264,0.857142865657806,0.0,0.322954326868057,0.211340844631195,0.0,49.4099998474121,-0.165367648005486,3.02683663368225,6.26086950302124,2.0,-0.0327445641160011,6.37440586090088,0.0,7.0,0.110887348651886,15.0729455947876,1784.17150878906,0.635670959949493,6.0,-0.0961226150393486,1.0,0.0,0.0,2045.17150878906,7.0,2818.32080078125,0.0,1.0,1705.0,2852.98608398438,0.151374712586403,4.82877683639526,0.0,2658.35693359375,0.282404571771622,7.25403928756714,2.0,0.0,16.5122680664062,0.0,9.82612419128418,538.0,1.0,0.0,0.200000002980232,8.94314670562744,0.0,0.0518340393900871,2.01114583015442,2.0,0.0,7.67917585372925
-InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.0769230797886848,0.0639632046222687,0.76693993806839,0.0,2.66047382354736,15.9493827819824,2.5582754611969,4.0,3.73671245574951,0.719523727893829,1.70881175994873,10.5628814697266,2.26892328262329,1059.06005859375,1.01166152954102,9.36215782165527,0.0,25.8178520202637,0.466844409704208,6.84043979644775,0.0,25.6572933197021,0.561480224132538,0.20211660861969,5.57426118850708,35.0917282104492,4.02635478973389,31.6538467407227,0.461538463830948,2.68086767196655,0.465428918600082,18.3402652740479,1.54020321369171,2.0,0.0,0.0,31.0374031066895,9.33333301544189,0.857142865657806,0.16666667163372,0.545628249645233,0.0,0.16666667163372,83.6399993896484,-0.497649103403091,1.47839784622192,6.57439422607422,0.0,0.366854697465897,7.10457706451416,0.0,11.0,-0.153221637010574,13.166036605835,1154.24035644531,0.0,1.0,0.0559629127383232,0.0,0.0,0.0,1284.85107421875,8.0,1644.35974121094,0.0,0.0,1221.0,1527.96325683594,0.16666667163372,2.29958534240723,2.0,1334.82568359375,0.260110020637512,3.61627101898193,2.0,0.0,12.2241535186768,2.0,4.28365278244019,458.0,0.0,0.0,0.125,6.50499582290649,0.0,0.0555555559694767,0.624083042144775,0.0,1.07456994056702,4.43130016326904
-InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,0.0,0.0768247172236443,0.89466255903244,12.0,4.4690318107605,17.7862453460693,2.17354345321655,0.0,4.32963848114014,0.784355700016022,2.88983988761902,11.55774974823,0.3462053835392,2812.06005859375,1.71282732486725,9.35451412200928,0.0,28.6468143463135,0.997945070266724,7.17444276809692,0.0,26.6567363739014,0.650904417037964,0.587372779846191,4.915123462677,33.7595710754395,3.22343325614929,34.8611717224121,0.5,1.98290681838989,0.434377789497375,22.0416660308838,1.21033012866974,3.0,0.0,0.0,28.5377655029297,13.2366228103638,1.0,0.0,0.743053436279297,0.0723477751016617,0.25,,-0.245461076498032,1.08861255645752,9.33333301544189,1.0,-0.271552234888077,15.9496774673462,0.0,0.0,0.193350970745087,9.08999061584473,1141.31848144531,0.310875236988068,3.0,-0.0558077432215214,14.0,0.0,0.0,1210.48791503906,0.0,1412.19299316406,0.096225045621395,0.0,1888.0,1283.88391113281,0.248005643486977,2.53502583503723,2.0,1117.74987792969,0.302175432443619,3.32755064964294,1.0,0.0,14.8610677719116,0.0,3.77308320999146,669.0,0.0,0.0555555559694767,1.18558597564697,9.37305450439453,0.0,0.0817654132843018,0.792209148406982,1.0,2.21305155754089,6.68467664718628
-InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,1.49018824100494,0.0267812851816416,2.32910418510437,2.0,4.94086647033691,14.4662551879883,3.64281344413757,3.0,1.5,1.64248430728912,2.33266687393188,8.97400569915771,3.75565123558044,1179.07995605469,1.20343482494354,7.73685073852539,1.0,34.1815376281738,0.83614456653595,6.28090620040894,0.0,34.3502769470215,0.89745569229126,0.445198744535446,4.54519605636597,43.5255737304688,2.89340496063232,40.5818176269531,0.444444447755814,2.20523023605347,1.25119972229004,17.0526313781738,1.25327742099762,0.0,1.0,0.111803397536278,37.3143653869629,7.69526624679565,0.800000011920929,0.5,0.630293905735016,0.0223606806248426,1.5,,-0.594588577747345,1.75290930271149,4.79500532150269,1.0,0.608582198619843,0.814325273036957,0.0,2.0,-0.537240862846375,3.68766331672668,1015.37396240234,0.0833333358168602,5.0,0.347196072340012,0.0,0.0,0.0,1133.75158691406,1.0,1499.4052734375,0.0,1.0,714.0,1531.06286621094,0.0680413842201233,3.41257619857788,3.0,1379.46630859375,0.155437618494034,4.89655876159668,0.0,0.0,13.6243352890015,0.0,4.87741279602051,263.0,0.0,0.0,0.0,8.54900932312012,0.0,0.0144337564706802,2.28161263465881,0.0,0.0,6.87244129180908
-InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,0.355689316987991,0.072648748755455,1.24769401550293,1.0,3.31057119369507,16.6564903259277,4.28682947158813,4.0,5.47991371154785,1.31916546821594,2.13542151451111,11.16823387146,4.02949333190918,1343.05004882812,1.35917091369629,9.1456241607666,0.0,26.4578647613525,0.665517926216125,7.71204233169556,0.0,26.7122039794922,0.866226971149445,0.344294875860214,5.96514940261841,34.2655754089355,4.72638130187988,38.7602233886719,0.454545468091965,2.80187892913818,0.475062340497971,19.3263893127441,1.79787456989288,0.0,0.0,0.0,37.5345993041992,10.0957336425781,0.833333313465118,0.0,0.578891754150391,0.0889378562569618,0.57235711812973,57.1199989318848,-0.294385731220245,1.07690334320068,5.5,1.0,-0.0486200042068958,10.1172294616699,0.0,10.0,0.0168191213160753,15.3845834732056,1334.69348144531,0.337673097848892,2.0,0.157876223325729,0.0,0.0,0.0,1515.681640625,8.0,1997.73583984375,0.0,0.0,1234.0,2086.00805664062,0.16666667163372,2.97524309158325,3.0,1840.04382324219,0.249296993017197,4.52046394348145,2.0,0.0,13.4061155319214,1.0,6.08625745773315,411.0,0.0,0.0,0.0,7.13197898864746,0.0,0.0555555559694767,1.01732325553894,1.0,0.825481832027435,4.82536888122559
-InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,0.82765132188797,0.0219913199543953,1.91710007190704,2.0,4.40957260131836,13.5960121154785,2.711505651474,3.0,1.5,1.33725345134735,1.98976969718933,8.56332206726074,2.74012207984924,919.080017089844,1.13548028469086,7.22399759292603,1.0,33.596019744873,0.719065248966217,5.762855052948,0.0,33.5159034729004,0.843222796916962,0.464937120676041,4.08243799209595,41.8570594787598,2.90325617790222,37.747444152832,0.444444447755814,2.05535864830017,1.08899080753326,16.0555553436279,1.38643383979797,0.0,1.0,0.111803397536278,34.4238166809082,7.55555534362793,0.800000011920929,0.5,0.703675091266632,0.0,1.85314404964447,,-0.591143727302551,1.5391491651535,4.89795923233032,3.0,0.528901278972626,0.766309440135956,0.0,1.0,-0.573728740215302,4.24583578109741,857.450866699219,0.0,3.0,0.481390625238419,1.0,0.0,0.0,950.493347167969,1.0,1238.54113769531,0.0,0.0,624.0,1234.77587890625,0.0680413842201233,2.90192127227783,4.0,1109.45446777344,0.144337564706802,4.04285860061646,0.0,0.0,12.5853700637817,0.0,4.09754276275635,246.0,0.0,0.0,0.0,8.03929996490479,0.0,0.0144337564706802,1.9523332118988,0.0,0.0,6.29980134963989
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.512992799282074,0.0,0.219351127743721,5.0,1.44579076766968,10.1044483184814,3.59689259529114,0.0,0.0,0.134424358606339,0.800631642341614,6.16390228271484,0.57235711812973,868.039978027344,0.400243699550629,4.92570400238037,0.0,15.2689142227173,0.178874224424362,2.77887463569641,0.0,13.8272018432617,0.698651790618896,0.109655700623989,1.74230861663818,15.5458631515503,1.17099392414093,12.8269233703613,0.5,0.555325210094452,0.357052594423294,13.0,0.449384272098541,1.0,0.0,0.0,11.5224494934082,8.59171581268311,1.0,0.0,0.393509566783905,0.0,0.0,45.060001373291,-0.335675239562988,0.696923434734344,9.91735553741455,0.0,0.228386446833611,3.38654565811157,0.0,0.0,-0.133871123194695,1.85053586959839,523.710693359375,0.0,4.0,0.0970382541418076,2.0,0.0,0.0,512.449829101562,0.0,528.439453125,0.0,1.0,326.0,451.86328125,0.0,0.696923434734344,1.0,403.141906738281,0.0,0.637136876583099,1.0,0.0,8.7854232788086,1.0,0.594861328601837,182.0,0.0,0.0,0.0,4.67400217056274,0.0,0.0,0.281341820955276,0.0,0.5,3.16958594322205
-InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,0.0,0.0326073467731476,0.582626938819885,4.0,1.95212042331696,12.6733617782593,0.0,3.0,1.65096366405487,0.633457720279694,1.23621702194214,8.1850700378418,0.0,689.070007324219,0.820564091205597,6.62176561355591,0.0,21.592321395874,0.435204148292542,4.98015975952148,0.0,19.9338550567627,0.902887105941772,0.221346363425255,3.63474225997925,24.9300384521484,3.00026297569275,26.5386943817139,0.444444447755814,2.12685418128967,0.242897748947144,15.0588235855103,1.35029375553131,2.0,0.0,0.0,23.7087574005127,8.16326522827148,0.800000011920929,0.0,0.452524721622467,0.0294329449534416,0.0,95.8600006103516,-0.139201119542122,0.833333313465118,5.01760005950928,0.0,-0.201133251190186,6.00548505783081,0.0,6.0,0.185668662190437,8.56995296478271,775.865539550781,0.25,4.0,-0.107257477939129,0.0,1.0,0.0,862.949523925781,3.0,1093.81860351562,0.0,0.0,556.0,1106.29382324219,0.0680413842201233,1.93999695777893,1.0,916.787536621094,0.135508760809898,2.45438528060913,0.0,0.0,9.12686347961426,0.0,3.31736469268799,233.0,1.0,0.0,0.890898704528809,5.05559730529785,0.0,0.0240562614053488,0.482632219791412,2.0,0.868474066257477,3.16002416610718
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,0.27322855591774,1.64560723304749,0.0,2.80100440979004,6.97469139099121,0.0,2.0,1.88988161087036,1.70644152164459,2.28867197036743,4.86017322540283,0.0,234.029998779297,1.49891066551208,4.38119268417358,0.0,22.6154937744141,0.654291927814484,3.47673320770264,1.0,16.3417263031006,0.888860642910004,0.352175980806351,3.03493571281433,29.0266227722168,2.23297476768494,18.011510848999,0.400000005960464,1.11094164848328,0.723287105560303,6.69421482086182,0.679283082485199,0.0,0.0,0.0,11.1755409240723,2.55999994277954,0.666666686534882,0.0,0.0788777470588684,0.0510310381650925,0.0,79.9300003051758,-0.0670983344316483,0.622008442878723,1.24099719524384,0.0,0.0322421565651894,3.96540641784668,0.0,6.0,-0.00359984207898378,5.24148273468018,866.390319824219,0.0833333358168602,0.0,-0.000906560278963298,0.0,0.0,0.0,995.009033203125,4.0,1327.99682617188,0.096225045621395,0.0,108.0,900.668579101562,0.315641134977341,1.23289024829865,0.0,452.048797607422,0.398271471261978,2.06390786170959,0.0,0.0,6.95313692092896,0.0,2.40370297431946,87.0,1.0,0.0883883461356163,0.0,4.46010112762451,1.0,0.248425260186195,1.08230459690094,0.0,0.0,4.12341165542603
-InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,0.0,2.00970911979675,15.621696472168,2.0,8.65906715393066,14.2151784896851,0.0,0.0,3.30192732810974,24.7674980163574,6.34332323074341,8.68641090393066,0.0,387.100006103516,4.55907297134399,9.24059295654297,0.0,73.7276840209961,3.02201986312866,9.30235195159912,0.0,41.0438079833984,0.686444163322449,1.58294546604156,7.27009391784668,78.3642349243164,5.66476678848267,150.923797607422,0.428571432828903,4.1942982673645,2.58697009086609,13.9591836929321,2.62153148651123,0.0,0.0,0.324377715587616,116.366928100586,3.79985380172729,0.75,0.0,0.576154470443726,2.7034707069397,0.5,,-0.269755870103836,2.68506097793579,1.27999997138977,0.0,0.220078513026237,0.333333343267441,0.0,2.0,-0.249364987015724,3.61440801620483,2393.1748046875,2.39035105705261,2.0,-0.13114607334137,1.0,0.0,6.0,3104.47412109375,0.0,5348.9775390625,0.0833333358168602,0.0,552.0,5719.56689453125,0.599595069885254,8.81329822540283,2.0,3216.63842773438,2.0660080909729,15.4800176620483,2.0,0.0,13.964129447937,0.0,25.0794887542725,233.0,0.0,0.0729166641831398,0.0,8.01819896697998,0.0,0.559097230434418,9.08245372772217,1.0,1.0,8.38204193115234
-InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,0.25,0.09514681994915,2.12308406829834,2.0,4.45881652832031,20.3111896514893,1.63700199127197,5.0,6.65250492095947,2.16368913650513,2.91389632225037,13.2420206069946,3.20187377929688,1548.10998535156,1.62744808197021,12.8817749023438,0.0,40.2145195007324,0.92382663488388,9.37035274505615,0.0,42.0518951416016,0.676092743873596,0.474924474954605,8.04379558563232,54.3676795959473,5.36668014526367,56.9344596862793,0.5,3.72085690498352,1.03127980232239,22.6800003051758,2.05632495880127,1.0,0.0,0.0361295826733112,64.0801010131836,9.87128162384033,1.0,2.38110160827637,0.937405407428741,0.120112083852291,0.333333343267441,144.960006713867,-0.605405449867249,2.81438660621643,6.25,1.0,0.329416751861572,4.62235593795776,0.0,8.0,-0.195908635854721,12.0524072647095,1861.99328613281,0.428855359554291,4.0,-0.171052351593971,1.0,0.0,0.0,2162.95556640625,5.0,2965.01293945312,0.144337564706802,0.0,2166.0,2982.59912109375,0.234708055853844,4.5581202507019,2.0,2940.3896484375,0.405420333147049,7.99364805221558,2.0,0.0,15.5755205154419,1.0,10.3198261260986,642.0,1.0,0.0481125228106976,1.42381393909454,9.08284759521484,0.0,0.0662677958607674,1.5876008272171,3.0,1.40261256694794,6.9802942276001
-InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,0.651808023452759,0.192579939961433,4.07311487197876,5.0,6.5478982925415,17.7422771453857,3.82593703269958,0.0,4.08755731582642,4.07837963104248,5.16771030426025,11.4191637039185,3.81720590591431,2257.10009765625,2.78211879730225,10.2508754730225,1.0,40.7304763793945,1.99843728542328,7.88268327713013,0.0,41.3741683959961,0.786815822124481,1.25908553600311,7.01139497756958,54.9052658081055,4.58843755722046,53.6489486694336,0.461538463830948,3.51067733764648,1.51140880584717,20.3136005401611,2.48788237571716,0.0,1.0,0.111803397536278,55.4028015136719,9.08734703063965,0.857142865657806,0.333333343267441,0.847825825214386,0.110842280089855,1.47470700740814,,-0.593276083469391,2.07172155380249,5.25,1.0,0.409922629594803,1.69931519031525,0.0,0.0,-0.496214866638184,6.61022710800171,1402.91235351562,0.27578341960907,10.0,0.368841022253036,2.0,0.0,0.0,1628.02722167969,0.0,2281.82055664062,0.096225045621395,1.0,1417.0,2251.8583984375,0.259679704904556,3.9933443069458,4.0,2099.09521484375,0.4231236577034,6.89803838729858,1.0,0.0,16.3997764587402,0.0,8.11601543426514,479.0,2.0,0.0527046285569668,0.0,11.0057945251465,0.0,0.115565717220306,2.61995220184326,1.0,0.689297556877136,8.6869421005249
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,1.37001347541809,0.0,1.03849744796753,0.0,2.37295699119568,9.61288452148438,1.43721640110016,0.0,0.0,0.300362586975098,0.442390441894531,5.51516723632812,0.961124539375305,493.049987792969,0.196669667959213,4.92341566085815,0.0,20.3966674804688,0.120067939162254,3.20450711250305,0.0,16.0557765960693,0.882331848144531,0.0668714940547943,1.30997800827026,21.5552196502686,0.719861328601837,16.3555641174316,0.5,0.615999102592468,1.64897918701172,12.0,0.31856843829155,1.0,0.0,0.353553384542465,12.0512313842773,5.61224508285522,1.0,0.333333343267441,0.290997445583344,0.0,0.0,79.4800033569336,-0.213393092155457,1.49578189849854,6.25,1.0,0.0626395270228386,0.0,0.0,0.0,0.0446662381291389,0.333333343267441,637.70361328125,0.0,2.0,-0.0251282285898924,0.0,0.0,0.0,651.527893066406,0.0,762.169738769531,0.0,0.0,233.0,582.986389160156,0.0,1.94990611076355,1.0,389.864227294922,0.0,1.55556845664978,1.0,0.0,8.55198383331299,2.0,0.837906002998352,135.0,0.0,0.0,0.0,4.66511678695679,1.0,0.0,1.82388865947723,0.0,0.5,4.09999752044678
-InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,1.5,0.249434188008308,2.89687371253967,1.0,3.87813925743103,12.7925291061401,0.781589925289154,0.0,2.38110160827637,2.95561647415161,2.48185706138611,7.80354881286621,4.05589056015015,953.070007324219,1.46216881275177,8.26281833648682,0.0,26.1166439056396,0.949123322963715,6.1475887298584,0.0,23.6932239532471,0.971484005451202,0.514373302459717,4.90226936340332,39.5535697937012,3.14830327033997,37.7505989074707,0.5,2.09258341789246,1.85454320907593,13.4320983886719,1.39471399784088,1.0,0.0,0.25,34.6328277587891,4.59183692932129,1.0,1.0,0.409628808498383,0.507212281227112,0.0,,-0.317817628383636,2.45199537277222,2.55999994277954,1.0,0.284503877162933,0.0,0.0,0.0,-0.255518347024918,1.70914804935455,1264.86157226562,0.767368495464325,5.0,0.0617328770458698,0.0,0.0,0.0,1500.99938964844,0.0,2182.4951171875,0.196418553590775,2.0,499.0,1793.2412109375,0.408030122518539,4.23862504959106,0.0,1524.88513183594,0.725299835205078,6.03250598907471,3.0,0.0,11.1535177230835,1.0,7.43967914581299,222.0,1.0,0.102062076330185,0.25,6.18499040603638,0.0,0.15416607260704,2.73846316337585,1.0,0.0,6.10947704315186
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,3.03999996185303,0.0,1.73205077648163,0.0,49.5814971923828,0.0,0.0,0.0,26.5859260559082,,0.0,0.0,5.32340717315674,0.0,0.0,0.5,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,1.0,0.0,0.193335801362991,0.0,0.0,57.2000007629395,-0.145001843571663,0.577350258827209,,0.0,0.0483339503407478,0.0,0.0,0.0,0.0,0.0,88.1253967285156,0.0,0.0,0.0,0.0,0.0,0.0,69.4881134033203,0.0,62.2679405212402,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.78045749664307,0.0,0.0,9.0,0.0,0.0,1.5,1.60356748104095,0.0,0.0,0.0,2.0,0.0,0.327326834201813
-InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,2.01734018325806,0.0394672341644764,2.01285099983215,1.0,3.35925102233887,16.3698787689209,3.86907005310059,4.0,4.64039134979248,2.40606212615967,1.82914900779724,9.57360458374023,6.42411088943481,1344.06994628906,1.37451136112213,9.7630729675293,0.0,25.1778411865234,0.86203408241272,6.52206563949585,0.0,23.878604888916,0.797964692115784,0.395332753658295,4.64146614074707,35.206787109375,4.10508346557617,37.5400085449219,0.444444447755814,3.448486328125,1.80359256267548,19.0476188659668,1.5655118227005,0.0,0.0,0.25,40.3938865661621,7.51300716400146,0.800000011920929,0.0,0.174059242010117,0.303791433572769,0.0,80.3099975585938,-0.00600162800401449,2.87395310401917,5.0,0.0,-0.068744421005249,0.814325273036957,0.0,5.0,-0.0349917598068714,6.73137187957764,1244.02990722656,0.816289365291595,5.0,0.0696978643536568,2.0,2.0,0.0,1439.55334472656,2.0,2030.50219726562,0.0,0.0,860.0,2112.72265625,0.0555555559694767,4.61527395248413,0.0,1962.6748046875,0.131211519241333,5.68533277511597,0.0,0.0,12.9665775299072,0.0,8.55862236022949,279.0,1.0,0.0,1.44224953651428,6.81359148025513,0.0,0.020833333954215,2.04905915260315,4.0,0.0,6.10735082626343
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.436790227890015,0.159559890627861,4.73431158065796,1.0,8.24663734436035,12.1817979812622,0.696238338947296,0.0,0.5,2.88943338394165,4.28214693069458,7.54215383529663,1.22054314613342,601.099975585938,2.86309313774109,6.53948402404785,1.0,43.8515243530273,2.40738558769226,5.5490779876709,0.0,40.168758392334,0.76536762714386,1.74768614768982,3.34803152084351,56.9230194091797,2.1934506893158,42.0769119262695,0.444444447755814,1.46130645275116,2.52608823776245,14.0625,0.777895987033844,0.0,1.0,0.335410207509995,33.4333229064941,6.07438039779663,0.800000011920929,0.0,0.716129004955292,0.0395284704864025,0.650697648525238,,-0.558658480644226,1.53326976299286,3.76923084259033,0.0,0.404795527458191,0.0,0.0,0.0,-0.377963572740555,0.81649661064148,1121.36865234375,0.117851130664349,0.0,0.273106426000595,0.0,0.0,0.0,1267.97473144531,0.0,1659.59936523438,0.096225045621395,1.0,471.0,1393.51989746094,0.232307806611061,3.23994326591492,3.0,1041.43579101562,0.300349175930023,3.72170567512512,1.0,0.0,12.3805389404297,0.0,2.95650362968445,220.0,1.0,0.079056940972805,0.0,9.28397274017334,2.0,0.120451420545578,4.84628915786743,1.0,0.57235711812973,10.0856027603149
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.16666667163372,0.0335307456552982,0.453245371580124,0.0,1.44064462184906,8.26758480072021,1.66881787776947,3.0,1.65096366405487,0.409003227949142,0.8184415102005,5.27438688278198,1.91031968593597,374.029998779297,0.483134061098099,4.23293828964233,0.0,12.9089260101318,0.205387279391289,3.57280492782593,0.0,12.494553565979,0.781935453414917,0.0588427148759365,2.45243382453918,15.660737991333,1.80933880805969,16.214204788208,0.5,0.996030151844025,0.210300281643867,9.09090900421143,0.336787670850754,0.0,0.0,0.0,10.7710237503052,4.13265323638916,1.0,0.0,0.322332561016083,0.0196418557316065,0.25,44.4799995422363,-0.169906988739967,0.606493055820465,2.21453285217285,0.0,-0.0237864553928375,1.65096366405487,0.0,6.0,-0.00238554505631328,5.85380077362061,510.352600097656,0.117851130664349,0.0,0.0848810449242592,0.0,0.0,0.0,557.997375488281,3.0,707.550170898438,0.0,0.0,154.0,633.414123535156,0.0680413842201233,1.51372230052948,2.0,351.588073730469,0.164266422390938,1.93947446346283,0.0,1.0,6.6258978843689,0.0,2.29637384414673,101.0,0.0,0.0,0.0,3.25145387649536,0.0,0.0240562614053488,0.428021252155304,0.0,0.0,2.10788059234619
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0,0.0,0.0258198883384466,2.0,0.421498209238052,4.99156379699707,0.0,0.0,0.0,0.0,0.0577350258827209,2.80806040763855,0.0,139.029998779297,0.0,1.92166829109192,0.0,8.32340717315674,0.0,1.39384686946869,0.0,5.99627590179443,0.770256698131561,0.0,0.288675129413605,6.32836771011353,0.0,6.21312189102173,0.5,0.0,0.129099443554878,6.0,0.0,3.0,0.0,0.0,1.77446901798248,3.20000004768372,1.0,0.0,0.285273432731628,0.0,0.0,60.689998626709,-0.0475455746054649,0.288675129413605,3.0,0.0,-0.142636716365814,0.5,0.0,0.0,0.0,2.0,140.110855102539,0.0,2.0,0.0475455746054649,1.0,0.0,0.0,130.602203369141,0.0,119.19588470459,0.0,0.0,31.0,72.5615386962891,0.0,0.577350258827209,0.0,14.5547018051147,0.0,0.288675129413605,0.0,0.0,3.33320450782776,0.0,0.0,29.0,0.0,0.0,0.908560276031494,1.707151055336,0.0,0.0,0.115470051765442,0.0,0.0,1.01897192001343
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,0.0614234358072281,0.747986555099487,0.0,2.166836977005,9.09601211547852,0.0,3.0,1.65096366405487,0.831622838973999,1.48893344402313,6.36017322540283,0.0,373.010009765625,0.984832167625427,5.42994737625122,0.0,20.7127532958984,0.444089740514755,4.29345321655273,0.0,15.9517374038696,0.727210640907288,0.233293190598488,3.51475310325623,21.9034748077393,2.78210639953613,19.9034748077393,0.428571432828903,1.44117164611816,0.355648905038834,9.55102062225342,0.93403172492981,0.0,0.0,0.0,15.9034748077393,4.48148155212402,0.75,0.0,0.0253396593034267,0.0277777779847383,0.0,0.0,-0.00823045987635851,0.622008442878723,2.47933888435364,0.0,-0.00412112940102816,12.5845041275024,0.0,10.0,-0.000300812884233892,11.6507186889648,839.405395507812,0.0833333358168602,0.0,-1.72765703609912e-05,0.0,0.0,1.0,944.616516113281,9.0,1209.32849121094,0.0,0.0,246.0,1067.81201171875,0.185395404696465,1.29197371006012,0.0,752.191955566406,0.190371423959732,1.99603021144867,0.0,0.0,7.83004570007324,0.0,2.63352584838867,153.0,0.0,0.0,0.0,4.54899740219116,0.0,0.0598527938127518,0.582054376602173,0.0,0.0,3.31280851364136
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.25,0.197474494576454,1.45725953578949,2.0,2.96736240386963,6.85337114334106,1.68179285526276,0.0,0.0,2.01772618293762,1.64274454116821,4.19837713241577,0.70710676908493,289.040008544922,1.30242133140564,3.87279200553894,1.0,21.9754829406738,0.48155152797699,2.86036610603333,0.0,15.0064668655396,0.490951001644135,0.0750000029802322,1.81676292419434,24.8281326293945,1.33160018920898,20.6834526062012,0.400000005960464,0.504473328590393,0.717130899429321,7.11111116409302,0.0680413842201233,0.0,0.0,0.0,6.11346435546875,2.72222232818604,0.666666686534882,0.0,0.190474957227707,0.237170830368996,0.0,,-0.196756392717361,0.760079681873322,1.70414197444916,0.0,0.204911604523659,0.5,0.0,0.0,-0.139732643961906,1.0,763.342895507812,0.16666667163372,0.0,0.0392120629549026,0.0,0.0,0.0,827.174255371094,0.0,1028.15576171875,0.0,2.0,84.0,775.884399414062,0.0680413842201233,1.47827804088593,0.0,266.856079101562,0.20412415266037,1.55802857875824,1.0,0.0,7.25813055038452,0.0,2.07593297958374,67.0,0.0,0.0,0.0,4.15748739242554,1.0,0.0612372420728207,1.64162218570709,0.0,0.0,3.81346583366394
-InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,0.5,0.0678500458598137,2.15611481666565,0.0,4.87599515914917,23.7943172454834,3.71375250816345,5.0,10.4581613540649,2.15424823760986,3.37387704849243,15.8674125671387,4.67043685913086,2308.07006835938,2.0341055393219,14.1454849243164,0.0,39.4619522094727,1.02680778503418,10.747706413269,0.0,38.6543998718262,0.870295226573944,0.661011695861816,9.33768463134766,54.977783203125,6.92393779754639,55.2004165649414,0.5,4.2248272895813,0.953950762748718,27.5853061676025,3.40835618972778,0.0,0.0,0.0,59.1391677856445,13.9212312698364,1.0,0.0,0.85607236623764,0.144641861319542,0.400594353675842,68.5500030517578,-0.534995079040527,2.20076751708984,8.56123638153076,1.0,0.110706396400928,17.0665702819824,2.0,16.0,0.0960428789258003,27.529483795166,1943.15148925781,0.328567415475845,2.0,-0.163972795009613,1.0,0.0,0.0,2234.08203125,13.0,2992.16235351562,0.0,0.0,3560.0,3115.00561523438,0.268728733062744,4.16750335693359,3.0,2985.16015625,0.286244958639145,7.20991086959839,1.0,0.0,18.1510906219482,0.0,8.89297485351562,941.0,0.0,0.0,0.0,10.348219871521,0.0,0.087630569934845,1.62817847728729,1.0,0.650697648525238,7.60285806655884
-InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,0.0,0.143401682376862,1.55750012397766,5.0,4.52580499649048,16.0707035064697,0.0,3.0,2.63399767875671,1.7655074596405,3.17376780509949,11.2203464508057,0.0,1610.0400390625,1.91517984867096,9.78701305389404,0.0,32.2071990966797,1.04157376289368,7.90702104568481,0.0,28.1147556304932,0.682839632034302,0.609499275684357,6.34805154800415,39.2013206481934,4.84985828399658,36.3954162597656,0.5,2.9264874458313,0.646476864814758,17.8111991882324,1.97881758213043,1.0,0.0,0.0,33.9416809082031,8.90909099578857,1.0,0.0,0.228339523077011,0.063900962471962,0.0,35.8300018310547,-0.20555467903614,1.23537516593933,5.23497915267944,0.0,0.16498389840126,19.9065036773682,0.0,11.0,-0.0706994757056236,18.7114505767822,1568.93249511719,0.164266422390938,1.0,-0.00650440948083997,5.0,0.0,1.0,1792.39013671875,9.0,2364.8056640625,0.144337564706802,1.0,1237.0,2204.17333984375,0.268728733062744,2.61323666572571,0.0,2097.15576171875,0.321465760469437,3.92775464057922,1.0,0.0,13.7845706939697,1.0,5.35637760162354,446.0,0.0,0.144337564706802,0.0,8.4379014968872,0.0,0.124402515590191,1.20494639873505,0.0,0.0,6.37643671035767
-InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,0.595275402069092,0.586182355880737,3.23703503608704,1.0,5.83561897277832,21.3969764709473,4.61173677444458,4.0,8.04298305511475,3.61398553848267,3.5653920173645,13.5307292938232,5.86913633346558,1997.06005859375,2.39987826347351,13.6230974197388,0.0,42.767822265625,1.27447426319122,10.4508361816406,0.0,35.6933670043945,0.731927752494812,0.664167106151581,7.5930643081665,55.925708770752,5.90348052978516,61.0287780761719,0.466666668653488,3.8605170249939,1.81872248649597,23.6586894989014,2.57428812980652,0.0,0.0,0.180165395140648,48.9697494506836,9.24038028717041,0.875,0.0,0.583863437175751,0.374760419130325,0.0,26.2999992370605,-0.341768890619278,3.59247779846191,5.43751811981201,1.0,0.0362757034599781,11.7522029876709,3.0,10.0,0.0457729212939739,18.6765785217285,1846.8603515625,1.13732385635376,5.0,0.0524527989327908,0.0,0.0,1.0,2190.77783203125,8.0,2904.3125,0.496193736791611,0.0,2490.0,2876.21630859375,1.07641398906708,6.52909851074219,1.0,2563.14892578125,1.38176369667053,7.91972541809082,2.0,0.0,17.1422424316406,0.0,10.0690298080444,719.0,0.0,0.407229274511337,0.0,9.66043758392334,0.0,0.550671100616455,3.09238886833191,1.0,0.5,8.30781841278076
-InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,0.0,0.0965886190533638,1.37711954116821,0.0,2.50419282913208,10.9996356964111,0.0,3.0,7.03056669235229,1.59996509552002,1.75336956977844,7.09222412109375,0.0,231.050003051758,1.15106785297394,6.71815967559814,0.0,32.3344345092773,0.612984657287598,5.21746969223022,0.0,20.9000301361084,0.875244200229645,0.373950779438019,4.60364437103271,32.7441596984863,3.54362607002258,36.2423324584961,0.428571432828903,2.18626070022583,0.600024223327637,11.484375,1.60719788074493,1.0,0.0,0.0,37.762939453125,4.47258996963501,0.75,0.0,0.339297860860825,0.0849360674619675,0.0,50.189998626709,-0.13661926984787,1.27157127857208,2.24000000953674,2.0,-0.00148902332875878,2.40685200691223,0.0,6.0,-0.165257200598717,10.3580589294434,996.351318359375,0.303080826997757,0.0,0.219339579343796,0.0,0.0,2.0,1171.00769042969,4.0,1645.43774414062,0.0,0.0,334.0,1624.51525878906,0.12359693646431,2.62310361862183,0.0,1187.94128417969,0.321635603904724,4.58098888397217,1.0,0.0,8.87986373901367,0.0,6.3558669090271,169.0,0.0,0.0,0.5,4.82013893127441,0.0,0.0394672341644764,1.02386450767517,1.0,0.0,3.79642915725708
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,0.25,0.0793735086917877,2.73961186408997,0.0,5.08245897293091,12.3449354171753,0.730296730995178,4.0,3.30192732810974,3.03362774848938,2.40399289131165,7.4148325920105,1.48600459098816,336.079986572266,1.7229015827179,6.88522672653198,1.0,53.2398338317871,0.954301357269287,5.65634155273438,0.0,36.0421905517578,0.766210317611694,0.489313811063766,3.40952301025391,50.1037330627441,2.6831591129303,57.1789360046387,0.5,1.53990840911865,1.4627867937088,14.0625,0.797337174415588,0.0,1.0,0.111803397536278,49.269718170166,5.55765581130981,1.0,0.0,0.504551112651825,0.145718693733215,1.5,69.5899963378906,-0.385308176279068,1.80055010318756,3.49519896507263,0.0,0.310848027467728,0.333333343267441,0.0,6.0,-0.241101905703545,5.65685415267944,1016.98089599609,0.284517794847488,0.0,-0.0259905904531479,0.0,0.0,3.0,1153.85168457031,2.0,1558.91845703125,0.0,0.0,434.0,1490.85278320312,0.0555555559694767,3.75468635559082,3.0,1102.97241210938,0.205950379371643,4.28588771820068,0.0,0.0,12.3475112915039,0.0,5.41668701171875,194.0,0.0,0.0,0.0,7.66249656677246,0.0,0.020833333954215,2.77381730079651,0.0,0.0,6.97092723846436
-InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,0.595275402069092,0.0402003787457943,3.92145895957947,0.0,4.49834871292114,14.8449354171753,2.86494064331055,2.0,0.333333343267441,5.52895736694336,3.18651390075684,8.53752899169922,1.56827390193939,682.090026855469,2.41595697402954,9.36729717254639,0.0,50.4519729614258,1.37274444103241,5.90552663803101,0.0,37.1067924499512,0.792407631874084,0.431366205215454,3.81332755088806,77.688591003418,3.52311825752258,52.1278686523438,0.5,1.87506985664368,2.69251680374146,17.0526313781738,0.97091519832611,0.0,0.0,0.326488703489304,61.1453018188477,6.18549346923828,1.0,0.0,0.416964501142502,0.411673933267593,0.0,74.3000030517578,-0.359250247478485,3.33321189880371,4.79500532150269,0.0,0.250029951334,3.30192732810974,1.0,5.0,0.0220525972545147,5.65685415267944,1790.22680664062,0.934867918491364,1.0,-0.319171071052551,0.0,0.0,2.0,2063.91381835938,4.0,2894.41381835938,0.0,2.0,664.0,2880.67236328125,0.0833333358168602,4.77382040023804,0.0,2615.27783203125,0.131445854902267,5.46258783340454,0.0,0.0,13.2579307556152,0.0,8.59252643585205,239.0,0.0,0.0,0.5,7.40593099594116,1.0,0.0277777779847383,2.97250461578369,2.0,0.0,7.9176812171936
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0320750139653683,0.5,0.0,1.88091146945953,8.22576808929443,0.0,2.0,1.0,0.513200223445892,1.26120591163635,5.96632671356201,0.0,397.0,0.829344630241394,4.7961802482605,0.0,12.0,0.320750147104263,3.96632647514343,0.0,13.0,0.726038634777069,0.185185179114342,3.21114253997803,16.0,2.55807828903198,14.0,0.428571432828903,1.17851126194,0.16666667163372,8.59171581268311,0.833333313465118,0.0,0.0,0.0,10.0,4.296875,0.75,0.0,0.0,0.0277777779847383,0.0,0.0,0.0,0.333333343267441,2.25,0.0,0.0,15.6903028488159,0.0,10.0,0.0,9.4902057647705,707.348266601562,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,789.162780761719,10.0,987.413391113281,0.0,0.0,198.0,853.910400390625,0.20412415266037,0.942809045314789,0.0,564.817626953125,0.117851130664349,1.5,0.0,0.0,6.77350282669067,0.0,1.88561809062958,140.0,0.0,0.0,0.0,4.07136726379395,0.0,0.0641500279307365,0.38490018248558,0.0,0.0,2.73205089569092
-InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,0.0,0.144516557455063,3.14166283607483,0.0,4.74743032455444,14.2067422866821,0.0,6.0,4.86291837692261,4.27630472183228,3.12286019325256,8.81940460205078,0.0,334.070007324219,2.29146075248718,8.78791236877441,0.0,57.5277061462402,1.36948323249817,7.05129194259644,0.0,36.2593193054199,0.538249254226685,0.630745947360992,5.19205951690674,54.3958778381348,4.00021934509277,71.5430374145508,0.5,2.62926650047302,1.2711638212204,15.3900003433228,1.21674132347107,0.0,0.0,0.0361295826733112,63.2122230529785,5.78000020980835,1.0,0.0,0.269040733575821,0.344117164611816,0.0,42.5200004577637,-0.0588252022862434,2.16865420341492,3.19113564491272,0.0,-0.0105730900540948,4.67853116989136,0.0,12.0,-0.0523757971823215,12.8784227371216,1811.25793457031,0.814938127994537,0.0,-0.0357447862625122,0.0,0.0,4.0,2128.53686523438,6.0,3058.81372070312,0.0,0.0,672.0,3100.12768554688,0.138888895511627,4.73345041275024,0.0,2486.38891601562,0.319444447755814,6.60638332366943,0.0,0.0,12.6832818984985,0.0,9.3353271484375,294.0,0.0,0.0,0.5,7.31895685195923,0.0,0.0486111119389534,2.61526226997375,2.0,0.0,6.39008474349976
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,0.0,0.0662912577390671,1.0,0.566941738128662,4.40577745437622,0.0,0.0,0.0,0.0,0.309359222650528,2.8938467502594,0.0,114.040000915527,0.0441941730678082,2.38962864875793,0.0,7.43995237350464,0.0,1.64384686946869,0.0,7.19091415405273,0.610322535037994,0.0,1.12993609905243,8.77232265472412,0.288675129413605,2.52617335319519,0.333333343267441,0.0,0.0625,4.16666650772095,0.0,0.0,0.0,0.0,0.0,1.63265311717987,0.5,1.88988161087036,0.143685355782509,0.0,0.0,59.939998626709,-0.117957346141338,0.288675129413605,0.979591846466064,0.0,0.0580769814550877,0.0,0.0,0.0,-0.0119623141363263,0.5,212.850067138672,0.0,0.0,0.0,0.0,0.0,0.0,221.123748779297,0.0,248.555191040039,0.144337564706802,0.0,26.0,56.8419914245605,0.144337564706802,0.40824830532074,0.0,0.0,0.0,0.433012694120407,1.0,0.0,3.20710682868958,0.0,0.0,29.0,3.0,0.0441941730678082,0.0,1.70710682868958,0.0,0.0220970865339041,0.0754441767930984,0.0,0.0,1.03033006191254
-InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,1.1555141210556,0.081551268696785,2.27691268920898,1.0,4.0768575668335,17.6898708343506,5.97701930999756,4.0,7.93769073486328,2.77243638038635,2.85160541534424,11.4515962600708,8.3903112411499,1752.0400390625,1.75979053974152,10.0018424987793,0.0,26.6833953857422,0.862528026103973,8.31307792663574,0.0,26.8269233703613,0.780230820178986,0.442169219255447,6.57124948501587,37.1551361083984,4.93246650695801,41.9304084777832,0.5,2.80748152732849,0.768739402294159,20.3136005401611,1.69267928600311,0.0,0.0,0.0,42.9856605529785,9.62975788116455,1.0,0.0,0.47928249835968,0.153112486004829,0.0,46.6100006103516,-0.287081509828568,1.56160545349121,5.25,2.0,0.0442177765071392,9.75809478759766,0.0,9.0,0.105088397860527,15.8459873199463,1609.12536621094,0.472972095012665,3.0,-0.207697778940201,2.0,0.0,0.0,1857.9052734375,8.0,2543.49389648438,0.0,1.0,1272.0,2769.869140625,0.170103460550308,3.85157823562622,1.0,2663.30249023438,0.24753525853157,6.32007503509521,2.0,0.0,14.5752172470093,0.0,9.33304405212402,393.0,0.0,0.0,0.200000002980232,7.95386600494385,0.0,0.0561312772333622,1.55912888050079,2.0,0.63245552778244,5.86566495895386
-InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,2.58640933036804,0.0980376005172729,3.02158188819885,1.0,3.91461849212646,15.6209554672241,4.09751462936401,1.0,2.38110160827637,3.72413420677185,3.3371479511261,9.79351234436035,5.34176588058472,1605.05004882812,2.27676701545715,9.84464263916016,0.0,28.9821853637695,1.34954237937927,6.59728097915649,0.0,27.0011444091797,0.810596764087677,0.770153105258942,5.98008966445923,41.3305969238281,4.33900594711304,41.669361114502,0.5,3.03930711746216,1.81046080589294,17.3553714752197,1.81222486495972,0.0,0.0,0.223606795072556,52.1485710144043,7.05078125,1.0,0.0,0.344526380300522,0.152476251125336,0.0,,-0.317677438259125,2.66697072982788,4.48753452301025,0.0,0.348924964666367,6.94562911987305,0.0,6.0,-0.321390956640244,6.86852598190308,1690.65942382812,0.377425491809845,5.0,0.138178169727325,1.0,0.0,0.0,1966.28369140625,5.0,2764.02197265625,0.0,2.0,896.0,2840.16064453125,0.157617628574371,3.36804533004761,0.0,2676.76123046875,0.217914864420891,6.18960809707642,2.0,0.0,14.1458425521851,1.0,8.21323013305664,328.0,0.0,0.0,0.0,8.16397380828857,1.0,0.0753762871026993,1.69068372249603,1.0,0.0,7.26056241989136
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,1.59392082691193,0.0,1.47910904884338,2.0,3.01976370811462,14.3449354171753,2.53247833251953,0.0,2.38110160827637,1.45696127414703,1.50707244873047,8.3458833694458,4.07289791107178,990.080017089844,0.703836143016815,6.99398469924927,0.0,35.5955009460449,0.260260671377182,6.04111909866333,0.0,30.5196666717529,0.724463045597076,0.0721140950918198,3.48164176940918,38.3351058959961,1.70899748802185,44.899040222168,0.444444447755814,0.845798909664154,0.583911240100861,18.0,0.34145912528038,0.0,1.0,0.0186432246118784,40.577320098877,8.22684288024902,0.800000011920929,0.0,0.790020704269409,0.106562986969948,1.5,74.879997253418,-0.699491560459137,1.71404576301575,5.26748991012573,1.0,0.554194211959839,0.5,0.0,2.0,-0.275440156459808,2.0800838470459,817.845947265625,0.343418926000595,5.0,0.0548286810517311,0.0,0.0,1.0,885.219299316406,0.0,1123.98132324219,0.0,1.0,636.0,1202.4013671875,0.0,4.03797245025635,3.0,1037.49133300781,0.0,5.15534400939941,3.0,0.0,12.2077178955078,0.0,5.29368352890015,236.0,0.0,0.0,0.16666667163372,6.15796089172363,0.0,0.0,1.36288523674011,2.0,1.85314404964447,4.08172750473022
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,0.0455728359520435,0.643627762794495,0.0,1.60023438930511,10.0080718994141,1.14471423625946,3.0,1.65096366405487,0.635187149047852,0.908044517040253,6.01974439620972,1.5,205.059997558594,0.545857548713684,5.70230436325073,,16.8178520202637,0.23871710896492,4.09772968292236,,15.5462341308594,0.547506332397461,0.0595029816031456,2.92551803588867,21.5420475006104,2.08057975769043,21.4876613616943,0.5,1.45856332778931,0.357958495616913,11.0769233703613,0.481853455305099,,,0.0,18.0132789611816,4.48148155212402,1.0,0.0,0.115718580782413,0.0604486875236034,0.0,68.2799987792969,0.00488941185176373,1.20511829853058,2.72108840942383,0.0,-0.00726375402882695,1.65096366405487,,5.0,-0.00685753207653761,5.85380077362061,520.869018554688,0.398974478244781,1.0,-0.0708917006850243,0.0,,,590.211669921875,3.0,780.119567871094,0.0,,240.0,712.9287109375,0.0680413842201233,2.49942326545715,,442.694610595703,0.146608799695969,3.04623436927795,0.0,0.0,6.75947093963623,,3.673011302948,123.0,,0.0,1.44224953651428,3.41554427146912,,0.0240562614053488,0.642356038093567,,0.0,2.48500919342041
-InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,0.333333343267441,0.161493748426437,2.03949403762817,0.0,3.0411159992218,13.4996356964111,1.89521038532257,3.0,3.78929138183594,2.04670238494873,2.11012005805969,8.37002754211426,2.28830480575562,478.059997558594,1.15123641490936,8.23254680633545,0.0,36.1089019775391,0.687051653862,6.6889796257019,0.0,24.7303981781006,0.905476570129395,0.300581455230713,5.67758846282959,41.0687408447266,3.71452355384827,42.2349891662598,0.5,2.57059955596924,1.01448941230774,14.4099721908569,1.28520858287811,0.0,0.0,0.0589255653321743,46.5964393615723,5.17479181289673,1.0,0.0,0.511789619922638,0.0951062366366386,0.0,,-0.339242994785309,2.06008291244507,2.65927982330322,2.0,0.205278247594833,1.79389321804047,0.0,7.0,-0.179456248879433,8.26637077331543,1218.90148925781,0.508714139461517,1.0,0.167134791612625,0.0,0.0,2.0,1439.32897949219,3.0,2083.60327148438,0.0680413842201233,1.0,559.0,1987.9072265625,0.359561771154404,4.36548757553101,1.0,1607.66259765625,0.773125171661377,7.37328433990479,2.0,0.0,10.9562530517578,0.0,9.29910278320312,232.0,0.0,0.0228217728435993,0.25,5.80018472671509,0.0,0.0900989770889282,1.50785207748413,2.0,0.81649661064148,4.82022571563721
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.142857149243355,0.0277777779847383,0.661310255527496,0.0,1.73768270015717,10.5520420074463,1.61641240119934,2.0,3.96540641784668,0.67640632390976,1.05902874469757,6.70190715789795,2.41710042953491,394.040008544922,0.636608183383942,5.38323068618774,0.0,17.0978755950928,0.255171269178391,4.62456274032593,0.0,15.9925518035889,0.55915629863739,0.105044350028038,3.2067391872406,20.8773059844971,2.44273996353149,23.3209190368652,0.428571432828903,1.28027105331421,0.227670907974243,12.0714282989502,0.625942349433899,0.0,0.0,0.0,21.9851036071777,5.77777767181396,0.75,0.0,0.562051951885223,0.0448895953595638,0.200000002980232,52.5999984741211,-0.391043871641159,0.743570029735565,2.99432897567749,2.0,0.231138527393341,3.96540641784668,0.0,4.0,-0.0625985562801361,6.87156677246094,651.363159179688,0.248005643486977,0.0,-0.306934177875519,0.0,0.0,0.0,729.574279785156,4.0,945.051940917969,0.0,0.0,295.0,945.112548828125,0.0833333358168602,2.08355402946472,2.0,727.098876953125,0.096225045621395,3.09615325927734,2.0,0.0,7.9423942565918,0.0,4.18144035339355,148.0,0.0,0.0,0.200000002980232,3.96034336090088,0.0,0.0277777779847383,0.529799103736877,2.0,1.26491105556488,2.52874708175659
-InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,1.62865054607391,0.746890723705292,3.20906567573547,5.0,5.32120132446289,17.6459007263184,3.21778392791748,0.0,8.0873851776123,3.76379776000977,3.65830731391907,11.2469244003296,6.70091533660889,2049.05004882812,2.60080742835999,11.1320810317993,0.0,27.4578647613525,1.26147377490997,8.84245777130127,0.0,28.1590156555176,0.715419352054596,0.640010058879852,7.35265398025513,41.0956039428711,5.57721090316772,42.4799346923828,0.5,3.40310382843018,1.77415037155151,18.7810649871826,2.07975745201111,0.0,0.0,0.16666667163372,41.3605308532715,6.95749998092651,1.0,0.0,0.584840416908264,0.28924697637558,0.0,,-0.402944058179855,2.5618588924408,3.48559665679932,3.0,0.391086637973785,4.20253658294678,0.0,1.0,-0.524561107158661,12.2891416549683,1557.65991210938,0.651942789554596,4.0,0.385595083236694,4.0,0.0,0.0,1870.37451171875,0.0,2529.75952148438,0.560343742370605,1.0,1415.0,2348.41088867188,1.28804743289948,5.07075834274292,1.0,1987.71032714844,1.81203305721283,8.04023265838623,6.0,0.0,14.8477916717529,0.0,10.8286571502686,489.0,0.0,0.435180127620697,0.57235711812973,8.64708709716797,0.0,0.656768620014191,2.71335363388062,3.0,0.94494080543518,7.86386108398438
-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%2C1-2H3,0.0769230797886848,0.0277777779847383,0.659422278404236,6.0,2.82898664474487,14.7946825027466,3.55308365821838,2.0,3.96540641784668,0.714704036712646,1.61302578449249,9.70190715789795,1.24957597255707,1384.0400390625,0.969862282276154,7.55829763412476,,23.0978755950928,0.51934140920639,5.86270046234131,,21.9925518035889,0.671923458576202,0.285608470439911,4.46201848983765,27.5414905548096,3.31807971000671,29.9851036071777,0.461538463830948,2.07509207725525,0.227670907974243,18.0499992370605,1.24196720123291,,,0.0,31.3134708404541,10.6875,0.857142865657806,0.0,0.545336365699768,0.0448895953595638,0.200000002980232,52.5999984741211,-0.363818198442459,0.743570029735565,6.54934597015381,2.0,0.193818584084511,10.3424243927002,,4.0,-0.032525472342968,11.9466505050659,1005.46380615234,0.248005643486977,4.0,-0.324566423892975,4.0,0.0,,1093.39733886719,4.0,1343.42150878906,0.0,0.0,912.0,1391.48449707031,0.0833333358168602,1.94548285007477,,1276.85510253906,0.096225045621395,3.09814167022705,2.0,0.0,12.1850347518921,0.0,4.37448453903198,370.0,0.0,0.0,0.200000002980232,7.13541078567505,,0.0277777779847383,0.505391359329224,,1.26491105556488,4.52452898025513
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.5,0.0185185186564922,0.51089733839035,0.0,1.46623921394348,6.69023466110229,2.68246150016785,1.0,1.0,0.42459636926651,0.837939083576202,4.30453062057495,2.82842707633972,369.0,0.478822350502014,3.6421070098877,,9.0,0.165337100625038,2.59263896942139,,9.0,0.846303284168243,0.0740740746259689,1.80083346366882,11.0,1.25044357776642,9.0,0.400000005960464,0.451184451580048,0.38490018248558,7.11111116409302,0.235702261328697,,,0.0,5.0,3.23966932296753,0.666666686534882,0.0,0.00105927919503301,0.096225045621395,0.0,0.0,-0.000127162595163099,0.5,2.0,0.0,-0.000321628234814852,6.08364343643188,,5.0,-7.63912903494202e-05,4.74510288238525,469.146789550781,0.16666667163372,2.0,-4.38154120274703e-06,0.0,,,497.826446533203,5.0,589.866333007812,0.0,,88.0,456.686920166016,0.102062076330185,1.04044008255005,,221.348648071289,0.0589255653321743,1.05473780632019,0.0,0.0,5.96410179138184,,1.04044008255005,69.0,0.0,0.0,0.0,3.35405921936035,,0.0320750139653683,0.636894524097443,,0.0,2.56538414955139
-InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,0.16666667163372,0.149724587798119,8.11710739135742,3.0,9.11801624298096,17.0351696014404,2.38097977638245,2.0,5.67623996734619,9.18538093566895,8.16128063201904,10.9696741104126,1.4485410451889,1175.08996582031,5.38505029678345,9.59086227416992,1.0,52.0765380859375,3.0725269317627,7.97059869766235,0.0,46.0888442993164,0.696223318576813,1.9056715965271,7.12392711639404,64.5331802368164,5.01232719421387,70.0726699829102,0.5,3.20632028579712,2.71467137336731,19.3263893127441,2.10454869270325,0.0,1.0,0.335410207509995,77.1226654052734,8.39273357391357,1.0,0.0,0.660801112651825,0.129439666867256,0.5,,-0.436413943767548,1.8616201877594,4.15879011154175,2.0,0.348392695188522,4.79883480072021,0.0,4.0,-0.323000848293304,10.4794273376465,1765.87768554688,0.396546006202698,6.0,0.0578402876853943,0.0,0.0,1.0,2082.0078125,4.0,2937.23388671875,0.0641500279307365,1.0,1137.0,3078.14526367188,0.339392274618149,4.20811891555786,2.0,2891.2958984375,0.61687445640564,7.82165241241455,2.0,0.0,16.0133018493652,0.0,10.2687397003174,370.0,0.0,0.0279508493840694,0.25,11.7314939498901,1.0,0.0990118458867073,4.62140369415283,2.0,0.666666686534882,11.2075834274292
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,0.0955731347203255,2.87501883506775,0.0,3.44343066215515,9.46410179138184,0.0,6.0,9.1254653930664,3.63859963417053,1.72171533107758,5.46410179138184,0.0,37.060001373291,0.860857665538788,5.154700756073,,51.3382377624512,0.383553832769394,4.97606754302979,,22.0907783508301,0.395747035741806,0.0962037816643715,2.87293410301208,38.1815567016602,1.65868926048279,77.8965454101562,0.200000002980232,0.829344630241394,0.764585077762604,10.0833330154419,0.222222223877907,,,0.0,58.8057632446289,3.3950617313385,0.25,0.0,0.226349651813507,0.384815126657486,0.0,20.2299995422363,-0.00179769203532487,1.15470051765442,1.5625,0.0,-0.111216224730015,0.0,,6.0,-0.0553342513740063,0.0,991.575927734375,0.666666686534882,0.0,-4.31625630881172e-06,0.0,,,1146.26867675781,0.0,1599.27185058594,0.0,,174.0,1551.85754394531,0.0370370373129845,3.64273452758789,,752.326538085938,0.222222223877907,4.97606754302979,0.0,0.0,9.11668109893799,,7.01965713500977,102.0,,0.0,0.0,4.55834054946899,,0.015625,2.30384564399719,,0.0,3.80834031105042
-InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,0.0,0.0455132834613323,0.91174066066742,7.0,4.68397998809814,17.9075660705566,1.97805309295654,4.0,4.30178546905518,1.05323600769043,3.18412828445435,12.2027082443237,0.434940010309219,1801.06005859375,2.14270162582397,9.99111843109131,0.0,41.1094207763672,1.32538497447968,7.56434059143066,0.0,32.9799423217773,0.632677853107452,0.808563590049744,6.06066131591797,45.446174621582,4.75929832458496,42.7784309387207,0.5,3.21978902816772,0.446607679128647,21.3017749786377,2.07538032531738,0.0,0.0,0.0,44.2700233459473,12.3984375,1.0,1.0,0.371731102466583,0.0318100564181805,0.0,,-0.22589910030365,1.04676640033722,8.04432106018066,1.0,0.0709676966071129,15.3729782104492,0.0,8.0,-0.0253239423036575,13.3140439987183,1626.1875,0.136082768440247,2.0,0.0204473026096821,6.0,0.0,1.0,1790.07751464844,6.0,2224.16064453125,0.0,0.0,1822.0,2254.20166015625,0.170103460550308,2.0790114402771,1.0,2111.78051757812,0.214363172650337,3.39598774909973,1.0,0.0,15.9834108352661,0.0,4.77781057357788,644.0,0.0,0.0,0.0,10.0000715255737,1.0,0.0465087704360485,0.696404218673706,1.0,0.5,7.13174057006836
-InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,0.646330416202545,0.0675251036882401,1.55945336818695,2.0,3.47625875473022,14.5351696014404,4.75412082672119,1.0,4.50879764556885,1.59715485572815,2.33170771598816,9.66823387145996,3.60365414619446,1384.03002929688,1.35410368442535,8.04805374145508,0.0,21.9089260101318,0.606803238391876,7.08762788772583,0.0,22.4948310852051,0.684250235557556,0.360864609479904,5.5533618927002,30.7124824523926,3.96349763870239,34.4866714477539,0.5,2.37198972702026,0.496786832809448,16.3718814849854,1.69774210453033,0.0,0.0,0.0,29.8229217529297,7.85204076766968,1.0,0.0,0.351166874170303,0.0889354944229126,0.0,29.5400009155273,-0.18556934595108,1.06423509120941,4.02337455749512,1.0,-0.0768917500972748,9.66308879852295,0.0,8.0,0.173260554671288,14.1664810180664,1244.41906738281,0.368390560150146,5.0,-0.0799171626567841,1.0,0.0,0.0,1415.408203125,7.0,1886.74060058594,0.0,1.0,832.0,1945.18884277344,0.151374712586403,3.0638473033905,1.0,1607.04577636719,0.251375645399094,4.69571876525879,1.0,0.0,12.2967262268066,0.0,6.01356649398804,327.0,0.0,0.0,0.0,7.10161924362183,0.0,0.0518340393900871,1.15595817565918,1.0,0.333333343267441,4.74789190292358
-InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,0.200000002980232,0.0998776853084564,1.782719373703,4.0,4.69231748580933,19.2254047393799,3.42771625518799,5.0,6.64349460601807,1.9645448923111,3.0910267829895,13.1177234649658,2.85837030410767,1899.06005859375,2.1231734752655,11.2046709060669,0.0,38.1706161499023,1.13411295413971,9.59919834136963,0.0,33.7749366760254,0.859184503555298,0.695627570152283,7.59811925888062,46.2801399230957,6.24378967285156,49.722240447998,0.5,3.96862125396729,0.710176825523376,21.7027339935303,2.87758421897888,0.0,0.0,0.0,44.6050262451172,10.6837606430054,1.0,0.0,0.711455285549164,0.0883537232875824,0.434126824140549,,-0.409012377262115,1.49379348754883,5.75778532028198,1.0,-0.0707837417721748,15.5708599090576,0.0,11.0,0.278423577547073,23.84543800354,1862.4814453125,0.337267220020294,4.0,-0.245933249592781,0.0,0.0,1.0,2163.16943359375,7.0,2951.74438476562,0.0,1.0,1836.0,3135.26538085938,0.253436774015427,3.75809693336487,3.0,2883.888671875,0.325880169868469,5.59574365615845,2.0,0.0,16.1613292694092,0.0,7.62748765945435,523.0,0.0,0.0,0.0,9.06597995758057,0.0,0.0974775850772858,1.4532151222229,1.0,0.458566069602966,6.50876235961914
-InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,1.05623698234558,0.0518248938024044,2.09784436225891,3.0,3.4034059047699,14.4138488769531,5.685631275177,3.0,4.88359355926514,2.8262927532196,2.44951915740967,9.061279296875,6.07466793060303,1339.0400390625,1.62706816196442,7.38270711898804,0.0,28.6216793060303,0.77486264705658,6.10669851303101,0.0,22.446569442749,0.719186186790466,0.346379935741425,4.96095943450928,29.0003128051758,3.70714950561523,37.5887413024902,0.5,2.11238074302673,0.613974988460541,17.0526313781738,1.07599794864655,0.0,0.0,0.0,39.3945808410645,8.32320022583008,1.0,0.0,0.434747338294983,0.135511517524719,0.0,29.5400009155273,-0.221941351890564,1.09599566459656,4.23140478134155,1.0,-0.0808344781398773,4.37048530578613,0.0,4.0,0.173467963933945,11.2832078933716,1295.8232421875,0.328294843435287,5.0,-0.14359675347805,2.0,0.0,1.0,1475.65734863281,3.0,1995.96520996094,0.0,1.0,656.0,2248.52416992188,0.0680413842201233,2.84527063369751,1.0,2160.61840820312,0.155437618494034,5.04876184463501,1.0,0.0,12.8283252716064,0.0,7.59963750839233,231.0,0.0,0.0,0.0,7.05207300186157,0.0,0.0240562614053488,1.34450352191925,1.0,0.200000002980232,4.90519046783447
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,0.25,0.0,3.47051763534546,0.0,4.15257549285889,10.6986703872681,0.0,0.0,0.0,3.11068367958069,1.05312252044678,5.74914741516113,0.5,205.089996337891,0.728197395801544,5.98896408081055,0.0,123.689979553223,0.27329483628273,3.98449015617371,0.0,37.9461097717285,0.832916975021362,0.0,1.58406031131744,95.7728805541992,1.17221164703369,131.981796264648,0.5,0.433012694120407,3.33353495597839,13.0,0.0,0.0,1.0,0.747574687004089,65.9625015258789,4.48148155212402,1.0,0.0,0.739598512649536,1.32844984531403,1.5,54.5699996948242,-0.663879036903381,2.49692630767822,4.15224933624268,0.0,0.540416538715363,0.0,0.0,0.0,-0.281187504529953,0.0,793.076232910156,0.61237245798111,2.0,-0.161739096045494,0.0,0.0,2.0,858.232055664062,0.0,1088.31823730469,0.0,0.0,248.0,851.012023925781,0.0,3.93712306022644,3.0,579.505065917969,0.0,3.31286859512329,0.0,0.0,11.5772085189819,0.0,3.70475006103516,114.0,0.0,0.0,0.0,5.68663454055786,0.0,0.0,5.41833448410034,1.0,1.5,6.61643362045288
-InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,0.5,0.640931010246277,2.70376133918762,0.0,5.13575649261475,21.1814346313477,2.40250897407532,4.0,9.42908191680908,3.17473649978638,3.31092739105225,13.7344188690186,3.86244177818298,1589.06994628906,2.31452298164368,13.0147409439087,0.0,48.6109466552734,1.10724103450775,9.9403142929077,0.0,37.3119049072266,0.767951786518097,0.525345504283905,7.96026802062988,58.3771896362305,6.40257167816162,52.5467910766602,0.466666668653488,3.88840484619141,1.84618031978607,23.6586894989014,2.62241744995117,0.0,0.0,0.16666667163372,55.7862701416016,10.0799999237061,0.875,0.0,0.631684482097626,0.225947737693787,0.200000002980232,59.3199996948242,-0.288121998310089,2.70853662490845,5.82579278945923,2.0,-0.061634935438633,10.2044124603271,1.0,12.0,0.16561795771122,19.6294040679932,1826.70385742188,0.483302026987076,2.0,-0.136566579341888,1.0,0.0,2.0,2142.56469726562,8.0,2762.05981445312,0.496193736791611,0.0,2425.0,2703.07104492188,1.1016058921814,4.8864049911499,2.0,2595.4443359375,1.40459990501404,7.09278106689453,2.0,0.0,17.2459125518799,0.0,9.59420013427734,703.0,0.0,0.407229274511337,0.0,9.64611625671387,0.0,0.576754927635193,2.49684023857117,1.0,0.534522473812103,8.33999919891357
-InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,0.5,0.145135462284088,1.86974239349365,1.0,3.12200856208801,15.7316865921021,1.06365919113159,3.0,6.05824279785156,1.92393565177917,2.39520812034607,9.79060173034668,2.97564768791199,805.080017089844,1.28845059871674,9.59767055511475,0.0,39.8288803100586,0.822535634040833,6.91688203811646,0.0,28.2292327880859,0.947393000125885,0.364492654800415,6.49101209640503,44.6234588623047,4.12562656402588,44.5125389099121,0.5,3.07228994369507,0.995753526687622,17.3553714752197,1.65272998809814,1.0,0.0,0.0,56.1704788208008,7.05078125,1.0,0.0,0.574943542480469,0.0752226859331131,0.0,,-0.414250105619431,2.06331372261047,4.05000019073486,1.0,0.399855703115463,1.98270320892334,0.0,6.0,-0.441376090049744,9.84980869293213,1388.92944335938,0.37306547164917,3.0,0.21503446996212,1.0,0.0,2.0,1622.19384765625,3.0,2274.90991210938,0.078567422926426,2.0,915.0,2192.85986328125,0.315898060798645,3.65136551856995,0.0,2039.75610351562,0.603152692317963,6.79193878173828,3.0,0.0,12.8896455764771,1.0,8.59389019012451,333.0,0.0,0.0353553406894207,0.696238338947296,6.92212057113647,0.0,0.0882791131734848,1.27205157279968,2.0,0.0,5.62123441696167
-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%2C1-5H3,1.54871988296509,0.0286596473306417,2.66581845283508,2.0,4.55974721908569,14.4662551879883,3.25366878509521,3.0,2.94168281555176,2.37209272384644,3.38412761688232,8.8979959487915,5.53954696655273,1258.06994628906,1.54264938831329,8.19718456268311,1.0,33.8215484619141,0.986797273159027,5.50829362869263,0.0,33.8517189025879,0.735402762889862,0.517177760601044,4.7468409538269,43.4697799682617,3.09187316894531,41.4071273803711,0.444444447755814,2.04244256019592,1.44108521938324,17.0526313781738,1.26112627983093,0.0,1.0,0.111803397536278,41.7638168334961,7.69526624679565,0.800000011920929,0.5,0.543546617031097,0.0577350258827209,1.5,95.370002746582,-0.45906063914299,1.91957592964172,5.47919130325317,2.0,0.413914769887924,0.646330416202545,0.0,2.0,-0.362432897090912,3.08086538314819,1001.29431152344,0.16666667163372,7.0,0.218080326914787,0.0,0.0,0.0,1111.78576660156,1.0,1464.86462402344,0.0,0.0,720.0,1459.27624511719,0.0680413842201233,3.01612949371338,3.0,1386.63256835938,0.155437618494034,4.7674298286438,0.0,0.0,13.7544717788696,0.0,5.52602338790894,266.0,0.0,0.0,0.0,8.89717674255371,0.0,0.0144337564706802,1.90711963176727,0.0,0.0,7.16955280303955
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.200000002980232,0.039283711463213,7.34266519546509,2.0,8.20757389068604,10.4413108825684,3.10698246955872,1.0,0.0,6.21160078048706,5.65989065170288,6.69961881637573,0.447213590145111,659.039978027344,3.38220000267029,5.62237358093262,1.0,32.6803894042969,1.82041966915131,4.21332597732544,0.0,31.7858638763428,0.797505617141724,1.00565886497498,3.11491703987122,41.3203964233398,2.0809338092804,34.0891990661621,0.5,0.98559856414795,3.39741611480713,12.0714282989502,0.594861328601837,0.0,1.0,0.580947518348694,27.1707897186279,5.77777767181396,1.0,0.0,0.152647241950035,0.0,0.0,76.4300003051758,-0.083590880036354,1.13090085983276,3.96000003814697,0.0,0.0125428251922131,7.15874099731445,0.0,6.0,-0.0109102427959442,3.44160127639771,1015.64862060547,0.0,4.0,0.00173615640960634,0.0,0.0,0.0,1125.796875,5.0,1407.27368164062,0.0,0.0,316.0,1269.15893554688,0.102062076330185,1.93680453300476,1.0,1019.22009277344,0.0721687823534012,2.85430860519409,0.0,0.0,11.0003433227539,0.0,2.7887110710144,170.0,0.0,0.0,0.0,9.00868606567383,1.0,0.0320750139653683,5.49251508712769,0.0,0.0,10.2958879470825
-InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,0.0,0.10809437930584,1.20997631549835,2.0,3.29184412956238,11.3804693222046,1.25351905822754,1.0,3.14734530448914,1.28226053714752,2.21097350120544,7.7708568572998,1.70914804935455,660.039978027344,1.46519470214844,6.64261770248413,0.0,24.036678314209,0.568450570106506,5.33859014511108,0.0,21.6682167053223,,0.28918269276619,4.31372308731079,29.3897457122803,3.08332085609436,31.3908805847168,0.444444447755814,1.59447717666626,0.379690766334534,12.4567470550537,0.992761492729187,1.0,0.0,0.0,21.8246440887451,6.07438039779663,0.800000011920929,0.0,0.322891980409622,0.0931186228990555,0.0,,-0.164527058601379,0.811611413955688,3.49519896507263,1.0,-0.0672471523284912,6.45515155792236,0.0,2.0,0.0325915552675724,8.00344467163086,1093.02758789062,0.19245009124279,3.0,0.109154462814331,6.0,0.0,0.0,1227.20629882812,5.0,1574.22058105469,0.0,0.0,459.0,1459.92895507812,0.185395404696465,1.87561523914337,1.0,1111.70959472656,0.203614637255669,2.97497844696045,3.0,0.0,9.82838535308838,1.0,3.57279539108276,238.0,0.0,0.0,0.0,6.05270099639893,1.0,0.0945750176906586,0.94354808330536,0.0,0.25,4.45836496353149
-InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,0.0,0.357806622982025,2.86790466308594,7.0,5.49305438995361,18.4219207763672,2.00016760826111,4.0,10.7566661834717,3.53887033462524,3.94646501541138,12.4904022216797,0.897316217422485,2159.07006835938,2.84948754310608,11.6332807540894,0.0,30.9054145812988,1.86750531196594,9.78349113464355,0.0,32.0737266540527,0.79376345872879,1.21023750305176,8.14951515197754,45.2606315612793,6.77823734283447,53.0220603942871,0.461538463830948,5.23650789260864,0.95981878042221,19.3222351074219,3.99460816383362,1.0,0.0,0.0,52.8895721435547,7.78799343109131,0.857142865657806,0.0,0.659746408462524,0.193468108773232,0.0,,-0.242021694779396,1.97935700416565,3.80580282211304,1.0,-0.129058614373207,10.8488063812256,1.0,6.0,-0.146106049418449,20.277099609375,1812.80004882812,0.63663649559021,7.0,0.288331657648087,3.0,0.0,0.0,2209.5986328125,2.0,3108.82080078125,0.0,3.0,1601.0,3467.37353515625,0.375888139009476,4.92870712280273,0.0,3099.75439453125,0.775881409645081,7.74906301498413,2.0,0.0,14.9495706558228,0.0,11.5133409500122,558.0,0.0,0.0,0.94494080543518,9.3375186920166,0.0,0.215902388095856,2.15444278717041,2.0,0.0,7.38068819046021
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0,0.205669313669205,1.87841093540192,10.0,3.91961240768433,9.3804693222046,0.0,0.0,1.0,2.6114501953125,3.16491675376892,6.94948959350586,0.0,1114.02001953125,2.56391787528992,5.99413299560547,0.0,14.7199764251709,1.51187324523926,5.39393424987793,0.0,16.9971122741699,0.732963860034943,1.03820252418518,4.74499130249023,23.3294811248779,4.10802173614502,23.0247287750244,0.428571432828903,2.5777428150177,0.381720691919327,9.2421875,1.87205219268799,0.0,0.0,0.0,16.6647415161133,3.86776852607727,0.75,0.0,0.162430375814438,0.104056939482689,0.0,,-0.0821050181984901,0.605498850345612,1.64828300476074,0.0,-0.0609587766230106,14.8473701477051,0.0,2.0,0.0812335163354874,8.50282955169678,1050.43823242188,0.191638320684433,4.0,-0.0232678279280663,6.0,0.0,0.0,1243.03466796875,0.0,1743.30078125,0.0,2.0,271.0,1684.17346191406,0.222222223877907,1.82649207115173,0.0,1126.13073730469,0.371211022138596,3.26907587051392,2.0,0.0,8.96549510955811,0.0,4.82355833053589,170.0,0.0,0.0,0.0,6.16923141479492,0.0,0.136803403496742,1.10406935214996,0.0,0.0,4.78169775009155
-InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.5,0.136886715888977,2.17081260681152,0.0,4.21947526931763,16.3280620574951,2.46885371208191,4.0,3.91424512863159,2.56192755699158,2.61257028579712,10.335259437561,2.92173647880554,1059.05004882812,1.94318199157715,9.81021308898926,0.0,110.83959197998,1.28193199634552,7.67780923843384,0.0,35.6337203979492,0.688962519168854,0.651617705821991,5.86328792572021,58.7098159790039,4.49943161010742,63.1484680175781,0.5,3.01444935798645,1.32889437675476,18.3402652740479,1.9277560710907,1.0,0.0,0.0279508493840694,51.2867317199707,7.71349859237671,1.0,0.0,0.402813315391541,0.145252838730812,0.0,46.5299987792969,-0.179166406393051,2.07462286949158,4.30839014053345,1.0,-0.100788466632366,8.69190216064453,0.0,10.0,0.129028648138046,15.5898456573486,1688.42395019531,0.733301997184753,2.0,0.0135192386806011,1.0,0.0,0.0,1951.64965820312,8.0,2718.20922851562,0.0,0.0,993.0,2865.59838867188,0.16666667163372,4.58840990066528,1.0,2612.85302734375,0.25,6.98256731033325,1.0,0.0,15.3877849578857,0.0,9.56938934326172,337.0,0.0,0.0,0.333333343267441,8.3789529800415,0.0,0.0555555559694767,1.93664383888245,1.0,0.81649661064148,7.00961065292358
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,1.06486093997955,0.0,0.579788684844971,0.0,1.57733941078186,11.1902341842651,1.14297616481781,0.0,0.5,0.43774488568306,0.75281822681427,6.4696741104126,2.42946577072144,494.070007324219,0.340150713920593,5.57618522644043,0.0,24.2972278594971,0.0879847630858421,4.05002927780151,0.0,24.7335586547852,0.870352923870087,0.0461396239697933,2.31682276725769,28.4861698150635,1.12076044082642,24.47487449646,0.5,0.520220041275024,0.348629206418991,14.0,0.343443363904953,0.0,1.0,0.0186432246118784,20.7845134735107,6.47750854492188,1.0,0.0,0.831988573074341,0.0,1.85314404964447,80.870002746582,-0.763272225856781,1.50412690639496,5.48096895217896,1.0,0.666885256767273,0.0,0.0,2.0,-0.412969946861267,2.0,395.755310058594,0.0,1.0,0.215046420693398,0.0,0.0,0.0,409.79345703125,0.0,493.082916259766,0.0,0.0,332.0,467.021514892578,0.0,2.51063656806946,4.0,411.927642822266,0.0,3.20971894264221,2.0,0.0,8.69799613952637,0.0,2.57801580429077,159.0,0.0,0.0,0.16666667163372,4.01046085357666,0.0,0.0,0.552688717842102,2.0,2.42946577072144,2.63429951667786
-InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,0.0,0.0,0.0777510553598404,12.0,3.191890001297,15.0541954040527,1.55799615383148,0.0,0.0666666701436043,0.0549782998859882,2.08023023605347,9.62589740753174,0.5,2120.05004882812,1.3459450006485,7.60768461227417,0.0,22.6289024353027,0.863338470458984,4.31294870376587,0.0,20.6610164642334,0.940823674201965,0.547972500324249,2.87293863296509,23.0168952941895,1.90647447109222,18.1627388000488,0.470588237047195,1.25969266891479,0.155502110719681,20.0,0.828237235546112,0.0,0.0,0.0,17.1627388000488,15.3900003433228,0.888888895511627,0.0,0.376236647367477,0.0,0.0,88.1999969482422,-0.257107794284821,0.81649661064148,19.0588226318359,1.0,0.106714904308319,19.1782283782959,0.0,0.0,-0.029239559546113,3.66455483436584,917.392272949219,0.0,3.0,-0.0077746300958097,10.0,0.0,0.0,906.078063964844,0.0,911.765502929688,0.0,0.0,1296.0,825.555358886719,0.0,0.577350258827209,1.0,776.777709960938,0.0,0.40824830532074,2.0,1.0,12.8791284561157,0.0,0.288675129413605,500.0,1.0,0.0,0.0,7.83915185928345,0.0,0.0,0.109956599771976,1.0,0.5,5.21602916717529
-InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,2.43123912811279,0.697323858737946,3.13606452941895,2.0,4.71444368362427,16.6543369293213,4.64490032196045,0.0,9.35554885864258,3.37407088279724,3.07025861740112,10.1956129074097,10.9791650772095,1747.03002929688,1.94815766811371,10.0808916091919,0.0,24.3234062194824,0.93906831741333,7.43176794052124,0.0,24.3283672332764,0.97047746181488,0.461349844932556,6.13484001159668,34.7670211791992,4.42717266082764,34.6530113220215,0.5,2.44903612136841,1.81525766849518,18.3402652740479,1.5067173242569,0.0,0.0,0.16666667163372,35.4274826049805,6.85714292526245,1.0,0.0,0.415267020463943,0.311660498380661,0.0,43.3699989318848,-0.191579267382622,2.4996120929718,3.75308632850647,1.0,0.0566780343651772,1.44224953651428,0.0,2.0,-0.150567620992661,9.47784423828125,1404.57263183594,0.55313503742218,5.0,0.108615897595882,3.0,0.0,0.0,1662.79724121094,0.0,2193.90478515625,0.574761152267456,0.0,1112.0,1998.67712402344,1.19974839687347,4.51125478744507,1.0,1837.05407714844,1.58842551708221,6.90394163131714,5.0,0.0,14.025710105896,0.0,8.90266704559326,413.0,0.0,0.458260327577591,0.16666667163372,7.71570062637329,0.0,0.636521816253662,2.77576041221619,2.0,0.70710676908493,7.16413450241089
-InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,0.142857149243355,0.0422228537499905,0.883155941963196,3.0,3.49682211875916,19.8635959625244,3.235999584198,4.0,3.43569183349609,0.870188176631927,2.00204133987427,12.7910432815552,2.03771543502808,1602.07995605469,1.24787724018097,11.8921804428101,0.0,34.963996887207,0.628140270709991,8.64403343200684,0.0,32.4023704528809,0.96159416437149,0.361430644989014,6.19739151000977,49.2327117919922,4.8188362121582,45.8591232299805,0.5,3.2749879360199,0.572224676609039,23.2806129455566,2.24048924446106,0.0,0.0,0.0134987309575081,39.268424987793,11.2534627914429,1.0,0.0,0.888810396194458,0.0553561411798,0.608220219612122,57.6500015258789,-0.519438922405243,2.59413981437683,8.09951305389404,3.0,0.0494445040822029,8.97106170654297,3.0,8.0,0.0263792183250189,14.4580173492432,1268.95690917969,0.599679350852966,4.0,0.0218576788902283,3.0,0.0,0.0,1413.791015625,7.0,1821.85241699219,0.0,0.0,2356.0,1778.56481933594,0.16666667163372,4.1889476776123,3.0,1533.22863769531,0.218443363904953,4.94328117370605,1.0,0.0,14.9542226791382,0.0,5.85124635696411,754.0,0.0,0.0,0.0,8.43760871887207,0.0,0.0492943525314331,0.878164649009705,1.0,0.825481832027435,5.73746776580811
-InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.0714285746216774,0.0666891485452652,1.94524192810059,1.0,3.94491815567017,20.0267333984375,1.77243030071259,5.0,5.50270652770996,2.07078218460083,2.69532346725464,12.7623872756958,2.2487781047821,1147.11999511719,1.61581027507782,11.806921005249,0.0,46.9272727966309,0.833499372005463,8.6237850189209,0.0,42.0036354064941,0.932336449623108,0.437546759843826,7.60611152648926,56.650691986084,5.2673864364624,60.8938331604004,0.5,3.36389565467834,0.854319393634796,23.2806129455566,2.05769515037537,1.0,0.0,0.0361295826733112,70.6746368408203,10.6837606430054,1.0,2.38110160827637,0.927502512931824,0.120112083852291,0.090909093618393,,-0.677612900733948,2.52571153640747,6.77953815460205,3.0,0.595542311668396,3.80727863311768,0.0,6.0,-0.673881828784943,9.51453399658203,1806.12231445312,0.428855359554291,2.0,0.336980193853378,0.0,0.0,1.0,2075.74853515625,5.0,2872.88916015625,0.0,0.0,1958.0,2935.6591796875,0.151374712586403,4.28867101669312,2.0,2834.44995117188,0.254045605659485,7.63889122009277,2.0,0.0,15.4249572753906,1.0,10.0953178405762,594.0,1.0,0.0,1.42381393909454,8.62839984893799,0.0,0.0422115363180637,1.43145215511322,3.0,1.35477125644684,6.10556173324585
-InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,0.325904011726379,0.0766307339072227,1.95552241802216,0.0,3.98130059242249,19.3196258544922,1.47186672687531,2.0,5.50270652770996,2.08239483833313,2.70116305351257,12.2623872756958,4.031494140625,1466.11999511719,1.64937102794647,11.4264936447144,0.0,38.5745086669922,0.816033720970154,8.52371883392334,0.0,39.3842658996582,0.930810153484344,0.393464684486389,7.23944282531738,51.8659400939941,5.13594055175781,56.3227310180664,0.461538463830948,3.26269459724426,0.838079810142517,22.2908096313477,1.85989797115326,1.0,0.0,0.0323152802884579,61.3842811584473,9.97229957580566,0.857142865657806,3.63872194290161,0.958904266357422,0.114717841148376,0.090909093618393,,-0.79074764251709,2.52571153640747,6.26086950302124,1.0,0.756403386592865,3.96540641784668,0.0,5.0,-0.682878851890564,6.484206199646,1742.07409667969,0.428855359554291,2.0,0.253541797399521,0.0,0.0,0.0,2007.33544921875,4.0,2789.96411132812,0.0,0.0,1753.0,2829.662109375,0.151374712586403,4.35770654678345,2.0,2677.94946289062,0.254045605659485,7.58908128738403,3.0,0.0,14.7140941619873,2.0,9.99205493927002,542.0,3.0,0.0,1.42381393909454,8.19360637664795,0.0,0.0486111119389534,1.44807934761047,3.0,1.35477125644684,5.99102210998535
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,0.0,0.0697323083877563,0.819384932518005,2.0,2.24942445755005,9.8031187057495,0.0,1.0,2.38110160827637,0.943503081798553,1.58639764785767,6.91501474380493,0.0,659.02001953125,1.0926661491394,5.54160308837891,0.0,14.7199764251709,0.547699630260468,4.65166854858398,0.0,15.498556137085,0.715348660945892,0.304065406322479,3.89639210700989,19.6647415161133,3.22507834434509,19.8585433959961,0.5,1.9576632976532,0.227670907974243,10.5155553817749,1.31503546237946,0.0,0.0,0.0,15.664740562439,5.18559551239014,1.0,0.0,0.0859493538737297,0.0448895953595638,0.0,38.0499992370605,-0.0323376543819904,0.469416111707687,2.53439998626709,0.0,-0.0379227101802826,11.5796747207642,0.0,8.0,0.033585824072361,11.696270942688,878.76318359375,0.136082768440247,2.0,-0.00319017819128931,0.0,0.0,0.0,997.880737304688,7.0,1307.78039550781,0.0,0.0,303.0,1254.86938476562,0.151374712586403,1.38068211078644,0.0,893.270324707031,0.251375645399094,2.42886900901794,0.0,1.0,8.03301525115967,0.0,3.37284302711487,181.0,1.0,0.0,0.0,4.83316898345947,0.0,0.0518340393900871,0.559204041957855,0.0,0.0,3.24216079711914
-InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,0.0,0.138195022940636,2.31763672828674,2.0,4.49364709854126,17.3196258544922,2.32601118087769,3.0,6.63197565078735,3.09368753433228,3.27712106704712,11.3591918945312,1.54308187961578,1384.05004882812,2.46219682693481,11.1511268615723,0.0,29.640588760376,1.35810506343842,8.50010204315186,0.0,28.5760021209717,0.480845600366592,0.859463512897491,6.98111391067505,45.2480430603027,6.01499891281128,44.3176345825195,0.454545468091965,3.6217052936554,0.905696094036102,18.7810649871826,2.75215911865234,0.0,0.0,0.0134987309575081,43.0372848510742,7.70914125442505,0.833333313465118,0.0,0.490348100662231,0.15186819434166,0.0,,-0.250023633241653,2.59698700904846,4.41145849227905,0.0,-0.0114829326048493,13.6788625717163,3.0,10.0,-0.0509561449289322,20.3938236236572,1554.7275390625,0.726230323314667,3.0,0.158872187137604,0.0,0.0,0.0,1845.10021972656,9.0,2608.62280273438,0.0,1.0,1293.0,2713.142578125,0.240950956940651,4.52014017105103,0.0,2445.97290039062,0.323965907096863,6.60102605819702,1.0,0.0,13.2544221878052,0.0,9.81948852539062,436.0,0.0,0.0,0.0,7.80398797988892,0.0,0.0971205905079842,1.70571434497833,1.0,0.0,6.26265668869019
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,0.0,0.0795264393091202,1.30554282665253,1.0,3.21019530296326,17.9054126739502,1.40093696117401,6.0,4.7000994682312,1.46037209033966,2.08590865135193,11.2185640335083,1.05623698234558,744.090026855469,1.3685896396637,10.9847717285156,0.0,39.6767501831055,0.679407715797424,7.87338829040527,0.0,31.2985782623291,0.78461104631424,0.347134828567505,6.20285034179688,50.2506294250488,4.93690824508667,51.5329284667969,0.5,3.40746545791626,0.66884708404541,20.3136005401611,2.16802096366882,0.0,0.0,0.0134987309575081,48.326343536377,8.58950614929199,1.0,0.0,0.622854709625244,0.100262925028801,0.25,52.5999984741211,-0.285691052675247,2.75293874740601,5.49702548980713,0.0,-0.046412356197834,5.48673915863037,3.0,11.0,0.0102788805961609,14.3522424697876,1229.35681152344,0.754987955093384,3.0,0.0681882053613663,0.0,1.0,1.0,1423.57836914062,6.0,1953.25732421875,0.0,0.0,1442.0,1988.42944335938,0.136082768440247,4.60834836959839,2.0,1695.23815917969,0.285683363676071,6.10168695449829,0.0,0.0,13.0192022323608,0.0,8.04668807983398,467.0,0.0,0.0,0.5,7.05687046051025,0.0,0.0481125228106976,1.14801645278931,2.0,0.81649661064148,4.97187566757202
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,0.0,0.0614824593067169,0.980071365833282,1.0,2.13063788414001,10.7151784896851,0.0,4.0,3.87917613983154,1.25393283367157,1.20427596569061,6.50290775299072,0.0,142.070007324219,0.772702872753143,6.1345329284668,0.0,39.8216552734375,0.340672612190247,4.30905485153198,0.0,21.5159511566162,0.911290049552917,0.111640796065331,2.90312910079956,34.1896324157715,2.36031723022461,43.8817253112793,0.5,1.38072717189789,0.564293265342712,12.0714282989502,0.611921787261963,1.0,0.0,0.0,32.6141510009766,5.18559551239014,1.0,0.0,0.544802665710449,0.112873218953609,0.0,,-0.255913019180298,1.28202176094055,3.59183669090271,3.0,-0.126059740781784,0.25,0.0,3.0,0.185315892100334,4.59175682067871,792.083740234375,0.284517794847488,1.0,-0.128822922706604,0.0,0.0,3.0,885.427856445312,1.0,1158.06457519531,0.0,0.0,318.0,1056.5751953125,0.0555555559694767,2.33358860015869,1.0,679.586242675781,0.205950379371643,2.55570721626282,1.0,0.0,8.89706134796143,0.0,3.85326457023621,168.0,0.0,0.0,0.5,4.49948740005493,0.0,0.0161374304443598,1.00232315063477,1.0,0.666666686534882,3.4028058052063
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,0.0,0.0584451928734779,0.649395048618317,1.0,1.4760023355484,9.30096530914307,0.0,0.0,6.08364343643188,0.56864470243454,0.822777032852173,5.57458591461182,0.0,268.059997558594,0.387654721736908,4.98060655593872,0.0,16.6468143463135,0.139851212501526,4.42106199264526,0.0,14.3246440887451,0.865849673748016,0.0297298952937126,2.81999206542969,21.4274806976318,1.81742203235626,24.3035507202148,0.5,0.87671047449112,0.335568726062775,10.0833330154419,0.242502436041832,4.0,0.0,0.0,15.3159589767456,3.80622839927673,1.0,0.0,0.63394683599472,0.0604817979037762,0.0,,-0.168417930603027,0.992387473583221,1.85950410366058,1.0,-0.218943372368813,0.0,0.0,2.0,0.0723711773753166,2.00685381889343,472.321624755859,0.42198634147644,1.0,-0.0212198682129383,2.0,0.0,0.0,540.219787597656,0.0,734.853393554688,0.078567422926426,0.0,188.0,612.085998535156,0.281063169240952,2.75469398498535,1.0,359.198211669922,0.449220955371857,3.75595569610596,3.0,0.0,5.96715831756592,0.0,4.68645620346069,109.0,0.0,0.0294627826660872,2.35033822059631,3.1958475112915,0.0,0.055390790104866,0.61109459400177,1.0,1.70639371871948,2.30967831611633
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.0,0.0299263969063759,0.38775846362114,0.0,1.19119846820831,7.56047773361206,0.0,2.0,2.38110160827637,0.304398387670517,0.691772222518921,4.71521425247192,0.0,199.029998779297,0.355156183242798,4.16961240768433,0.0,11.9089260101318,0.104194834828377,3.03412985801697,0.0,10.8303689956665,0.804683804512024,0.0317815840244293,2.33534574508667,14.7710237503052,1.34171581268311,13.8269233703613,0.400000005960464,0.565641164779663,0.20114566385746,8.10000038146973,0.240562617778778,1.0,0.0,0.0,10.6014852523804,3.40828394889832,0.666666686534882,0.0,0.215010762214661,0.0372324176132679,0.0,63.3199996948242,-0.104750737547874,0.705118358135223,1.99111115932465,1.0,0.0243179220706224,3.96540641784668,0.0,5.0,-0.0614637583494186,5.55315780639648,449.891967773438,0.232307806611061,0.0,0.034843273460865,0.0,0.0,0.0,493.364807128906,4.0,616.551086425781,0.0,0.0,114.0,511.944854736328,0.0833333358168602,1.49826681613922,0.0,256.833312988281,0.131445854902267,2.17455840110779,1.0,1.0,5.24221324920654,0.0,2.13370633125305,76.0,0.0,0.0,0.5,2.79375624656677,0.0,0.0277777779847383,0.373803436756134,1.0,0.0,1.89240300655365
-InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,0.0,0.161929473280907,1.68843078613281,4.0,3.48698663711548,18.0685501098633,1.86821699142456,4.0,4.13085174560547,2.19697690010071,2.42873668670654,11.1460838317871,0.977589190006256,1129.09997558594,1.75879836082458,11.1552791595459,0.0,32.6839714050293,1.10155487060547,7.28762435913086,0.0,29.7901458740234,0.817428529262543,0.591061413288116,5.72664833068848,44.4582748413086,5.14957237243652,46.3630905151367,0.444444447755814,4.06251955032349,0.792937934398651,20.3136005401611,2.37953448295593,0.0,0.0,0.0134987309575081,54.2169647216797,8.13148307800293,0.800000011920929,0.0,0.4652219414711,0.114049226045609,0.0,71.5199966430664,-0.204799607396126,2.93109703063965,5.25,0.0,0.0224138014018536,6.14874696731567,3.0,5.0,0.0936954021453857,12.1425800323486,1241.14343261719,0.851455628871918,4.0,-0.0350714512169361,3.0,2.0,0.0,1482.58923339844,2.0,1981.23522949219,0.0,1.0,1212.0,2254.93408203125,0.206930264830589,4.66341161727905,0.0,2305.02514648438,0.309608340263367,6.3134708404541,0.0,0.0,12.8761119842529,0.0,10.0939531326294,344.0,0.0,0.0,1.44224953651428,7.43707180023193,0.0,0.131026595830917,1.214390873909,4.0,0.0,5.76447439193726
-InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,0.0,0.0507496558129787,1.10239863395691,1.0,2.09870171546936,11.5854215621948,0.0,5.0,6.53404712677002,1.18374264240265,1.11214649677277,6.93042802810669,0.0,190.080001831055,0.595783889293671,6.52161312103271,0.0,34.9709358215332,0.308638602495193,5.08916997909546,0.0,21.312183380127,0.922160387039185,0.103565268218517,3.26132869720459,33.5544319152832,2.39483785629272,46.314998626709,0.5,1.51464402675629,0.508093118667603,13.0666666030884,0.787346482276917,1.0,0.0,0.0,34.1774024963379,5.36507940292358,1.0,0.0,0.615800738334656,0.131667032837868,0.0,,-0.265105962753296,1.38796746730804,3.22560000419617,3.0,-0.140970304608345,0.0,1.0,3.0,0.109528243541718,2.14426136016846,768.039245605469,0.454530030488968,1.0,-0.0290017742663622,0.0,0.0,2.0,872.111694335938,0.0,1177.1787109375,0.0,0.0,372.0,1144.91320800781,0.0453609228134155,3.08845400810242,1.0,740.218811035156,0.213518694043159,3.92510628700256,1.0,1.0,8.64113235473633,0.0,5.56965589523315,181.0,0.0,0.0,0.5,4.332848072052,0.0,0.0139754246920347,1.02563977241516,1.0,0.666666686534882,3.18774819374084
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.0475345477461815,0.259733587503433,0.0,1.12198138237,5.98312759399414,0.0,2.0,0.333333343267441,0.316126346588135,0.588768482208252,3.78769373893738,0.0,140.020004272461,0.440440118312836,3.3650438785553,,16.0727424621582,0.095069095492363,2.30453038215637,,10.1179227828979,0.606096148490906,0.0,1.4267463684082,14.2358455657959,1.30473780632019,11.2358455657959,0.400000005960464,0.333333343267441,0.285207271575928,6.125,0.0,,,0.0,4.11792278289795,2.51999998092651,0.666666686534882,0.0,0.0410009883344173,0.0,0.0,26.0200004577637,-0.0123502882197499,0.577350258827209,1.79999995231628,0.0,-0.00201437715440989,3.30192732810974,,6.0,-0.0010634494246915,5.65685415267944,411.37646484375,0.0,0.0,-0.0180799681693316,0.0,,,436.046875,4.0,513.993774414062,0.0,,62.0,341.955291748047,0.0833333358168602,0.81649661064148,,91.2741775512695,0.16666667163372,0.760079681873322,0.0,1.0,5.0206446647644,,1.13807117938995,58.0,0.0,0.0,0.0,2.67698907852173,,0.0277777779847383,0.329329013824463,,0.0,1.98798704147339
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,0.0,6.42857122421265,5.154700756073,0.0,0.0,1.0,0.0,0.0,2.64273452758789,0.0,5.03999996185303,0.0,2.48803377151489,0.0,448.554656982422,0.0,1.33333337306976,0.0,43.2636795043945,0.63480269908905,0.0,0.0,265.541015625,0.0,446.554656982422,0.333333343267441,0.0,3.21428561210632,6.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.5,0.0,0.0143147800117731,10.3316326141357,0.0,0.0,-0.00477159349247813,0.666666686534882,3.0,2.0,-0.00715739000588655,0.0,0.0,0.0,0.00477159349247813,0.0,1556.37353515625,0.333333343267441,0.0,0.0,0.0,0.0,0.0,1504.93591308594,0.0,1472.36682128906,0.0,0.0,29.0,745.617614746094,0.0,1.33333337306976,0.0,0.0,0.0,0.0,2.0,0.0,11.1418514251709,0.0,0.0,24.0,0.0,0.0,0.0,5.32092571258545,0.0,0.0,16.2994041442871,0.0,0.0,8.96403408050537
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,0.16666667163372,0.216861382126808,1.29663181304932,1.0,2.53556561470032,10.8889055252075,2.58189058303833,1.0,1.65096366405487,1.30037224292755,1.56783843040466,7.1816873550415,1.94416129589081,690.030029296875,0.912188827991486,6.41732883453369,0.0,17.3234062194824,0.44832056760788,5.11124563217163,0.0,17.6604595184326,0.851412236690521,0.229254543781281,3.92504262924194,22.7670211791992,2.65130281448364,23.2093982696533,0.444444447755814,1.47336196899414,0.613547742366791,11.484375,0.93675309419632,0.0,0.0,0.0589255653321743,19.6567363739014,4.47258996963501,0.800000011920929,0.0,0.46637150645256,0.141058772802353,0.333333343267441,,-0.228901341557503,1.19065701961517,2.24000000953674,1.0,-0.0797488838434219,5.69588470458984,0.0,5.0,0.128975421190262,5.84420585632324,765.213562011719,0.395695686340332,3.0,-0.0559870675206184,1.0,0.0,0.0,896.080688476562,5.0,1097.31420898438,0.185892507433891,0.0,378.0,1037.65637207031,0.692402184009552,2.58098244667053,2.0,805.167236328125,0.92249447107315,3.88031935691833,1.0,0.0,8.89595317840576,0.0,4.85832357406616,211.0,0.0,0.0883883461356163,0.0,5.08189058303833,0.0,0.194558545947075,1.10687875747681,1.0,0.81649661064148,3.72301459312439
-InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,0.650697648525238,0.267828583717346,6.37066555023193,1.0,7.00558853149414,23.9113311767578,2.06384205818176,3.0,25.2554893493652,9.1393928527832,5.48943710327148,14.7725210189819,8.43919086456299,2372.10009765625,4.17581415176392,15.2437801361084,0.0,38.9157295227051,2.8578634262085,13.5286750793457,0.0,38.321475982666,0.835121393203735,1.92368590831757,12.2058353424072,64.6975860595703,9.7955389022827,88.2319030761719,0.454545468091965,7.41565561294556,1.87493407726288,25.1036739349365,5.416428565979,5.0,0.0,0.096824586391449,98.5991744995117,8.29369831085205,0.833333313465118,0.0,0.846275269985199,0.637144446372986,0.0,181.619995117188,-0.1579450070858,3.92550897598267,3.37035131454468,1.0,-0.084120087325573,2.40685200691223,0.0,8.0,-0.253435164690018,12.9168510437012,2743.00634765625,1.96559751033783,1.0,-0.0936982557177544,2.0,0.0,0.0,3484.29223632812,3.0,5654.87744140625,0.0,1.0,2350.0,6900.216796875,0.171475127339363,10.2653741836548,0.0,6625.544921875,0.660680532455444,18.6380615234375,8.0,1.0,17.6565856933594,0.0,30.5482654571533,582.0,0.0,0.0,5.04098844528198,9.9702548980713,0.0,0.0923945754766464,4.17410087585449,3.0,0.0,8.96185398101807
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,0.0,0.0,0.079056940972805,1.0,0.803438544273376,4.99156379699707,1.0,0.0,0.0,0.0,0.370425850152969,2.77005553245544,0.0,114.040000915527,0.0,2.18252205848694,0.0,13.9738206863403,0.0,0.866025388240814,0.0,12.6378469467163,,0.0,0.577350258827209,9.23433876037598,0.0,5.24302339553833,0.5,0.0,0.111803397536278,6.0,0.0,1.0,0.0,0.0,2.66418385505676,3.20000004768372,1.0,0.0,0.383322209119797,0.0,0.0,70.0,-0.331193804740906,0.40824830532074,5.33333349227905,0.0,0.191814437508583,0.0,0.0,0.0,-0.0394734553992748,0.0,74.9427642822266,0.0,2.0,-0.0128082726150751,0.0,0.0,0.0,65.1851119995117,0.0,53.243824005127,0.0,0.0,32.0,34.7199935913086,0.0,0.288675129413605,1.0,18.3927516937256,0.0,0.288675129413605,0.0,0.0,4.47081708908081,0.0,0.0,31.0,0.0,0.0,0.5,2.8913471698761,0.0,0.0,0.079056940972805,1.0,1.0,1.5194103717804
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,0.451168537139893,0.0,0.871702790260315,5.0,2.30688452720642,9.39734077453613,4.58965730667114,0.0,0.0,1.02500665187836,1.6610734462738,5.75674867630005,0.825481832027435,768.030029296875,1.05626559257507,4.10338878631592,0.0,19.2622108459473,0.499101728200912,2.86768674850464,0.0,15.1702184677124,0.658535718917847,0.193649172782898,2.14599895477295,19.2254848480225,1.26007962226868,17.8344020843506,0.428571432828903,0.477670907974243,0.223606795072556,12.0,0.16666667163372,0.0,0.0,0.0,17.5020313262939,7.63888883590698,0.75,0.0,0.208221346139908,0.0559016987681389,0.0,45.6100006103516,-0.177008062601089,0.402368932962418,5.32544374465942,0.0,0.14406281709671,3.58146524429321,0.0,0.0,-0.0693128257989883,2.12570738792419,721.189575195312,0.117851130664349,6.0,-0.00612780265510082,2.0,0.0,0.0,736.148559570312,0.0,808.208618164062,0.0,1.0,220.0,810.279907226562,0.0,1.02022004127502,0.0,697.434143066406,0.0,1.44280898571014,1.0,0.0,9.11574077606201,0.0,1.65829122066498,116.0,0.0,0.0,0.0,5.65990447998047,1.0,0.0,0.577858865261078,1.0,0.0,3.90123462677002
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,1.88988161087036,0.0383675172924995,2.66484522819519,0.0,3.16128253936768,18.1103668212891,1.60000002384186,4.0,6.35979080200195,2.92824816703796,2.42342233657837,10.3738040924072,7.77664518356323,1015.09997558594,1.3601850271225,10.9928312301636,0.0,31.6839733123779,0.729861319065094,7.02354145050049,0.0,27.7901458740234,0.832382380962372,0.331843882799149,5.75495624542236,45.7906455993652,4.68422794342041,46.8645324707031,0.5,3.88191843032837,1.06794381141663,21.043478012085,1.59969186782837,0.0,0.0,0.0134987309575081,55.2169647216797,7.92000007629395,1.0,0.0,0.463155657052994,0.253803461790085,0.0,71.5199966430664,-0.196247428655624,3.33808398246765,4.9886622428894,0.0,0.00787213258445263,0.5,3.0,5.0,0.0899641513824463,5.60793161392212,1227.88500976562,1.05515933036804,5.0,-0.0273882932960987,2.0,2.0,0.0,1451.73327636719,2.0,2089.86694335938,0.0,1.0,1042.0,2355.82861328125,0.0555555559694767,5.45274448394775,0.0,2339.4501953125,0.124002821743488,7.7232494354248,0.0,0.0,12.9179286956787,0.0,11.4156951904297,275.0,0.0,0.0,1.44224953651428,6.69856309890747,0.0,0.020833333954215,1.78220582008362,4.0,0.0,5.46984958648682
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,0.095069095492363,3.64608716964722,0.0,3.8926100730896,14.0436058044434,0.0,4.0,3.34162521362305,4.33341360092163,2.88878059387207,8.8760290145874,0.0,499.049987792969,1.95020616054535,8.93171310424805,0.0,57.5637664794922,1.02205514907837,6.13676261901855,0.0,29.7586860656738,0.674894511699677,0.878574252128601,5.08907318115234,65.800422668457,4.08747339248657,47.5173721313477,0.5,2.3177433013916,2.48497605323792,15.3900003433228,1.95164883136749,0.0,0.0,0.420848786830902,55.3243217468262,6.18549346923828,1.0,0.0,0.181655734777451,0.326477825641632,0.0,0.0,-0.0869998782873154,2.37293410301208,3.98615908622742,0.0,-0.0154476864263415,8.69190216064453,0.0,10.0,0.012772997841239,15.6241292953491,1673.93530273438,0.38490018248558,1.0,0.0449863858520985,0.0,0.0,5.0,1946.03723144531,8.0,2693.67822265625,0.0,0.0,678.0,2666.55395507812,0.16666667163372,3.20785856246948,0.0,2458.00244140625,0.262891709804535,5.42788887023926,0.0,0.0,13.3656196594238,0.0,7.53105354309082,290.0,0.0,0.0,0.0,7.34349346160889,0.0,0.0555555559694767,2.37673115730286,0.0,0.0,7.31953859329224
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.5,0.0994400382041931,2.54656839370728,0.0,3.21429538726807,11.9222850799561,1.34275674819946,2.0,3.14734530448914,2.71830129623413,2.48804807662964,7.43235731124878,2.87443280220032,601.059997558594,1.39613258838654,7.53001356124878,0.0,25.1711368560791,0.823575437068939,5.61856079101562,0.0,27.1703758239746,0.792617559432983,0.45406386256218,5.48128986358643,36.074161529541,3.3772406578064,41.2214813232422,0.428571432828903,2.36492729187012,0.855325043201447,12.4567470550537,1.37829053401947,0.0,0.0,0.0323152802884579,37.2580032348633,4.34911251068115,0.75,0.0,0.341001242399216,0.233161211013794,0.0,,-0.259424895048141,1.97523474693298,2.20415234565735,1.0,0.276938706636429,3.96540641784668,0.0,5.0,-0.261385858058929,6.01872634887695,1261.48596191406,0.530697226524353,2.0,0.0714824572205544,1.0,0.0,0.0,1496.51354980469,4.0,2227.17749023438,0.0,1.0,382.0,2239.96362304688,0.122617043554783,3.58151912689209,0.0,1770.99816894531,0.303125232458115,7.44410753250122,1.0,0.0,9.42581939697266,0.0,9.46625232696533,179.0,1.0,0.0,0.94494080543518,5.69731140136719,0.0,0.0520142391324043,1.65964698791504,3.0,0.0,4.71716976165771
-InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,1.62865054607391,0.598720610141754,2.40153884887695,1.0,4.76929140090942,18.7338409423828,4.95191383361816,3.0,5.31624794006348,2.70212411880493,3.09532594680786,12.3750476837158,6.24484920501709,2266.03002929688,2.11736416816711,11.7762222290039,0.0,28.3234062194824,0.959482610225677,8.62395191192627,0.0,29.6604595184326,0.636061012744904,0.458404421806335,7.03526210784912,40.0991134643555,5.55336618423462,37.6530113220215,0.466666668653488,3.16624927520752,1.68096351623535,20.7270412445068,2.08709526062012,0.0,0.0,0.16666667163372,36.9851036071777,9.0,0.875,0.0,0.394652277231216,0.193447262048721,0.200000002980232,35.5299987792969,-0.227085039019585,2.38108277320862,5.51770114898682,1.0,0.0654188469052315,13.4274263381958,0.0,12.0,-0.0492792539298534,16.5227203369141,1597.27319335938,0.282117545604706,5.0,-0.0530009195208549,0.0,0.0,0.0,1850.11791992188,9.0,2330.04858398438,0.496193736791611,0.0,1945.0,2140.37939453125,1.1257266998291,3.77821469306946,2.0,1986.35803222656,1.37706232070923,5.5912127494812,2.0,0.0,15.8600549697876,0.0,7.23982620239258,644.0,0.0,0.407229274511337,0.0,9.0121431350708,0.0,0.572006940841675,2.22246408462524,1.0,0.534522473812103,7.73906850814819
-InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,0.0,0.0905647873878479,0.637202382087708,0.0,1.9336199760437,9.96625518798828,0.534522473812103,2.0,2.67269611358643,0.604162633419037,1.29321253299713,6.79202508926392,0.970983564853668,494.049987792969,0.795491576194763,5.89116859436035,0.0,16.6289024353027,0.39181986451149,4.77128791809082,0.0,16.99338722229,0.892311334609985,0.223214328289032,3.78574156761169,23.626106262207,2.86263370513916,19.491943359375,0.5,1.83369731903076,0.249712124466896,10.5155553817749,1.34748339653015,1.0,0.0,0.0,15.878604888916,4.67999982833862,1.0,1.5,0.402431428432465,0.020833333954215,0.0,,-0.397355079650879,0.826132595539093,2.53439998626709,0.0,0.360863924026489,3.96540641784668,0.0,6.0,-0.295625060796738,5.61932992935181,733.778747558594,0.0833333358168602,0.0,0.218632310628891,0.0,0.0,0.0,842.078369140625,4.0,1135.83813476562,0.096225045621395,0.0,314.0,912.434448242188,0.287457466125488,1.70845210552216,1.0,655.700012207031,0.397697448730469,2.593590259552,1.0,0.0,7.6894268989563,1.0,3.10000276565552,185.0,2.0,0.0360843911767006,0.0,4.22248554229736,0.0,0.0855818763375282,0.483388423919678,0.0,0.5,2.85259318351746
-InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,0.200000002980232,0.0942388847470284,2.12365484237671,0.0,3.91054916381836,17.0351696014404,0.764521598815918,2.0,4.09288930892944,2.04141855239868,2.6632125377655,10.8136987686157,2.71335864067078,1094.10998535156,1.45293772220612,10.3543910980225,0.0,41.7383232116699,0.72405070066452,7.44093608856201,0.0,37.339729309082,0.603503525257111,0.344167679548264,6.60300874710083,50.3307647705078,4.18325662612915,57.7764625549316,0.5,2.72118449211121,0.887907803058624,19.3263893127441,1.4756852388382,1.0,0.0,0.0323152802884579,56.3707275390625,8.39273357391357,1.0,3.63872194290161,0.707091867923737,0.148494318127632,0.0,,-0.598640203475952,2.38962864875793,5.5,0.0,0.618896842002869,3.96540641784668,0.0,6.0,-0.718420326709747,5.2049355506897,1637.87683105469,0.367851138114929,2.0,0.61362761259079,0.0,0.0,1.0,1873.62878417969,4.0,2577.07470703125,0.0,0.0,1268.0,2492.36206054688,0.151374712586403,3.82744979858398,1.0,2231.55932617188,0.289266437292099,7.00676155090332,2.0,0.0,13.5314903259277,2.0,8.21118927001953,446.0,3.0,0.0,0.94494080543518,7.69405603408813,0.0,0.0486111119389534,1.56691825389862,2.0,0.412740916013718,5.84090280532837
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,0.0,0.0263114888221025,0.329024136066437,2.0,1.54028749465942,9.6817979812622,1.53778803348541,2.0,1.31037068367004,0.336629718542099,0.875606000423431,6.23638200759888,0.552604734897614,469.029998779297,0.562857329845428,5.13946437835693,0.0,15.3234071731567,0.239338234066963,3.87827062606812,0.0,14.3283681869507,0.560598909854889,0.0983586758375168,2.6167004108429,18.434928894043,2.04807662963867,17.6567363739014,0.444444447755814,1.20447516441345,0.199535593390465,11.0769233703613,0.514425337314606,1.0,0.0,0.0,12.9925518035889,5.671875,0.800000011920929,0.0,0.326969474554062,0.0138888889923692,0.0,46.5299987792969,-0.202349692583084,0.6910440325737,3.70370364189148,1.0,0.0776524692773819,5.03405094146729,0.0,5.0,-0.00718582887202501,8.10121250152588,577.852966308594,0.117851130664349,2.0,-0.00793563667684793,1.0,0.0,0.0,622.098754882812,4.0,752.699890136719,0.0,0.0,274.0,669.858520507812,0.0833333358168602,1.42846834659576,1.0,463.675109863281,0.131445854902267,1.67441380023956,1.0,0.0,7.48732471466064,0.0,2.04430079460144,172.0,0.0,0.0,0.16666667163372,4.19900417327881,0.0,0.0277777779847383,0.327908039093018,1.0,0.577350258827209,2.68279314041138
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.03999996185303,0.0,3.0,0.0,29.6403045654297,0.0,0.0,0.0,10.4369974136353,0.616935908794403,0.0,0.0,40.1453018188477,0.0,0.0,0.5,0.0,1.4578629732132,5.0,0.0,0.0,0.0,0.275510191917419,0.0,1.0,1.0,0.0,0.222923904657364,0.0,0.0,0.0,-0.173871904611588,2.0,,0.0,0.0624099485576153,0.0,1.0,0.0,0.0,0.0,198.49528503418,0.0,0.0,0.0,0.0,0.0,3.0,189.3271484375,0.0,190.608612060547,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.27964496612549,0.0,0.0,12.0,0.0,0.0,0.0,1.88982236385345,0.0,0.0,0.0,0.0,0.0,2.57142853736877
-InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,0.5,0.0263114888221025,0.559092283248901,0.0,1.80258059501648,12.3449354171753,1.40537643432617,2.0,1.19055080413818,0.601892173290253,0.967251718044281,7.30354881286621,1.65096366405487,489.059997558594,0.630167424678802,7.55258321762085,0.0,22.0005779266357,0.270296722650528,4.85074377059937,0.0,18.9083728790283,0.76752495765686,0.14745432138443,3.08958840370178,31.0507774353027,2.51276445388794,26.3179130554199,0.5,1.39882230758667,0.560337424278259,14.0625,1.07689714431763,1.0,0.0,0.0134987309575081,21.8196353912354,5.55765581130981,1.0,0.0,0.468754917383194,0.080435648560524,0.0,35.8300018310547,-0.378765612840652,2.283522605896,4.42361116409302,0.0,0.24727563560009,3.53277564048767,3.0,5.0,-0.0835680961608887,5.77497339248657,706.29638671875,0.668714940547943,1.0,-0.103376008570194,0.0,0.0,0.0,784.760131835938,4.0,1021.42913818359,0.0,1.0,457.0,933.098510742188,0.0833333358168602,3.39971566200256,0.0,731.449401855469,0.100592233240604,3.26556587219238,1.0,0.0,8.7849349975586,1.0,4.3537712097168,200.0,0.0,0.0,0.0,4.42716836929321,0.0,0.0277777779847383,0.73736035823822,0.0,0.0,3.35431790351868
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.409913837909698,0.0,2.75828766822815,5.0,5.16705656051636,10.1568546295166,4.15736055374146,0.0,0.0,2.76215481758118,3.89250564575195,6.1819806098938,0.0,805.049987792969,2.96262621879578,4.76776695251465,0.0,32.4548568725586,1.43813097476959,3.12132024765015,0.0,32.3120613098145,0.661527037620544,0.740656554698944,2.18566012382507,39.5359992980957,1.45710682868958,30.4156894683838,0.5,0.592830061912537,1.09599328041077,13.0,0.301776707172394,0.0,1.0,0.16778901219368,25.4972801208496,7.40816307067871,1.0,0.0,0.286580353975296,0.0,0.0,86.7099990844727,-0.242748066782951,0.926776707172394,6.12244892120361,0.0,0.2088283598423,2.89720273017883,0.0,0.0,-0.118126168847084,0.0,790.868957519531,0.0,6.0,-0.00190092669799924,2.0,0.0,0.0,822.57568359375,0.0,928.455749511719,0.0,0.0,276.0,893.053466796875,0.0,1.43566012382507,1.0,784.805786132812,0.0,2.17049503326416,0.0,0.0,10.4726762771606,0.0,2.00888347625732,138.0,0.0,0.0,0.0,7.33403301239014,2.0,0.0,1.8405876159668,1.0,0.5,6.33054780960083
-InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,0.0,0.162817075848579,1.69709599018097,2.0,3.23851728439331,12.7507123947144,0.0,3.0,5.67623996734619,1.81945860385895,2.42321848869324,8.60528469085693,0.0,594.059997558594,1.42742276191711,8.35424041748047,0.0,23.2730026245117,0.812174081802368,6.66306924819946,0.0,22.9904937744141,0.868324398994446,0.47149869799614,6.06377601623535,38.5317687988281,4.66369438171387,31.6523418426514,0.5,3.0883526802063,0.55030745267868,13.0050001144409,2.16496467590332,0.0,0.0,0.0119047621265054,31.0123291015625,4.83555555343628,1.0,0.0,0.61980938911438,0.104725830256939,0.5,,-0.47565495967865,1.94868838787079,2.40000009536743,0.0,0.274719446897507,4.87876176834106,2.0,5.0,-0.10408503562212,12.2839937210083,981.357421875,0.247193872928619,2.0,0.0108337011188269,0.0,0.0,0.0,1186.80590820312,3.0,1728.79443359375,0.201184466481209,0.0,555.0,1542.90002441406,0.493120849132538,3.24401473999023,2.0,1354.5654296875,0.789246201515198,5.9260950088501,0.0,0.0,9.32060432434082,0.0,8.07156562805176,246.0,1.0,0.10416666418314,0.0,5.5963716506958,0.0,0.145582914352417,1.15677285194397,0.0,0.0,4.34232664108276
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.646330416202545,0.0,1.08075726032257,0.0,2.13226652145386,8.19867038726807,0.0,0.0,0.0,0.594219148159027,1.02398812770844,4.53782272338867,1.19055080413818,271.059997558594,0.354670852422714,4.11573791503906,0.0,24.4615612030029,0.0,2.608154296875,0.0,24.2630100250244,0.678141891956329,0.0,1.5242737531662,26.8959255218506,0.577350258827209,20.346492767334,0.400000005960464,0.0,0.587174296379089,10.0,0.0,1.0,1.0,0.0612678863108158,15.4393062591553,4.0,0.666666686534882,0.0,0.417277187108994,0.0,0.0,94.0,-0.369916975498199,1.33502495288849,3.70247936248779,1.0,0.349547892808914,0.0,0.0,0.0,-0.282145082950592,0.0,367.042053222656,0.0,1.0,0.11801590025425,0.0,0.0,0.0,374.647430419922,0.0,444.134765625,0.0,0.0,122.0,382.892211914062,0.0,1.94841480255127,1.0,268.755554199219,0.0,2.64946508407593,1.0,0.0,7.10682487487793,1.0,1.86913502216339,70.0,0.0,0.0,0.25,4.25034856796265,1.0,0.0,1.01645171642303,1.0,0.70710676908493,3.18897604942322
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,0.0,0.0817336365580559,1.37565720081329,0.0,3.17750811576843,18.0685501098633,0.0,6.0,6.48384094238281,1.51420867443085,2.01516962051392,11.0912427902222,0.0,472.100006103516,1.30798602104187,11.3438882827759,0.0,40.4512176513672,0.613401293754578,7.9840874671936,0.0,31.2985782623291,0.83555680513382,0.331163734197617,6.15186405181885,51.6930084228516,5.14406204223633,52.8098297119141,0.5,3.12564563751221,0.727733850479126,20.3136005401611,2.19868588447571,1.0,0.0,0.0134987309575081,49.9362373352051,8.13148307800293,1.0,0.0,0.671149611473083,0.116858467459679,0.0,80.6699981689453,-0.316678464412689,3.05568814277649,5.25,1.0,0.0776693597435951,4.52188587188721,3.0,10.0,0.0330509319901466,14.4383792877197,1216.50219726562,0.878584921360016,1.0,-0.3865966796875,0.0,1.0,1.0,1424.49877929688,6.0,1982.07556152344,0.0,0.0,1421.0,2007.41613769531,0.136082768440247,5.11621618270874,1.0,1684.88427734375,0.276854544878006,6.55718564987183,1.0,0.0,12.2593088150024,0.0,9.29257202148438,465.0,0.0,0.0,1.62865054607391,6.53469562530518,0.0,0.0481125228106976,1.24337410926819,3.0,0.730296730995178,4.89344024658203
-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%29,0.0,0.0675251036882401,0.765579283237457,0.0,2.14216327667236,10.6733617782593,1.07576775550842,1.0,3.14734530448914,0.857429087162018,1.42868208885193,7.30886173248291,1.01626551151276,519.030029296875,0.969816863536835,6.14849710464478,,16.9089260101318,0.464180260896683,5.12524175643921,,17.3286457061768,0.699252307415009,0.250395506620407,4.04780149459839,23.5455856323242,3.36411070823669,23.1587371826172,0.5,2.09264492988586,0.255252510309219,11.484375,1.38631558418274,1.0,,0.0,18.9928302764893,5.36507940292358,1.0,0.0,0.27905410528183,0.0410666055977345,0.0,41.8199996948242,-0.258491635322571,0.75809121131897,2.76543211936951,0.0,0.199997544288635,8.73702907562256,0.0,8.0,-0.0879223123192787,11.1401453018188,846.215026855469,0.136082768440247,0.0,0.00060497474623844,0.0,0.0,,968.264526367188,7.0,1294.69812011719,0.0,0.0,362.0,1243.97448730469,0.151374712586403,1.81439781188965,1.0,913.325561523438,0.251375645399094,2.83498930931091,1.0,0.0,8.3441276550293,1.0,3.97108125686646,194.0,0.0,0.0,0.0,4.62404251098633,,0.0518340393900871,0.570337891578674,0.0,0.5,3.08552765846252
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0363696478307247,0.188982233405113,0.0,0.985086858272552,5.11288404464722,0.0,1.0,0.0,0.145478591322899,0.560145676136017,3.3938467502594,0.0,102.01000213623,0.31843826174736,2.74318218231201,,14.7127532958984,0.0727392956614494,1.89384686946869,,8.95173740386963,0.436286270618439,0.0,1.30671286582947,11.9034748077393,0.901047587394714,8.90347480773926,0.25,0.20412415266037,0.188982233405113,5.14285707473755,0.0,,,0.0,2.95173740386963,2.34375,0.333333343267441,0.0,0.0253398139029741,0.0,0.0,0.0,-0.00822960771620274,0.288675129413605,1.5,0.0,-0.0041178073734045,6.08364343643188,,6.0,-0.000310150673612952,3.04182171821594,338.915740966797,0.0,0.0,-1.23409672596608e-05,0.0,,,351.276214599609,5.0,386.591156005859,0.0,,42.0,229.686569213867,0.102062076330185,0.40824830532074,,38.188850402832,0.102062076330185,0.433012694120407,0.0,0.0,4.5206446647644,,0.40824830532074,45.0,,0.0,0.0,2.4776303768158,,0.0320750139653683,0.218217894434929,,0.0,1.73200392723083
-InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,0.520020961761475,0.94347369670868,11.4271841049194,11.0,10.211859703064,19.3969764709473,7.54717350006104,0.0,7.27739477157593,16.3264007568359,8.7630443572998,12.7536916732788,6.02293872833252,4198.02978515625,7.03657674789429,12.7133007049561,0.0,29.3234062194824,5.27171230316162,10.8875417709351,0.0,30.9962768554688,0.866847097873688,4.11148309707642,9.24518871307373,49.1028366088867,7.76904773712158,54.328369140625,0.5,5.68195104598999,2.44885730743408,20.2800006866455,4.49253940582275,2.0,0.0,0.235702261328697,49.328369140625,7.35626983642578,1.0,0.0,0.267301738262177,1.02234101295471,0.0,57.5299987792969,-0.116824418306351,2.95213150978088,3.33615493774414,1.0,-0.0112868472933769,13.497633934021,0.0,0.0,-0.00525162275880575,25.3226547241211,2401.64306640625,1.02234101295471,3.0,-0.000274349440587685,12.0,0.0,0.0,2983.21728515625,0.0,4688.267578125,0.0833333358168602,0.0,1772.0,5092.56982421875,0.393634557723999,6.93012809753418,0.0,4363.2294921875,0.976046919822693,11.8592329025269,1.0,0.0,17.6223011016846,0.0,17.4724674224854,603.0,0.0,0.0833333358168602,0.409913837909698,11.6528759002686,0.0,0.393634557723999,6.48212814331055,1.0,0.0,11.2231683731079
-InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,0.200000002980232,0.145061954855919,1.67420542240143,3.0,4.47845315933228,19.2254047393799,2.77119731903076,4.0,3.24218940734863,1.77848434448242,2.99605178833008,13.1177234649658,2.05043816566467,1899.07995605469,1.93850481510162,11.202486038208,0.0,38.8905944824219,1.08461558818817,9.618745803833,0.0,34.6886711120605,0.855323314666748,0.601916432380676,7.59929370880127,48.3285636901855,5.8189582824707,50.1582832336426,0.466666668653488,3.78682804107666,0.675431251525879,21.7027339935303,2.50060105323792,0.0,0.0,0.0,45.8195114135742,10.6837606430054,0.875,0.0,0.705131709575653,0.0734880417585373,0.669432938098907,,-0.448169529438019,1.50066709518433,5.75778532028198,0.0,0.0666452944278717,12.3567848205566,0.0,11.0,0.138980746269226,16.3070964813232,1679.76818847656,0.303155303001404,3.0,-0.152998298406601,1.0,0.0,1.0,1934.95239257812,8.0,2607.95239257812,0.117851130664349,2.0,2067.0,2534.701171875,0.318041384220123,3.73083829879761,3.0,2282.53393554688,0.441747069358826,5.7233247756958,1.0,0.0,15.9787864685059,0.0,7.30600070953369,665.0,1.0,0.0645497217774391,0.0,8.90849208831787,0.0,0.114182732999325,1.32937717437744,1.0,0.908560276031494,6.35760688781738
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.25,0.0,2.579829454422,0.0,2.31156826019287,9.99156379699707,0.0,0.0,0.0,2.66908669471741,1.21872746944427,5.27602100372314,0.666666686534882,229.080001831055,0.538121998310089,5.44885015487671,0.0,43.8865509033203,0.0,3.95977830886841,0.0,26.7360820770264,0.530198156833649,0.0,1.90775752067566,56.8170166015625,0.61237245798111,51.2801818847656,0.400000005960464,0.0,2.16845107078552,12.0,0.0,1.0,1.0,0.447214275598526,41.0520553588867,3.80622839927673,0.666666686534882,0.0,0.704494714736938,0.377528458833694,0.5,65.5699996948242,-0.361801147460938,2.31294894218445,2.77777767181396,0.0,0.00805314723402262,0.0,0.0,0.0,-0.225631818175316,0.0,528.940979003906,0.709305644035339,2.0,0.352173954248428,0.0,0.0,3.0,579.542602539062,0.0,764.9052734375,0.0,0.0,185.0,659.521057128906,0.0,4.10631465911865,2.0,464.619964599609,0.0,5.50168991088867,0.0,0.0,8.82214546203613,0.0,5.88670253753662,86.0,0.0,0.0,0.333333343267441,4.27369785308838,0.0,0.0,2.17930173873901,1.0,1.63299322128296,4.76484298706055
-InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,0.090909093618393,0.12275443226099,1.13643515110016,3.0,3.08841872215271,15.2422761917114,2.31448364257812,2.0,4.17979383468628,1.28214597702026,2.01892852783203,10.16823387146,1.78482556343079,1344.06994628906,1.29169356822968,8.50371170043945,0.0,24.7633590698242,0.744679570198059,6.93421602249146,0.0,24.8240356445312,0.782184898853302,0.439144015312195,5.66351318359375,34.2592124938965,4.46563529968262,34.4853324890137,0.454545468091965,3.27417540550232,0.34454944729805,17.3553714752197,2.29967975616455,2.0,0.0,0.0,36.3665313720703,8.58501815795898,0.833333313465118,0.94494080543518,0.563475012779236,0.0646115019917488,0.0,,-0.564393401145935,1.10490465164185,4.48753452301025,0.0,0.566846787929535,5.97891187667847,0.0,6.0,-0.520853102207184,9.36579990386963,1243.20520019531,0.247525274753571,2.0,0.440394252538681,2.0,0.0,0.0,1436.88830566406,4.0,1978.05712890625,0.078567422926426,1.0,944.0,1958.98767089844,0.295360922813416,2.64256739616394,1.0,1813.93151855469,0.509192645549774,4.56873512268066,2.0,0.0,12.1523876190186,2.0,6.4831428527832,360.0,1.0,0.0322748608887196,0.16666667163372,6.85977077484131,0.0,0.095616765320301,0.781716525554657,0.0,0.577350258827209,4.55622959136963
-InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,0.0,0.0383675172924995,1.60648703575134,4.0,3.12361669540405,17.7840919494629,1.78549027442932,4.0,3.53277564048767,2.05003142356873,2.28157877922058,10.6284465789795,0.777652323246002,790.109985351562,1.5752956867218,10.2648763656616,0.0,39.3967247009277,0.927684962749481,6.90275955200195,0.0,29.7418823242188,0.818180620670319,0.411104530096054,5.49538612365723,45.4100112915039,4.86656904220581,47.4729919433594,0.444444447755814,3.78215932846069,0.588813781738281,21.043478012085,2.03072142601013,0.0,0.0,0.0134987309575081,56.1204414367676,8.90909099578857,0.800000011920929,0.0,0.516446053981781,0.114049226045609,0.0,71.5199966430664,-0.220529720187187,2.72697305679321,5.5,0.0,-0.0224957801401615,4.84461307525635,3.0,5.0,0.163731664419174,8.86262512207031,1184.12048339844,0.851455628871918,5.0,-0.0129569862037897,1.0,2.0,1.0,1376.68359375,2.0,1908.01538085938,0.0,1.0,1082.0,2167.85717773438,0.0555555559694767,4.56718683242798,0.0,2153.13745117188,0.124002821743488,6.19432258605957,0.0,0.0,12.7255487442017,0.0,9.86476612091064,309.0,0.0,0.0,1.44224953651428,7.01411056518555,0.0,0.020833333954215,1.13761103153229,4.0,0.0,4.92907810211182
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.766309440135956,0.0745281279087067,0.882540822029114,0.0,1.88237142562866,7.72361469268799,2.44948983192444,4.0,3.30192732810974,1.17420744895935,0.982852399349213,4.60906076431274,5.42161178588867,439.010009765625,0.630813658237457,4.380539894104,0.0,10.3599882125854,0.205973982810974,3.42994904518127,0.0,10.1661853790283,0.509430050849915,0.0328614637255669,2.10210156440735,14.3323707580566,1.57683420181274,13.498556137085,0.400000005960464,0.601579308509827,0.516346037387848,8.10000038146973,0.111111111938953,0.0,0.0,0.0,6.33237028121948,2.93877553939819,0.666666686534882,0.0,0.0189050417393446,0.131445854902267,0.0,26.0200004577637,-0.00777870789170265,0.942809045314789,1.75,0.0,-0.00169519090559334,0.333333343267441,0.0,3.0,0.000671955232974142,5.65685415267944,575.280090332031,0.333333343267441,3.0,0.0014538960531354,0.0,0.0,0.0,632.276123046875,2.0,832.702697753906,0.0,0.0,111.0,699.80517578125,0.0555555559694767,2.15380668640137,0.0,288.913543701172,0.222222223877907,2.17273211479187,0.0,1.0,6.73205089569092,0.0,3.37359476089478,80.0,0.0,0.0,0.0,3.44337558746338,0.0,0.020833333954215,1.01162731647491,0.0,0.0,2.79305505752563
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.03999996185303,0.0,3.0,0.0,23.4295959472656,0.0,0.0,0.0,9.06704521179199,0.603134989738464,0.0,0.0,29.8908538818359,0.0,0.0,0.5,0.0,0.647939085960388,5.0,0.0,0.0,0.0,0.0918367356061935,0.0,1.0,1.0,0.0,0.274052321910858,0.0,0.0,0.0,-0.213030725717545,2.0,,0.0,0.0760045647621155,0.0,2.0,0.0,0.0,0.0,117.402870178223,0.0,0.0,0.0,0.0,0.0,2.0,110.674240112305,0.0,113.677749633789,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.52371573448181,0.0,0.0,12.0,0.0,0.0,0.0,1.51185786724091,0.0,0.0,0.0,0.0,0.0,1.57142853736877
-InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,0.0,0.100394360721111,2.47250819206238,0.0,4.08555698394775,15.5791397094727,0.0,5.0,3.5395290851593,3.08598327636719,2.80778479576111,10.6200456619263,0.0,834.049987792969,1.93493592739105,9.52598857879639,0.0,38.9199523925781,1.02913534641266,8.29075717926025,0.0,28.9003086090088,0.672070026397705,0.573522448539734,6.78583812713623,43.4955825805664,5.46850252151489,50.4159812927246,0.444444447755814,3.35092282295227,0.821686208248138,16.84375,2.2491466999054,1.0,0.0,0.0279508493840694,51.8389778137207,7.2664361000061,0.800000011920929,0.5,0.293274015188217,0.213764876127243,0.0,,-0.160541728138924,1.52712869644165,3.44047069549561,2.0,0.104362353682518,14.0052347183228,0.0,10.0,-0.178412735462189,18.0313930511475,1720.2841796875,0.688258171081543,0.0,0.157623410224915,0.0,0.0,2.0,2049.92797851562,11.0,2945.77465820312,0.0,0.0,942.0,3230.16455078125,0.268728733062744,4.19486522674561,0.0,2997.294921875,0.301031023263931,7.2463264465332,0.0,0.0,12.960280418396,0.0,10.7125568389893,333.0,0.0,0.0,0.0,7.36636352539062,0.0,0.0748005658388138,1.76092565059662,0.0,0.0,5.66793870925903
-InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,0.5,0.176137447357178,1.79290997982025,2.0,3.02722191810608,11.7591485977173,2.32680511474609,2.0,1.31037068367004,1.7035984992981,1.79151511192322,7.50483703613281,1.53261888027191,721.039978027344,1.13378620147705,7.3335337638855,0.0,25.6216793060303,0.570277631282806,5.99384927749634,0.0,20.5017585754395,0.647404074668884,0.344573110342026,4.12720775604248,31.2838649749756,3.02738237380981,32.6190643310547,0.5,1.78807926177979,1.33302557468414,12.4567470550537,1.10520613193512,0.0,0.0,0.176776692271233,19.72265625,4.7039999961853,1.0,0.0,0.305003017187119,0.190184742212296,0.0,,-0.0886966586112976,1.78617906570435,2.6514048576355,1.0,-0.0664209350943565,5.51854038238525,0.0,5.0,-0.0134287076070905,7.22055578231812,996.79443359375,0.603553414344788,4.0,0.0121469367295504,0.0,0.0,1.0,1148.994140625,4.0,1594.14123535156,0.0833333358168602,1.0,436.0,1359.8828125,0.392258912324905,3.78752446174622,1.0,913.11376953125,0.603056311607361,4.76312971115112,1.0,0.0,10.1212186813354,0.0,5.45409536361694,214.0,0.0,0.0322748608887196,0.0,5.56661176681519,0.0,0.128325432538986,1.69994032382965,1.0,0.333333343267441,4.99769687652588
-InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,0.0,0.755220532417297,3.90453624725342,5.0,6.15674209594727,18.1624069213867,1.49277532100677,4.0,13.5745048522949,4.88445854187012,4.78015518188477,12.4355611801147,1.60201346874237,2054.07006835938,3.37702131271362,12.3126316070557,0.0,30.9054145812988,2.20120310783386,10.5243587493896,0.0,33.0737266540527,0.806601583957672,1.32801043987274,9.19651889801025,49.426815032959,7.54474592208862,52.0220603942871,0.5,5.85086727142334,1.22196161746979,18.0555553436279,4.29583835601807,1.0,0.0,0.0,52.8895721435547,6.51878690719604,1.0,0.0,0.658609807491302,0.324476182460785,0.0,,-0.23750464618206,2.31368446350098,2.9512140750885,1.0,-0.124323338270187,6.56171941757202,1.0,6.0,-0.154291987419128,23.052490234375,1899.03576660156,0.810043215751648,3.0,0.286051571369171,6.0,0.0,0.0,2385.31518554688,2.0,3531.7734375,0.19245009124279,3.0,1537.0,3513.37939453125,0.747084856033325,5.76719188690186,0.0,3237.10498046875,1.42468857765198,9.28699684143066,2.0,0.0,14.6900577545166,0.0,13.8408708572388,534.0,0.0,0.149071201682091,0.94494080543518,9.27833366394043,0.0,0.483115047216415,2.77030611038208,2.0,0.0,8.09466457366943
-InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,0.333333343267441,0.181379377841949,1.92098355293274,0.0,3.7508020401001,13.2422761917114,4.42956924438477,2.0,2.94168281555176,2.28311467170715,2.5759642124176,9.2708568572998,2.74635624885559,1179.02001953125,1.72290027141571,8.07782554626465,0.0,19.7199764251709,0.924260079860687,7.23502588272095,0.0,22.0247287750244,0.861065924167633,0.5450399518013,5.8915319442749,30.3294811248779,4.67290782928467,29.9971122741699,0.5,2.86039996147156,0.534113764762878,13.9591836929321,2.04972124099731,0.0,0.0,0.0,26.3294811248779,6.18549346923828,1.0,0.0,0.121351160109043,0.166297644376755,0.0,,-0.0363325290381908,0.990399062633514,2.88000011444092,0.0,-0.0586581453680992,14.4383573532104,0.0,12.0,0.0335275791585445,14.3306255340576,1412.80847167969,0.40432870388031,0.0,0.00127324962522835,1.0,0.0,0.0,1666.41394042969,10.0,2350.83618164062,0.078567422926426,2.0,688.0,2253.35498046875,0.451980829238892,2.97240233421326,0.0,1887.90637207031,0.532351434230804,4.86047220230103,1.0,0.0,11.3226308822632,0.0,6.7983341217041,314.0,0.0,0.0333333350718021,0.0,6.55828380584717,0.0,0.164150029420853,1.39080572128296,0.0,0.0,4.87072896957397
-InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,0.0,0.0383675172924995,0.55855268239975,2.0,1.74266445636749,11.4222850799561,1.3731781244278,4.0,5.08567523956299,0.594223082065582,1.00013327598572,7.05774927139282,0.831968307495117,519.049987792969,0.605089843273163,6.16468095779419,0.0,18.8723449707031,0.284876465797424,4.96196317672729,0.0,16.9925518035889,0.807293593883514,0.115623779594898,3.26786708831787,23.7632961273193,2.48081135749817,26.5340423583984,0.444444447755814,1.48509001731873,0.310001134872437,13.0666666030884,0.747427940368652,3.0,0.0,0.0,20.0953884124756,5.91499996185303,0.800000011920929,0.0,0.463748753070831,0.0427564010024071,0.0,86.9899978637695,-0.204763993620872,1.06622350215912,3.5,1.0,0.0160555709153414,1.96925938129425,0.0,5.0,0.0289557874202728,7.43653535842896,671.811584472656,0.3900166451931,2.0,-0.219823092222214,1.0,0.0,0.0,746.199829101562,2.0,965.649047851562,0.0,0.0,384.0,932.915832519531,0.0555555559694767,2.64976906776428,1.0,672.465637207031,0.198741674423218,3.2784628868103,1.0,0.0,8.22705173492432,0.0,4.57675981521606,202.0,0.0,0.0,1.43247032165527,4.47955131530762,0.0,0.020833333954215,0.530334234237671,1.0,0.961124539375305,2.99902367591858
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.25,0.0237628296017647,1.89544641971588,0.0,4.15885210037231,12.1817979812622,1.46059346199036,2.0,0.333333343267441,1.34018862247467,1.84313929080963,7.50414896011353,0.755928933620453,436.079986572266,1.06243455410004,6.74671363830566,1.0,32.0105018615723,0.536446928977966,5.32280158996582,0.0,31.4600963592529,0.906171441078186,0.349500179290771,3.29462146759033,39.1643333435059,2.34263110160828,34.4845085144043,0.444444447755814,1.48297488689423,1.09271574020386,14.0625,0.919575989246368,0.0,1.0,0.111803397536278,26.6522636413574,6.07438039779663,0.800000011920929,0.0,0.471293717622757,0.0124225998297334,1.5,103.730003356934,-0.375673890113831,1.63090085983276,4.07679986953735,0.0,0.346277505159378,3.30192732810974,0.0,6.0,-0.249108284711838,5.65685415267944,693.707824707031,0.16666667163372,0.0,0.012201658450067,0.0,1.0,0.0,775.851684570312,4.0,1011.31475830078,0.0,0.0,473.0,941.282531738281,0.0833333358168602,3.17546796798706,3.0,714.598388671875,0.107038088142872,3.61139726638794,0.0,0.0,10.3642416000366,0.0,3.32441973686218,220.0,0.0,0.0,0.5,6.71707820892334,0.0,0.0277777779847383,1.95733618736267,2.0,0.825481832027435,5.80359888076782
-InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,0.25,0.0607335232198238,1.19445610046387,0.0,3.28975582122803,18.6125202178955,1.75902152061462,5.0,5.04042720794678,1.2579607963562,1.97649586200714,11.7017269134521,2.70717000961304,921.090026855469,1.22076666355133,11.3343372344971,0.0,40.6767501831055,0.569334506988525,8.49458789825439,0.0,32.3541069030762,0.903247237205505,0.319513887166977,5.88709020614624,51.8040962219238,4.77489423751831,52.85302734375,0.466666668653488,3.01083278656006,0.728827059268951,21.3017749786377,2.14702105522156,0.0,0.0,0.0134987309575081,43.4594535827637,9.27392292022705,0.875,0.0,0.934381783008575,0.0852368548512459,0.608220219612122,,-0.534161746501923,2.7923846244812,6.28231477737427,3.0,0.020424934104085,4.55375957489014,3.0,8.0,0.105499461293221,12.6744508743286,1248.28393554688,0.717530488967896,2.0,-0.0931133553385735,1.0,0.0,1.0,1423.228515625,6.0,1912.31396484375,0.0,0.0,1770.0,1889.39428710938,0.151374712586403,4.80073833465576,3.0,1575.09545898438,0.268025726079941,5.57482481002808,1.0,0.0,13.8894453048706,0.0,7.23939561843872,592.0,0.0,0.0,0.0,7.33368825912476,0.0,0.0464116781949997,1.1477210521698,1.0,0.825481832027435,5.27263355255127
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,0.111111111938953,0.0864933356642723,3.04640102386475,0.0,3.74773645401001,14.0330152511597,0.0,6.0,14.2036352157593,4.23468828201294,2.35550689697266,8.36147880554199,3.79042077064514,270.079986572266,1.4594361782074,7.36223173141479,0.0,51.9488906860352,0.593032777309418,6.68921136856079,0.0,27.7995014190674,0.887545466423035,0.230856388807297,4.97691059112549,44.4912033081055,3.45744776725769,75.1672744750977,0.444444447755814,1.65980064868927,0.775280058383942,16.0555553436279,0.983907520771027,0.0,0.0,0.0,89.1520309448242,6.43787002563477,0.800000011920929,0.0,0.691639840602875,0.323284298181534,0.142857149243355,52.5999984741211,-0.367120206356049,1.46342706680298,2.96296286582947,2.0,0.249956741929054,0.0,0.0,4.0,-0.36782830953598,0.0,1331.99060058594,0.635957181453705,0.0,-0.00243185204453766,0.0,0.0,4.0,1573.21215820312,0.0,2261.37133789062,0.0,0.0,555.0,2515.92846679688,0.0370370373129845,4.19927072525024,2.0,2003.64831542969,0.190914839506149,7.08951711654663,2.0,0.0,12.1685667037964,0.0,10.8117322921753,228.0,0.0,0.0,0.142857149243355,5.90078020095825,0.0,0.015625,2.17047929763794,2.0,1.06904494762421,4.50094985961914
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.0,0.0284601077437401,0.444766581058502,1.0,1.50112199783325,8.26758480072021,0.0,2.0,1.31037068367004,0.391290724277496,0.832553684711456,5.23638200759888,0.0,374.029998779297,0.497930467128754,4.40548419952393,0.0,12.9089260101318,0.210006877779961,3.509202003479,0.0,11.8303689956665,0.902299582958221,0.0772735103964806,2.18823194503784,15.494553565979,1.62847018241882,15.0480194091797,0.428571432828903,0.95981514453888,0.262047737836838,9.09090900421143,0.396574229001999,2.0,0.0,0.0,9.32864665985107,4.13265323638916,0.75,0.0,0.177816107869148,0.0304290316998959,0.0,66.4800033569336,-0.0483549349009991,0.6910440325737,2.5,0.0,-0.0663744285702705,4.25141477584839,0.0,5.0,0.0383387245237827,8.42163562774658,525.560852050781,0.117851130664349,1.0,0.0194758679717779,1.0,0.0,0.0,572.273376464844,4.0,705.799255371094,0.0,0.0,160.0,605.302551269531,0.0833333358168602,1.49750399589539,0.0,343.897613525391,0.131445854902267,1.6887115240097,0.0,1.0,6.06563568115234,0.0,1.85322630405426,113.0,0.0,0.0,0.16666667163372,3.40834450721741,0.0,0.0277777779847383,0.466365814208984,0.0,0.0,2.3430323600769
-InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,0.0,0.067183643579483,0.771231472492218,2.0,2.63228487968445,11.5017890930176,0.0,3.0,2.70160007476807,0.882834792137146,1.72765398025513,8.43265342712402,0.0,817.02001953125,1.16826987266541,7.12720727920532,0.0,18.5489387512207,0.582435548305511,5.5771541595459,0.0,20.3283672332764,0.593897759914398,0.350567132234573,4.51613330841064,23.3283672332764,3.6579647064209,24.1028366088867,0.444444447755814,2.20410180091858,0.332278817892075,12.055401802063,1.59567737579346,0.0,0.0,0.0,21.3283672332764,5.76000022888184,0.800000011920929,0.0,0.332214176654816,0.0410666055977345,0.333333343267441,,-0.145065814256668,0.673540234565735,3.26326751708984,0.0,-0.0858616009354591,15.2205934524536,0.0,10.0,0.0801350101828575,15.0520544052124,991.711364746094,0.136082768440247,2.0,-0.00727491872385144,1.0,0.0,0.0,1143.8251953125,9.0,1430.64184570312,0.0,0.0,533.0,1411.93298339844,0.268728733062744,1.52501964569092,2.0,1191.47009277344,0.273001730442047,2.49691033363342,0.0,0.0,9.50421237945557,0.0,3.47511506080627,264.0,0.0,0.0,0.0,5.82170724868774,0.0,0.0839090570807457,0.569417059421539,0.0,0.0,4.12853097915649
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.0,0.0487034358084202,0.487679213285446,0.0,1.47363948822021,8.43072128295898,1.14471423625946,3.0,1.65096366405487,0.521502315998077,0.74143785238266,5.10906076431274,1.5,251.039993286133,0.479971617460251,4.7717170715332,0.0,13.2689142227173,0.19537553191185,3.58154726028442,0.0,12.439302444458,0.546959459781647,0.0402412042021751,2.19468545913696,17.1033935546875,1.74405467510223,16.159294128418,0.5,0.978095650672913,0.33947429060936,9.09090900421143,0.336287319660187,0.0,0.0,0.0,10.0207262039185,3.59999990463257,1.0,0.0,0.0742227435112,0.0605351217091084,0.0,60.1599998474121,-0.00237060966901481,0.971404492855072,2.21453285217285,0.0,-0.00794222764670849,1.65096366405487,0.0,5.0,-0.027372021228075,5.85380077362061,491.833587646484,0.333333343267441,1.0,-0.0208770800381899,0.0,1.0,0.0,544.82275390625,3.0,703.052307128906,0.0,0.0,152.0,592.896484375,0.0680413842201233,2.12630128860474,0.0,282.961791992188,0.175366476178169,2.02068448066711,0.0,1.0,6.07311105728149,0.0,2.72215032577515,99.0,0.0,0.0,0.5,3.11546421051025,0.0,0.0240562614053488,0.607304692268372,2.0,0.0,2.29800081253052
-InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,0.16666667163372,0.125403538346291,5.87103366851807,3.0,8.13221454620361,15.4578189849854,2.38558793067932,3.0,2.80396580696106,5.09421539306641,6.14553833007812,9.98731231689453,1.01104032993317,949.090026855469,3.69557547569275,9.06833457946777,1.0,50.0765380859375,2.51648759841919,7.04712724685669,0.0,44.4209365844727,0.803568422794342,1.58754360675812,6.02696800231934,62.4234161376953,4.14009380340576,55.4103469848633,0.454545468091965,3.02871799468994,2.61967253684998,17.3553714752197,1.9922411441803,0.0,1.0,0.335410207509995,56.2199554443359,7.51300716400146,0.833333313465118,0.0,0.636767864227295,0.0512124449014664,0.721124768257141,,-0.528520226478577,1.88998627662659,4.26035499572754,0.0,0.441799938678741,3.45315456390381,0.0,6.0,-0.365675359964371,7.79088926315308,1462.62158203125,0.219821989536285,4.0,0.293337136507034,0.0,0.0,1.0,1690.9580078125,3.0,2323.966796875,0.078567422926426,1.0,959.0,2239.22631835938,0.313275456428528,3.61860227584839,3.0,1893.27038574219,0.550597846508026,5.91107654571533,1.0,0.0,14.8586015701294,0.0,6.66923236846924,366.0,0.0,0.0228217728435993,0.0,10.9201641082764,1.0,0.0758629590272903,4.10390710830688,1.0,0.721124768257141,10.6649732589722
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,0.0,0.0263114888221025,0.332247048616409,0.0,1.28840231895447,8.26758480072021,0.894427180290222,2.0,1.31037068367004,0.298439592123032,0.715364038944244,5.23638200759888,0.908560276031494,251.029998779297,0.431162893772125,4.40548419952393,0.0,13.3234071731567,0.156356409192085,3.509202003479,0.0,12.3283681869507,0.910967469215393,0.0575368292629719,2.18823194503784,16.1028366088867,1.62847018241882,15.3246440887451,0.428571432828903,0.95981514453888,0.199535593390465,9.09090900421143,0.396574229001999,1.0,0.0,0.0,9.66045951843262,4.13265323638916,0.75,0.0,0.335326611995697,0.0138888889923692,0.0,46.5299987792969,-0.215966641902924,0.6910440325737,2.5,1.0,0.0962759256362915,3.30192732810974,0.0,5.0,-0.022533169016242,7.06555128097534,464.519683837891,0.117851130664349,0.0,-0.00159477663692087,0.0,0.0,0.0,506.556884765625,4.0,627.177734375,0.0,0.0,160.0,531.515747070312,0.0833333358168602,1.49750399589539,1.0,294.945861816406,0.131445854902267,1.6887115240097,1.0,0.0,6.07311105728149,0.0,1.85322630405426,113.0,0.0,0.0,0.16666667163372,3.1114706993103,0.0,0.0277777779847383,0.340111911296844,1.0,0.577350258827209,2.03845572471619
-InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,1.52814209461212,0.0252291187644005,4.13768196105957,1.0,5.10747289657593,16.75071144104,4.10280513763428,2.0,3.41702961921692,3.68111062049866,4.45813608169556,10.2706747055054,5.73078727722168,1654.06994628906,1.91632831096649,9.67797946929932,1.0,37.2360305786133,1.23023462295532,6.0515513420105,0.0,36.5895004272461,0.650916397571564,0.597000598907471,5.66686630249023,47.2756652832031,3.40310454368591,47.2210273742676,0.5,2.4150538444519,1.75362348556519,20.0454540252686,1.39842414855957,0.0,1.0,0.136930644512177,54.7822265625,9.33333301544189,1.0,0.0,0.571277439594269,0.0290384758263826,0.825481832027435,98.6900024414062,-0.418965280056,2.28172492980957,6.97887992858887,1.0,0.287029683589935,3.81983685493469,0.0,5.0,-0.253193527460098,7.22433853149414,1243.42431640625,0.164266422390938,6.0,0.173102453351021,2.0,0.0,0.0,1390.78112792969,4.0,1835.68225097656,0.0,0.0,1066.0,1875.07995605469,0.0833333358168602,3.07492995262146,3.0,1948.64868164062,0.107038088142872,5.92168998718262,1.0,0.0,15.370587348938,0.0,6.69739866256714,336.0,1.0,0.0,0.0,9.9287166595459,0.0,0.0277777779847383,2.24464058876038,1.0,0.825481832027435,8.37661075592041
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,2.81798768043518,0.0356932729482651,0.925720572471619,0.0,2.28188681602478,13.1627721786499,0.0,4.0,4.61053943634033,1.13728260993958,1.06164133548737,7.82427501678467,8.7578649520874,953.059997558594,0.74420577287674,7.52898454666138,0.0,19.9888896942139,0.418345719575882,5.67658662796021,0.0,19.6581287384033,0.815820693969727,0.165921494364738,3.46146535873413,28.3454780578613,2.94857883453369,29.6509590148926,0.5,1.95408260822296,0.811649680137634,15.0588235855103,1.06658256053925,0.0,0.0,0.0,23.3493118286133,6.25,1.0,0.5,0.538541257381439,0.160712629556656,0.0,,-0.533352255821228,1.66385459899902,4.0,1.0,0.569532632827759,0.0,0.0,1.0,-0.482667744159698,0.0,904.244812011719,0.63467675447464,2.0,0.33500662446022,0.0,0.0,0.0,1007.97808837891,0.0,1356.84362792969,0.0,2.0,518.0,1355.66052246094,0.0555555559694767,3.73761868476868,1.0,1087.04895019531,0.182469829916954,3.65201091766357,1.0,0.0,11.1053504943848,0.0,5.61052131652832,209.0,0.0,0.0,0.0,5.2428674697876,0.0,0.0125000001862645,1.23545789718628,1.0,0.5,4.19599342346191
-InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,0.0,0.0768247172236443,0.89466255903244,18.0,5.9690318107605,22.0288867950439,2.33638644218445,0.0,4.32963848114014,0.784355700016022,3.95050001144409,14.55774974823,0.244005858898163,4906.06005859375,2.46282744407654,11.4758338928223,0.0,34.6468124389648,1.52827513217926,8.67444324493408,0.0,32.6567344665527,0.935328483581543,0.962372779846191,5.97578382492065,39.7595710754395,3.97343325614929,40.8611717224121,0.5,2.51323699951172,0.434377789497375,28.033332824707,1.58533012866974,3.0,0.0,0.0,34.5377655029297,18.5599994659424,1.0,0.0,0.743053436279297,0.0723477751016617,0.25,,-0.245461076498032,1.08861255645752,13.9171600341797,1.0,-0.271552234888077,28.676248550415,0.0,0.0,0.193350970745087,9.97117710113525,1491.71130371094,0.310875236988068,3.0,-0.0558077432215214,20.0,0.0,0.0,1560.8828125,0.0,1762.59350585938,0.096225045621395,0.0,3915.0,1634.27465820312,0.248005643486977,2.53502583503723,2.0,1468.12524414062,0.302175432443619,3.32755064964294,1.0,0.0,19.1037082672119,0.0,3.77308320999146,1119.0,0.0,0.0555555559694767,1.18558597564697,12.3730545043945,0.0,0.0817654132843018,0.792209148406982,1.0,2.21305155754089,8.80599689483643
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.333333343267441,0.0652283281087875,0.65086829662323,0.0,1.38297247886658,7.72361469268799,0.666666686534882,2.0,0.5,0.472391486167908,0.65975022315979,4.6258978843689,2.14913988113403,234.050003051758,0.252809941768646,4.32162237167358,0.0,12.6289024353027,0.0864295363426208,3.38456106185913,0.0,12.1040439605713,0.815289437770844,0.0105409258976579,2.34356737136841,16.9895553588867,1.16404354572296,14.62965965271,0.400000005960464,0.566452920436859,0.306806236505508,8.10000038146973,0.111111111938953,0.0,0.0,0.0,9.60148525238037,2.93877553939819,0.666666686534882,0.0,0.240893259644508,0.0884900167584419,0.0,63.6399993896484,-0.136895745992661,0.897568464279175,1.55017304420471,3.0,-0.0305178519338369,0.0,0.0,0.0,0.0779091194272041,1.41421353816986,393.573913574219,0.350732952356339,1.0,-0.0146015724167228,0.0,1.0,0.0,440.985931396484,1.0,589.127807617188,0.096225045621395,0.0,112.0,414.143920898438,0.248005643486977,2.12537145614624,0.0,175.712432861328,0.318447262048721,2.80400538444519,0.0,0.0,5.73548746109009,0.0,2.82290863990784,75.0,0.0,0.0288675129413605,0.5,2.7536633014679,0.0,0.0706449747085571,0.681834280490875,2.0,0.0,1.97973811626434
-InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.598408460617065,0.0946034938097,2.41852307319641,1.0,3.85517859458923,10.8783149719238,1.31037068367004,0.0,4.94145393371582,3.20628142356873,1.92071497440338,6.48526954650879,4.97323322296143,779.049987792969,1.31177186965942,5.87138605117798,0.0,59.5270042419434,0.671682357788086,5.03568744659424,0.0,21.1477851867676,0.786262989044189,0.289488881826401,3.69638276100159,34.4887542724609,2.23277378082275,52.6884498596191,0.428571432828903,1.25990116596222,0.86154294013977,12.0714282989502,0.475017875432968,1.0,0.0,0.0,34.456485748291,4.67999982833862,0.75,0.0,0.38096958398819,0.310364365577698,0.0,52.5699996948242,-0.254723221063614,1.20311808586121,2.34319519996643,1.0,0.146929457783699,0.0,0.0,0.0,-0.106204174458981,1.76976454257965,965.32421875,0.468478739261627,3.0,0.000318187871016562,4.0,0.0,0.0,1099.42736816406,0.0,1504.51257324219,0.0,1.0,280.0,1525.52685546875,0.0453609228134155,3.13647961616516,0.0,1074.53637695312,0.207632824778557,4.97374963760376,1.0,0.0,10.2831439971924,0.0,6.69922828674316,142.0,1.0,0.0,0.25,5.80563545227051,0.0,0.0215165745466948,2.21879625320435,1.0,0.0,4.720055103302
-InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,0.5,2.62538146972656,14.1789312362671,0.0,9.6961727142334,22.1040840148926,2.15254831314087,3.0,8.14021778106689,19.6157245635986,5.17225170135498,14.0518970489502,3.86416602134705,1731.07995605469,4.03642845153809,13.9413976669312,0.0,205.715759277344,1.77733945846558,10.4274559020996,0.0,56.4373474121094,0.820843458175659,0.699114620685577,8.20736503601074,206.635040283203,6.45544815063477,207.410308837891,0.466666668653488,3.700514793396,8.88493728637695,24.638671875,2.50380349159241,0.0,0.0,2.35346102714539,100.689826965332,9.86805534362793,0.875,0.0,0.624286234378815,4.09521913528442,0.200000002980232,59.3199996948242,-0.28435018658638,3.61310958862305,5.88000011444092,1.0,-0.0436582155525684,12.5511426925659,0.0,11.0,0.150785148143768,16.7375469207764,2653.10034179688,0.89193731546402,3.0,-0.242783635854721,2.0,0.0,0.0,3128.6650390625,9.0,4120.80810546875,0.440455734729767,0.0,2661.0,3906.07202148438,1.27550840377808,6.02672100067139,2.0,3631.95825195312,1.82885372638702,8.49162292480469,1.0,0.0,22.5333557128906,0.0,12.0387439727783,736.0,0.0,0.407229274511337,0.0,12.4864091873169,0.0,1.22729647159576,13.1485500335693,1.0,0.534522473812103,15.6332731246948
-InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,0.0,0.0861476957798004,0.86939126253128,3.0,2.50796556472778,12.2507123947144,0.0,2.0,0.793700516223907,0.892299115657806,1.65632140636444,8.14786720275879,0.0,512.080017089844,1.06995296478271,7.44221210479736,0.0,28.0616321563721,0.524088442325592,5.36216163635254,0.0,22.748140335083,0.635951399803162,0.290251314640045,4.33270406723022,32.3524856567383,3.32797622680664,26.6171169281006,0.5,1.95979905128479,0.463307350873947,13.4320983886719,1.30622267723083,0.0,0.0,0.0,23.5227012634277,6.25,1.0,0.721124768257141,0.336277455091476,0.025000000372529,0.0,,-0.253738969564438,1.23438096046448,4.0,2.0,0.141891732811928,5.35114765167236,0.0,2.0,-0.153930246829987,7.33870029449463,928.491516113281,0.0833333358168602,3.0,0.237328395247459,0.0,1.0,1.0,1056.43591308594,3.0,1387.79858398438,0.117851130664349,1.0,559.0,1162.41748046875,0.25,1.95003366470337,0.0,957.51806640625,0.297409504652023,2.80908989906311,1.0,0.0,9.59261512756348,1.0,3.54708576202393,273.0,1.0,0.0500000007450581,0.5,5.33631658554077,0.0,0.0818719118833542,0.730402410030365,2.0,0.0,3.87221574783325
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.0,12.4850835800171,46.4662895202637,0.0,15.9948968887329,16.0773506164551,0.0,0.0,0.0,95.3409118652344,14.6378126144409,9.1160249710083,0.0,256.109985351562,13.1021499633789,11.7900638580322,0.0,105.840286254883,10.4271688461304,13.9834394454956,0.0,46.4691123962402,0.686536431312561,7.06581735610962,12.7873115539551,125.025894165039,11.3360023498535,277.422973632812,0.5,8.92353630065918,5.49936676025391,13.4399995803833,6.01158380508423,0.0,0.0,0.850397050380707,257.476348876953,2.22222232818604,1.0,0.0,0.537679433822632,7.32742929458618,0.0,0.0,0.0640422403812408,4.779700756073,0.473372787237167,0.0,-0.113140396773815,0.0,0.0,0.0,-0.516125321388245,0.0,3737.89013671875,5.76606512069702,0.0,0.098790593445301,2.0,0.0,11.0,5521.00732421875,0.0,10761.94140625,0.875347077846527,0.0,612.0,11185.0244140625,3.41489005088806,17.9416656494141,0.0,5540.1494140625,10.5035638809204,37.7298583984375,0.0,0.0,17.550178527832,0.0,74.986930847168,218.0,0.0,0.937809228897095,0.0,9.85243892669678,0.0,3.85983943939209,21.6349868774414,0.0,0.0,13.0620403289795
-InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,0.16666667163372,0.0750136449933052,2.76216554641724,3.0,5.09321546554565,14.4244394302368,2.46817970275879,1.0,0.333333343267441,2.30330276489258,3.88431334495544,9.66594505310059,0.63245552778244,1301.07995605469,1.76038193702698,8.35203170776367,1.0,35.1815376281738,1.07954955101013,6.38686609268188,0.0,36.3778915405273,0.807441234588623,0.621914625167847,5.5659065246582,46.0511436462402,3.55050802230835,41.8908805847168,0.454545468091965,2.33011746406555,1.1253889799118,16.3718814849854,1.62145793437958,0.0,1.0,0.111803397536278,42.8579940795898,7.85204076766968,0.833333313465118,0.5,0.564009070396423,0.0263523142784834,1.5,,-0.52638852596283,1.46423423290253,4.76470565795898,0.0,0.47345107793808,7.14792346954346,0.0,6.0,-0.378824293613434,5.09195375442505,1106.587890625,0.0833333358168602,4.0,0.213353931903839,0.0,0.0,0.0,1254.04626464844,5.0,1661.89782714844,0.117851130664349,1.0,876.0,1510.95178222656,0.253436774015427,2.63327765464783,3.0,1443.50720214844,0.244929805397987,4.59542989730835,0.0,0.0,13.3237657546997,0.0,4.79465436935425,352.0,2.0,0.0456435456871986,0.0,9.11863040924072,0.0,0.0735306888818741,1.77220225334167,0.0,0.0,6.98641395568848
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,0.0864933356642723,2.62753510475159,0.0,3.1923041343689,10.8783149719238,0.0,6.0,9.1254653930664,3.17249298095703,1.89992594718933,6.54011106491089,0.0,14.0600004196167,0.88941341638565,5.58067274093628,0.0,45.5709915161133,0.434356480836868,5.30288314819336,0.0,22.1393203735352,0.576616287231445,0.11242251843214,4.02093982696533,35.9462699890137,2.23224329948425,64.5110931396484,0.333333343267441,1.30823826789856,0.691946685314178,12.0714282989502,0.438459068536758,0.0,0.0,0.0,65.2825164794922,4.67999982833862,0.5,0.0,0.327585756778717,0.302450954914093,0.0,47.5800018310547,-0.0217668302357197,1.04196584224701,2.02040815353394,0.0,-0.0224696286022663,0.25,0.0,4.0,-0.168950691819191,5.24148273468018,1059.82678222656,0.536491930484772,0.0,0.0194336883723736,0.0,0.0,4.0,1238.884765625,0.0,1739.90417480469,0.0,0.0,272.0,1806.13317871094,0.0370370373129845,3.33378648757935,0.0,1119.21826171875,0.200526431202888,5.4429349899292,0.0,0.0,9.4300012588501,0.0,7.34114503860474,132.0,0.0,0.0,0.0,4.71500062942505,0.0,0.015625,1.95765221118927,0.0,0.0,3.74139356613159
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,2.27070951461792,0.0,1.64220476150513,1.0,2.13768196105957,11.1902341842651,1.57347917556763,0.0,0.333333343267441,1.80019319057465,1.41240847110748,6.41323232650757,2.98176050186157,779.049987792969,0.90626209974289,5.9423942565918,0.0,22.3966674804688,0.160761013627052,3.56673288345337,0.0,18.0557765960693,0.859492361545563,0.0836516320705414,2.04865097999573,21.3818340301514,1.37197804450989,22.5236263275146,0.5,0.794627845287323,1.36988174915314,14.0,0.377961158752441,1.0,0.0,0.25,23.3926792144775,6.47750854492188,1.0,0.333333343267441,0.290184408426285,0.237170830368996,0.0,79.4800033569336,-0.211660414934158,1.7990380525589,6.1875,0.0,0.0710713490843773,0.0,0.0,1.0,0.0193056203424931,1.0,809.082336425781,0.433012694120407,4.0,0.00876501575112343,0.0,0.0,0.0,842.775024414062,0.0,1037.52941894531,0.0,0.0,332.0,945.833984375,0.0,2.35468101501465,1.0,783.345153808594,0.0,2.44177794456482,2.0,0.0,10.1817407608032,2.0,2.54156088829041,159.0,0.0,0.0,0.0,5.69905614852905,1.0,0.0,1.29109275341034,0.0,0.5,4.68448734283447
-InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,0.0,0.135954141616821,7.29906415939331,1.0,8.07918643951416,15.5791397094727,3.1865541934967,4.0,1.53261888027191,8.26193523406982,5.93760204315186,10.5763349533081,1.26491105556488,1059.06005859375,4.09958267211914,9.77401638031006,0.0,30.5519638061523,2.79740881919861,8.1002082824707,0.0,31.7079105377197,,1.55802536010742,6.34225368499756,44.6260566711426,4.76872539520264,44.4106216430664,0.5,3.454585313797,2.40846300125122,16.84375,2.15388417243958,0.0,0.0,0.265165030956268,40.0688934326172,7.2664361000061,1.0,0.5,0.333167254924774,0.780330061912537,0.0,,-0.172647923231125,1.76291561126709,3.92561984062195,0.0,0.00860782526433468,14.3924131393433,2.0,0.0,0.000497816887218505,14.4207906723022,1262.48315429688,0.488641947507858,0.0,0.0127953626215458,12.0,0.0,0.0,1494.43286132812,10.0,2120.81225585938,0.144337564706802,0.0,1003.0,2137.22827148438,0.268728733062744,3.96077990531921,0.0,1984.61486816406,0.301031023263931,5.99977159500122,0.0,0.0,13.078179359436,0.0,8.01576519012451,357.0,0.0,0.0298142395913601,0.0,9.6303825378418,0.0,0.0766374096274376,5.32858180999756,0.0,0.0,9.57409572601318
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.0,2.47151970863342,17.654426574707,1.0,9.79196166992188,13.6712083816528,0.0,0.0,7.24288654327393,29.7396392822266,7.46047782897949,8.11393165588379,0.0,370.079986572266,5.9508228302002,8.97211360931396,0.0,79.7020263671875,4.23353624343872,9.32112979888916,0.0,35.613899230957,0.662005066871643,2.29388308525085,7.34281063079834,79.8440246582031,5.83734703063965,159.398941040039,0.333333343267441,4.10719728469849,2.99182367324829,13.0050001144409,2.28477692604065,0.0,0.0,0.324377715587616,124.881561279297,3.17896270751953,0.5,0.0,0.342368513345718,2.90385413169861,0.0,0.0,-0.0140093760564923,2.80291223526001,0.998959422111511,0.0,-0.11138341575861,0.0,0.0,2.0,-0.0686454325914383,3.14734530448914,2474.07348632812,2.54480147361755,0.0,-0.0426623672246933,4.0,0.0,8.0,3269.501953125,0.0,5767.56982421875,0.161900758743286,0.0,459.0,5729.45654296875,0.829890787601471,9.36445236206055,0.0,3299.20776367188,2.45943522453308,16.4300899505615,2.0,0.0,14.5876550674438,0.0,27.4662532806396,192.0,0.0,0.151484087109566,0.0,8.35483455657959,0.0,0.810432255268097,10.2446041107178,0.0,0.0,9.29447555541992
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.0,0.171335071325302,2.9832911491394,0.0,3.29388976097107,11.9222850799561,0.0,2.0,4.24264049530029,3.666170835495,2.54415130615234,7.39966535568237,0.0,201.070007324219,1.84061539173126,7.7590389251709,0.0,47.1749382019043,0.98825889825821,5.42431783676147,0.0,27.6350154876709,0.865123093128204,0.641666293144226,4.68657207489014,75.3890151977539,3.92355966567993,42.1041107177734,0.428571432828903,2.06961703300476,3.46349477767944,12.4567470550537,1.42892241477966,0.0,0.0,0.892755091190338,39.1493873596191,4.34911251068115,0.75,0.0,0.436678647994995,0.103087343275547,0.0,62.6800003051758,-0.261816471815109,2.35380864143372,2.48828125,2.0,0.110318750143051,3.96540641784668,0.0,4.0,0.0260087978094816,6.87156677246094,1365.7646484375,0.36982524394989,0.0,-0.228164657950401,0.0,0.0,3.0,1611.15539550781,4.0,2272.47412109375,0.0641500279307365,1.0,405.0,1974.83276367188,0.347716152667999,3.06982517242432,0.0,1635.98510742188,0.615596115589142,5.29395484924316,2.0,0.0,10.6995363235474,0.0,8.15641498565674,183.0,0.0,0.0279508493840694,0.25,6.04374742507935,1.0,0.117107070982456,1.9916273355484,2.0,0.0,7.10094261169434
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,0.0360843911767006,0.153093114495277,5.0,1.4112309217453,5.11288404464722,0.0,0.0,0.0,0.144337564706802,0.946114242076874,3.3938467502594,0.0,247.009994506836,0.632392168045044,2.74318218231201,0.0,7.77446889877319,0.0721687823534012,1.89384686946869,0.0,7.33209180831909,0.316327929496765,0.0,1.30671286582947,8.66418361663818,0.901047587394714,5.66418409347534,0.25,0.20412415266037,0.102062076330185,5.14285707473755,0.0,0.0,0.0,0.0,1.33209192752838,2.34375,0.333333343267441,0.0,0.119860500097275,0.0,0.0,17.0699996948242,-0.0240863692015409,0.288675129413605,1.5,0.0,-0.0319590643048286,6.08364343643188,0.0,1.0,-0.00359773938544095,3.04182171821594,282.326141357422,0.0,0.0,-0.000287080794805661,5.0,0.0,0.0,292.196197509766,0.0,321.069000244141,0.0,0.0,42.0,188.0625,0.102062076330185,0.40824830532074,0.0,27.6939754486084,0.102062076330185,0.433012694120407,1.0,0.0,4.44378232955933,0.0,0.40824830532074,45.0,0.0,0.0,0.0,2.91123104095459,0.0,0.0883883461356163,0.144337564706802,1.0,0.0,2.09933519363403
-InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,0.0,0.0793963372707367,2.35777282714844,0.0,3.83358073234558,15.5791397094727,0.0,5.0,3.5395290851593,2.92925190925598,2.68179655075073,10.6200456619263,0.0,834.049987792969,1.79920256137848,9.52598857879639,0.0,32.7092437744141,0.89597338438034,8.29075717926025,0.0,27.5303554534912,0.682415127754211,0.503219425678253,6.78583812713623,40.7556800842285,5.46850252151489,47.6760749816895,0.444444447755814,3.35092282295227,0.695698022842407,16.84375,2.2491466999054,1.0,0.0,0.0279508493840694,50.4690246582031,7.2664361000061,0.800000011920929,0.5,0.331310391426086,0.213764876127243,0.0,,-0.172481164336205,1.52712869644165,3.44047069549561,2.0,0.098351038992405,14.0052347183228,1.0,10.0,-0.173962950706482,18.0313930511475,1600.22729492188,0.688258171081543,0.0,0.163497358560562,0.0,0.0,1.0,1915.55603027344,11.0,2764.69384765625,0.0,0.0,942.0,3048.32055664062,0.268728733062744,4.19486522674561,0.0,2821.05224609375,0.301031023263931,7.2463264465332,0.0,0.0,12.2043514251709,0.0,10.7125568389893,333.0,0.0,0.0,0.0,6.98839902877808,0.0,0.0748005658388138,1.61544716358185,0.0,0.0,5.23150253295898
-InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,0.0,0.101916909217834,2.21787714958191,5.0,3.99408674240112,16.8196258544922,1.98316872119904,4.0,3.51675915718079,2.13566446304321,3.08331823348999,11.0240755081177,0.705183923244476,1258.07995605469,1.4424055814743,9.5783109664917,0.0,48.767162322998,0.88371878862381,7.66892004013062,0.0,32.1809692382812,0.705152750015259,0.386247873306274,6.36976718902588,47.1983489990234,3.77246165275574,53.1175231933594,0.5,2.5493061542511,0.81125545501709,19.3263893127441,1.39521718025208,0.0,0.0,0.0,67.4676971435547,9.474609375,1.0,0.0,0.550151169300079,0.103894390165806,0.0,,-0.374109864234924,1.42194581031799,5.5,2.0,0.164148956537247,8.35640335083008,0.0,6.0,-0.0434444472193718,10.7220325469971,1555.30151367188,0.38490018248558,4.0,-0.139303356409073,1.0,0.0,3.0,1755.85192871094,2.0,2299.2158203125,0.144337564706802,2.0,1313.0,2208.0,0.138888895511627,3.31335735321045,1.0,1933.97277832031,0.337396234273911,5.36084032058716,1.0,0.0,14.9575386047363,0.0,6.31974506378174,455.0,1.0,0.0527046285569668,0.0,8.38922882080078,0.0,0.0471856482326984,1.40104818344116,1.0,0.200000002980232,6.21524238586426
-InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,0.16666667163372,0.0640665143728256,1.31220436096191,0.0,3.87170839309692,21.3467235565186,2.92087054252625,6.0,7.73351860046387,1.41808581352234,2.53530478477478,14.6557283401489,2.72532725334167,1531.07995605469,1.62496542930603,12.1293792724609,0.0,34.9523086547852,0.768447875976562,10.2691268920898,0.0,35.8197555541992,0.687534928321838,0.406992077827454,8.46829319000244,47.7287712097168,6.86257982254028,52.6426734924316,0.5,4.33945369720459,0.481433391571045,24.638671875,2.97925233840942,0.0,0.0,0.0,54.3018379211426,12.8888893127441,1.0,0.5,0.930115342140198,0.0668821558356285,1.0626585483551,103.559997558594,-0.572204411029816,1.41611611843109,6.99768590927124,4.0,0.297173351049423,12.8536071777344,0.0,11.0,-0.53482460975647,22.1577701568604,1742.06787109375,0.303155303001404,0.0,0.445042312145233,0.0,0.0,0.0,2007.32958984375,10.0,2689.95288085938,0.0,0.0,2630.0,2845.96215820312,0.25,3.66347503662109,4.0,2675.41528320312,0.34274035692215,6.07922649383545,2.0,0.0,16.233736038208,0.0,8.35843467712402,698.0,0.0,0.0,0.0,8.73488807678223,0.0,0.0722222253680229,1.00851500034332,1.0,0.918299555778503,5.7615385055542
-InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,1.5,0.100718222558498,2.46755790710449,2.0,3.90527963638306,15.6209554672241,3.14304852485657,3.0,3.87917613983154,2.84357643127441,2.54655718803406,9.78671264648438,3.50282764434814,1429.06005859375,1.54092633724213,9.75438213348389,0.0,38.2799415588379,0.964818298816681,7.19764614105225,0.0,27.4264812469482,0.829162299633026,0.519043564796448,5.26042699813843,42.0220375061035,3.72408008575439,42.4714469909668,0.444444447755814,2.64755797386169,2.02014660835266,17.3553714752197,1.60076749324799,1.0,0.0,0.288675129413605,45.2812843322754,7.05078125,0.800000011920929,0.5,0.286580473184586,0.291222631931305,0.0,,-0.148392304778099,2.52648544311523,4.48753452301025,0.0,-0.0119691276922822,4.30137777328491,0.0,7.0,0.024682080373168,11.1031303405762,1607.62927246094,0.753933906555176,3.0,-0.00077779171988368,1.0,0.0,2.0,1857.56323242188,3.0,2571.75561523438,0.144337564706802,1.0,897.0,2449.53588867188,0.151374712586403,4.34382247924805,0.0,2300.33618164062,0.291233360767365,5.48592615127563,1.0,0.0,13.9631786346436,0.0,7.53024482727051,318.0,2.0,0.0559016987681389,0.0,7.60892820358276,0.0,0.0520071126520634,2.17145109176636,0.0,0.0,7.01827144622803
-InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,0.0,0.0625963509082794,1.5317987203598,0.0,2.40994381904602,10.1712083816528,0.0,5.0,8.09800910949707,1.82233166694641,1.26207494735718,5.94726467132568,0.0,100.069999694824,0.694724321365356,5.69820785522461,0.0,38.4071731567383,0.287960469722748,4.73185920715332,0.0,20.017951965332,0.556543111801147,0.0782040655612946,3.12483382225037,33.4705390930176,2.13841938972473,50.5102043151855,0.333333343267441,1.10502922534943,0.58396053314209,11.0769233703613,0.431824386119843,1.0,0.0,0.0,40.6804885864258,4.02216053009033,0.5,0.0,0.413994669914246,0.19560481607914,0.0,,-0.145025447010994,1.28246867656708,2.08333325386047,2.0,-0.121415629982948,0.0,0.0,4.0,0.113941840827465,0.0,843.92041015625,0.572955191135406,0.0,-0.100691109895706,0.0,0.0,3.0,970.124877929688,0.0,1338.45849609375,0.0,0.0,226.0,1299.90417480469,0.0453609228134155,3.29137468338013,0.0,763.328063964844,0.207632824778557,4.43351984024048,1.0,1.0,8.28170585632324,0.0,6.28542757034302,119.0,0.0,0.0,0.5,4.11445999145508,0.0,0.0139754246920347,1.38045263290405,1.0,0.0,3.21195435523987
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.0,0.278502225875854,3.6075336933136,2.0,4.03246784210205,11.9222850799561,0.0,0.0,4.24264049530029,4.68471479415894,3.24216198921204,7.39966535568237,0.0,385.070007324219,2.48183035850525,7.7590389251709,0.0,47.1749382019043,1.46552443504333,5.42431783676147,0.0,27.6350154876709,0.860360383987427,0.995282053947449,4.68657207489014,75.3890151977539,3.92355966567993,42.1041107177734,0.428571432828903,2.06961703300476,3.56898164749146,12.4567470550537,1.42892241477966,0.0,0.0,0.892755091190338,39.1493873596191,4.34911251068115,0.75,0.0,0.43500217795372,0.149249538779259,0.0,62.6800003051758,-0.228622242808342,2.35380864143372,2.48828125,2.0,0.0984530672430992,3.96540641784668,0.0,2.0,-0.0228299684822559,6.87156677246094,1417.59130859375,0.36982524394989,0.0,-0.199142158031464,2.0,0.0,3.0,1673.32006835938,0.0,2364.078125,0.0641500279307365,1.0,405.0,2060.90991210938,0.347716152667999,3.06982517242432,0.0,1696.76635742188,0.615596115589142,5.29395484924316,2.0,0.0,11.1137495040894,0.0,8.15641498565674,183.0,0.0,0.0372678004205227,0.25,6.59340715408325,1.0,0.184332758188248,2.3341372013092,2.0,0.0,7.77732419967651
-InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,2.71771931648254,0.073350615799427,3.48615097999573,0.0,4.74245452880859,17.361442565918,7.90068483352661,6.0,8.03254318237305,3.88032364845276,2.97808885574341,10.6407718658447,11.8939819335938,2198.02001953125,1.95373404026031,10.6116304397583,0.0,24.5489387512207,1.36320388317108,8.33311748504639,0.0,24.6641845703125,0.706227779388428,0.610835075378418,6.25698852539062,37.328369140625,4.58818483352661,41.9925537109375,0.5,3.58888578414917,1.78978300094604,19.3263893127441,1.85453188419342,2.0,0.0,0.125,37.9925537109375,7.48611116409302,1.0,0.0,0.110232055187225,0.543033123016357,0.0,40.4599990844727,-0.0408682525157928,2.60959553718567,4.15879011154175,0.0,-0.00921308621764183,4.71541213989258,0.0,8.0,-0.00650922022759914,15.7778415679932,1735.5224609375,1.08662402629852,6.0,0.015094724483788,0.0,0.0,0.0,2033.29406738281,6.0,2923.74340820312,0.0,0.0,1156.0,3093.99829101562,0.136082768440247,5.83533191680908,0.0,2675.8642578125,0.282691568136215,8.01158237457275,0.0,0.0,15.0132293701172,0.0,10.1660957336426,372.0,0.0,0.0,0.100000001490116,8.31003284454346,0.0,0.0481125228106976,3.18396806716919,0.0,0.0,7.48159074783325
-InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,0.0,0.132100954651833,2.03839635848999,0.0,5.14262294769287,25.8192615509033,1.49184441566467,8.0,14.1615562438965,2.28320217132568,3.42178750038147,17.2780952453613,1.7211811542511,1876.11999511719,2.27375292778015,15.703540802002,0.0,43.2212219238281,1.21420633792877,13.1640119552612,0.0,43.8993301391602,0.863641321659088,0.70404839515686,10.7105731964111,62.2516403198242,8.7222671508789,70.2455520629883,0.5,6.16128015518188,0.811091959476471,28.994083404541,4.63225984573364,2.0,0.0,0.0,67.7951889038086,13.3752069473267,1.0,0.965489387512207,0.542315006256104,0.12332459539175,0.0,155.050003051758,-0.156027793884277,2.54052472114563,7.15856647491455,1.0,-0.0739272758364677,11.7611560821533,0.0,19.0,-0.0905019268393517,28.1874618530273,2217.7119140625,0.793623507022858,0.0,-0.0288224350661039,0.0,2.0,0.0,2629.61938476562,12.0,3707.36401367188,0.0,0.0,4182.0,3996.28662109375,0.280068963766098,6.22369956970215,1.0,3615.015625,0.517360031604767,9.09249496459961,1.0,0.0,18.5999393463135,3.0,12.8051338195801,943.0,0.0,0.0,1.85661208629608,10.2956247329712,0.0,0.097654014825821,1.63616645336151,4.0,0.686807036399841,7.36811017990112
-InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,0.0,0.086346834897995,2.57488942146301,6.0,4.1069598197937,14.5875759124756,2.09707522392273,3.0,1.65096366405487,2.90368175506592,3.06139326095581,9.54866027832031,0.482744693756104,1384.06005859375,1.8343311548233,8.61419105529785,0.0,37.2799415588379,1.2023104429245,6.65785646438599,0.0,26.4264812469482,0.823738873004913,0.63822990655899,5.59413719177246,39.1879425048828,3.60843563079834,39.9731712341309,0.444444447755814,2.58756160736084,0.931535124778748,16.3718814849854,1.48720228672028,1.0,0.0,0.0559016987681389,51.3306350708008,7.31985712051392,0.800000011920929,0.5,0.297450453042984,0.128973498940468,0.0,,-0.144292622804642,1.64893853664398,4.25,0.0,-0.0125471195206046,9.83856391906738,0.0,5.0,0.0031556102912873,8.78538227081299,1466.45727539062,0.308925569057465,2.0,0.00793385040014982,3.0,0.0,2.0,1690.47534179688,3.0,2329.2109375,0.144337564706802,1.0,790.0,2287.609375,0.170103460550308,3.22963523864746,0.0,2197.52783203125,0.22113448381424,5.72910070419312,0.0,0.0,13.136905670166,0.0,7.15706396102905,291.0,2.0,0.0559016987681389,0.0,7.6764702796936,0.0,0.0635847300291061,1.6217337846756,0.0,0.0,6.04389476776123
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,1.5,0.0500636547803879,1.46831023693085,0.0,2.11644005775452,9.35337162017822,2.72568082809448,3.0,1.65096366405487,1.72230970859528,1.15395152568817,5.40970230102539,2.63161587715149,493.019989013672,0.84147435426712,5.83056926727295,0.0,20.4872226715088,0.353064090013504,3.82292246818542,0.0,14.2838296890259,0.741685152053833,0.15523587167263,2.33410310745239,22.5676593780518,1.8916779756546,23.4996452331543,0.5,1.13111865520477,1.56154644489288,10.0833330154419,0.416503101587296,1.0,0.0,0.25,14.2355670928955,3.3950617313385,1.0,0.0,0.0887349471449852,0.292257726192474,0.0,20.2299995422363,-0.0199520103633404,1.98176753520966,2.49307489395142,0.0,-0.045547753572464,1.65096366405487,0.0,5.0,0.0203751716762781,5.85380077362061,761.038146972656,0.599679350852966,3.0,0.00658525573089719,0.0,0.0,1.0,853.201232910156,3.0,1161.56921386719,0.0,0.0,189.0,979.30615234375,0.0680413842201233,2.9506402015686,0.0,595.306640625,0.170103460550308,2.99169087409973,0.0,0.0,8.31315803527832,0.0,3.91468596458435,110.0,0.0,0.0,0.0,4.27858734130859,0.0,0.0240562614053488,1.60304808616638,0.0,0.0,4.32339096069336
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.111111111938953,0.0277777779847383,0.676681220531464,2.0,1.91775572299957,11.9662551879883,2.58189058303833,2.0,3.96540641784668,0.716039001941681,1.25680637359619,7.70190715789795,1.83659911155701,660.039978027344,0.739975929260254,6.14408445358276,,19.0978755950928,0.347360581159592,4.8246955871582,,17.9925518035889,0.728590309619904,0.168736919760704,3.94007611274719,23.5414905548096,2.69946551322937,25.3209190368652,0.444444447755814,1.52689099311829,0.227670907974243,14.0625,0.939217805862427,,,0.0,26.6492881774902,7.34999990463257,0.800000011920929,0.0,0.545748293399811,0.0448895953595638,0.200000002980232,52.5999984741211,-0.363224506378174,0.743570029735565,4.07679986953735,2.0,0.191436752676964,4.75757694244385,,4.0,-0.029384208843112,9.16719913482666,771.171447753906,0.248005643486977,4.0,-0.327122509479523,0.0,,,855.117126464844,4.0,1091.85131835938,0.0,0.0,446.0,1121.61254882812,0.0833333358168602,1.94548285007477,,968.364685058594,0.096225045621395,3.19577264785767,2.0,0.0,9.35660743713379,0.0,4.3730788230896,210.0,0.0,0.0,0.200000002980232,5.13541078567505,,0.0277777779847383,0.505391359329224,,1.26491105556488,2.98652410507202
-InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,0.0,0.0793735086917877,1.13314759731293,1.0,2.34347581863403,10.7151784896851,0.0,4.0,3.87917613983154,1.51129293441772,1.34579718112946,6.50290775299072,0.0,179.059997558594,0.911625981330872,6.1345329284668,0.0,39.4616661071777,0.406637728214264,4.30905485153198,0.0,21.1835803985596,0.782510221004486,0.13314488530159,2.90312910079956,33.1453514099121,2.36031723022461,42.568286895752,0.5,1.38072717189789,0.614465534687042,12.0714282989502,0.611921787261963,1.0,0.0,0.0,32.4479637145996,5.18559551239014,1.0,0.0,0.462374329566956,0.145718693733215,0.0,46.5299987792969,-0.165841609239578,1.28202176094055,3.59183669090271,1.0,-0.205116018652916,0.908560276031494,0.0,6.0,0.18231463432312,7.42111539840698,836.866333007812,0.284517794847488,1.0,-0.00785452965646982,0.0,0.0,3.0,937.42529296875,2.0,1227.66320800781,0.0,0.0,318.0,1117.76635742188,0.0555555559694767,2.33358860015869,1.0,712.489624023438,0.205950379371643,2.55570721626282,1.0,0.0,9.02719783782959,0.0,3.85326457023621,168.0,0.0,0.0,0.5,4.62962436676025,0.0,0.020833333954215,1.16525530815125,1.0,0.666666686534882,3.60075283050537
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,1.5,0.0,1.55622899532318,2.0,1.46155202388763,5.91421365737915,2.44948983192444,0.0,0.0,0.400891870260239,1.20267558097839,3.06066012382507,0.0,319.019989013672,0.0,3.31066012382507,0.0,15.0727415084839,0.0,1.0,0.0,8.6164779663086,0.66730785369873,0.0,0.75,10.1179227828979,0.0,6.44227266311646,0.5,0.0,2.20710682868958,7.0,0.0,0.0,0.0,0.5,8.85521221160889,2.34375,1.0,0.0,0.164992839097977,0.0,0.0,0.0,-0.106648869812489,1.56066012382507,6.0,0.0,-0.0220172274857759,1.0,0.0,0.0,0.0825010687112808,0.0,346.570983886719,0.0,2.0,-0.0363313965499401,0.0,0.0,1.0,337.362945556641,0.0,381.983642578125,0.0,0.0,46.0,188.636016845703,0.0,0.75,0.0,102.967315673828,0.0,1.0,0.0,0.0,6.25521373748779,0.0,0.25,38.0,0.0,0.0,0.0,3.92310404777527,0.0,0.0,1.06066012382507,0.0,0.0,4.54182052612305
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.0,0.0428372696042061,0.541674971580505,0.0,1.6918066740036,9.8449354171753,0.854574024677277,2.0,2.40685200691223,0.525110840797424,0.975118100643158,6.09222412109375,1.70914804935455,328.040008544922,0.564120888710022,5.59480619430542,0.0,23.0361614227295,0.28332856297493,3.88818764686584,0.0,16.2801055908203,0.735978245735168,0.0945765152573586,2.57175087928772,23.6704959869385,1.87254202365875,21.7807807922363,0.428571432828903,1.10182154178619,0.427579373121262,11.0769233703613,0.553838074207306,1.0,0.0,0.0,16.8799991607666,5.02422142028809,0.75,0.0,0.38379779458046,0.0215165745466948,0.0,46.5299987792969,-0.153553768992424,1.0618349313736,3.70370364189148,1.0,-0.150664940476418,3.53277564048767,0.0,6.0,0.123567394912243,6.28519821166992,634.539489746094,0.235702261328697,1.0,0.0386367365717888,1.0,0.0,1.0,691.6591796875,4.0,857.682006835938,0.0,0.0,262.0,733.721923828125,0.0833333358168602,1.92735350131989,1.0,524.53466796875,0.142258897423744,1.82243645191193,1.0,0.0,7.78435516357422,0.0,2.34208154678345,144.0,0.0,0.0,0.5,4.12189674377441,0.0,0.0277777779847383,0.550152063369751,1.0,0.666666686534882,2.99212765693665
-InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.595275402069092,0.190714806318283,1.63325119018555,1.0,2.44751119613647,11.7591485977173,2.70229744911194,3.0,3.14734530448914,1.84952402114868,1.81172013282776,7.51596832275391,3.10280632972717,784.039978027344,1.22671377658844,7.43650150299072,,18.6833953857422,0.60541707277298,5.36593198776245,,18.9928302764893,0.624947071075439,0.323538035154343,4.44936418533325,29.2060451507568,3.6977527141571,25.2652988433838,0.5,2.29166650772095,1.09919619560242,12.4567470550537,1.52478992938995,,,0.144337564706802,21.6570148468018,4.7039999961853,1.0,0.0,0.422109037637711,0.0328614637255669,0.333333343267441,51.0499992370605,-0.309886932373047,1.96519804000854,2.83111119270325,0.0,0.124199606478214,3.14734530448914,,5.0,0.0409429334104061,6.85405731201172,902.191467285156,0.136082768440247,2.0,-0.165384143590927,1.0,0.0,,1052.16345214844,3.0,1517.44091796875,0.0833333358168602,0.0,425.0,1305.22058105469,0.341746121644974,2.73729491233826,,1047.15185546875,0.58547580242157,4.53355503082275,1.0,0.0,9.65008163452148,1.0,6.39498090744019,208.0,0.0,0.0360843911767006,0.0,5.16204738616943,,0.135100573301315,1.08976674079895,,0.63245552778244,4.39117097854614
-InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,0.5,0.0370370373129845,1.30304384231567,0.0,2.95353531837463,12.9578189849854,3.47665739059448,2.0,4.24264049530029,1.68163049221039,2.02678084373474,8.69837760925293,2.55577230453491,990.02001953125,1.42042076587677,7.4766640663147,0.0,19.1344566345215,0.662008166313171,6.04701137542725,0.0,19.8306484222412,0.681207716464996,0.376480937004089,4.72607946395874,26.0517425537109,3.88240218162537,27.660737991333,0.5,2.071697473526,0.540930271148682,14.4099721908569,1.43432748317719,0.0,0.0,0.0,27.9931087493896,6.96320009231567,1.0,0.0,0.207722350955009,0.113993309438229,0.0,20.3099994659424,-0.12873138487339,0.970227897167206,3.75,1.0,0.0487277060747147,13.9952611923218,0.0,10.0,-0.024456487968564,14.2708406448364,1192.95935058594,0.367711216211319,0.0,0.00293182791210711,0.0,0.0,0.0,1365.228515625,10.0,1817.49609375,0.0,1.0,575.0,1875.41162109375,0.20412415266037,2.47874140739441,0.0,1727.71813964844,0.117851130664349,3.66945195198059,1.0,0.0,10.7063150405884,0.0,5.67989349365234,231.0,0.0,0.0,0.0,6.00955057144165,0.0,0.0641500279307365,1.02157700061798,1.0,0.0,4.48704481124878
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.0,0.0226804614067078,0.439826399087906,1.0,1.40050220489502,7.39734125137329,1.46086823940277,1.0,0.5,0.377862244844437,0.985878348350525,4.7876935005188,1.15470051765442,439.010009765625,0.564235091209412,4.13358497619629,0.0,10.3599882125854,0.214650183916092,2.5294828414917,0.0,10.1661853790283,0.765105187892914,0.097739204764366,2.08950853347778,12.3323707580566,1.45456779003143,9.16618537902832,0.5,0.595522046089172,0.353553384542465,8.10000038146973,0.319035589694977,0.0,0.0,0.0,7.33237028121948,4.0,1.0,0.0,0.0299612805247307,0.0,0.0,26.0200004577637,-0.00714539038017392,0.61237245798111,3.11111116409302,0.0,-0.0102679599076509,7.73231601715088,0.0,5.0,0.0014676081482321,5.63817358016968,518.048767089844,0.0,1.0,0.000889695598743856,2.0,0.0,0.0,547.326354980469,5.0,637.277465820312,0.0,0.0,126.0,488.340484619141,0.102062076330185,0.642228543758392,0.0,331.228759765625,0.0721687823534012,1.04188847541809,0.0,1.0,6.24855852127075,0.0,1.09341299533844,92.0,0.0,0.0,0.0,3.58316898345947,0.0,0.0320750139653683,0.321975260972977,0.0,0.0,2.66700649261475
-InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,2.87451529502869,0.158098042011261,3.53364133834839,3.0,5.81564903259277,24.8551597595215,16.7392387390137,0.0,3.01175236701965,3.44261074066162,3.73140048980713,15.5625867843628,8.3827018737793,4569.02001953125,1.98293280601501,13.8665323257446,0.0,34.5489387512207,1.41013729572296,10.1511459350586,0.0,33.9962768554688,0.676844000816345,0.529545068740845,6.88434457778931,44.4386520385742,4.19538545608521,45.6604614257812,0.5,3.26522040367126,1.89205646514893,31.0303039550781,1.74521541595459,0.0,0.0,0.176776692271233,38.6641845703125,16.6316928863525,1.0,0.0,0.286501944065094,0.249318152666092,0.0,26.2999992370605,-0.205071851611137,2.74146008491516,13.0375738143921,1.0,0.116259053349495,19.1707859039307,0.0,12.0,-0.0611844472587109,18.6885356903076,2321.62646484375,0.534517824649811,7.0,0.00548312906175852,3.0,0.0,0.0,2520.07885742188,0.0,3157.11083984375,0.0,0.0,4618.0,3101.64038085938,0.0589255653321743,4.92043304443359,1.0,2660.9443359375,0.218443363904953,6.3897385597229,7.0,0.0,21.8660202026367,0.0,6.55721378326416,1141.0,0.0,0.0,0.0,11.7496709823608,0.0,0.0441941730678082,2.71184825897217,1.0,0.5,9.44122123718262
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,0.182958841323853,1.45228886604309,0.0,2.35721158981323,8.76758480072021,0.0,2.0,2.38110160827637,1.43801152706146,1.71350407600403,5.61099052429199,0.0,192.050003051758,0.994844377040863,5.72479391098022,0.0,20.8111476898193,0.430215120315552,4.40215826034546,0.0,22.3943252563477,0.659144639968872,0.219275966286659,3.94350004196167,28.7728691101074,2.81080460548401,26.8850765228271,0.400000005960464,1.36740863323212,0.542526960372925,8.59171581268311,0.844240128993988,1.0,0.0,0.0323152802884579,17.5436458587646,2.75,0.666666686534882,0.0,0.272041648626328,0.11712346971035,0.0,71.620002746582,-0.165845021605492,1.54011297225952,1.33136093616486,1.0,0.149628207087517,3.96540641784668,0.0,5.0,-0.182315424084663,5.55315780639648,851.110656738281,0.428855359554291,0.0,0.0627093464136124,0.0,0.0,0.0,1011.07263183594,4.0,1511.94177246094,0.0680413842201233,0.0,170.0,1207.29064941406,0.383682519197464,2.80213809013367,0.0,650.422912597656,0.684640526771545,4.93283939361572,1.0,0.0,6.38743495941162,1.0,6.51542568206787,105.0,0.0,0.048472922295332,0.94494080543518,4.05389451980591,0.0,0.145005211234093,1.03281950950623,2.0,0.0,3.26986527442932
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,0.0,0.0661673992872238,1.27276432514191,0.0,2.08938550949097,10.0080718994141,0.447213590145111,4.0,6.08364343643188,1.48338282108307,1.39634561538696,6.07458591461182,1.61098504066467,205.050003051758,0.856650769710541,5.42538833618164,0.0,30.7489147186279,0.244910433888435,4.2009105682373,0.0,18.2318420410156,0.77512526512146,0.100036710500717,3.55964088439941,27.9097862243652,2.40202164649963,35.0153160095215,0.400000005960464,0.84684157371521,0.486501425504684,11.0769233703613,0.480059146881104,1.0,0.0,0.0,37.8123054504395,4.48148155212402,0.666666686534882,0.0,0.414149522781372,0.0984921529889107,0.0,46.5299987792969,-0.179846987128258,1.05193173885345,2.26843094825745,1.0,0.0126771638169885,1.0,0.0,5.0,-0.167819365859032,4.74510288238525,765.266784667969,0.331264495849609,0.0,0.161904260516167,0.0,0.0,2.0,872.808410644531,2.0,1178.14831542969,0.0,0.0,226.0,1164.56408691406,0.0555555559694767,2.37329196929932,1.0,794.781677246094,0.182469829916954,4.11451005935669,1.0,0.0,8.18619728088379,0.0,5.51226091384888,107.0,0.0,0.0,0.5,4.08468055725098,0.0,0.020833333954215,0.953509449958801,1.0,0.5,3.05700969696045
-InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,0.142857149243355,0.170400381088257,2.61138033866882,9.0,5.69771766662598,15.9493827819824,3.05166077613831,0.0,7.13593721389771,3.32676243782043,4.63077735900879,10.66823387146,2.15865564346313,2038.05004882812,3.5913724899292,8.8524751663208,0.0,30.8111476898193,1.98993325233459,7.11196231842041,0.0,28.0554981231689,0.747515738010406,1.34679663181305,6.21246337890625,35.8306770324707,4.68354272842407,39.6610488891602,0.5,3.1129903793335,0.628559231758118,18.3402652740479,2.0134174823761,0.0,0.0,0.0,42.7083549499512,9.33333301544189,1.0,0.0,0.385847330093384,0.141514807939529,0.0,,-0.0798235014081001,1.08251559734344,4.99671268463135,0.0,-0.050405390560627,8.3165111541748,0.0,3.0,-0.134456500411034,16.4871616363525,1601.94946289062,0.296023726463318,5.0,-0.0170368682593107,6.0,0.0,0.0,1829.66186523438,0.0,2444.97412109375,0.0,0.0,1086.0,2567.93286132812,0.157617628574371,2.68069767951965,1.0,2340.74169921875,0.234186708927155,4.97807788848877,4.0,0.0,14.4681510925293,0.0,6.81432247161865,403.0,1.0,0.0,0.25,9.57429885864258,1.0,0.212861090898514,1.58955371379852,2.0,0.400000005960464,7.28036165237427
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.0,0.01490711979568,0.088967464864254,0.0,0.6363884806633,5.98312759399414,0.0,2.0,0.333333343267441,0.0860826075077057,0.31819424033165,3.78769373893738,0.0,88.0400009155273,0.185819894075394,3.3650438785553,0.0,10.2689142227173,0.0298142395913601,2.30453038215637,0.0,9.35654258728027,0.529770731925964,0.0,1.4267463684082,12.4358568191528,1.30473780632019,9.10348606109619,0.400000005960464,0.333333343267441,0.115470051765442,6.125,0.0,2.0,0.0,0.0,2.66418385505676,2.51999998092651,0.666666686534882,1.0,0.198094815015793,0.0,0.0,,-0.0912953838706017,0.577350258827209,1.79999995231628,2.0,-0.0210751444101334,1.0,0.0,2.0,0.0631899237632751,2.82842707633972,256.398010253906,0.0,0.0,-0.0779722630977631,0.0,0.0,0.0,272.112457275391,2.0,321.285400390625,0.0,0.0,62.0,212.157257080078,0.0833333358168602,0.81649661064148,0.0,53.5209732055664,0.16666667163372,0.760079681873322,0.0,0.0,3.94355487823486,0.0,1.13807117938995,58.0,0.0,0.0,0.200000002980232,2.00511074066162,0.0,0.0166666675359011,0.118306443095207,0.0,0.0,1.24973106384277
-InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,1.17047572135925,0.108837112784386,2.10364699363708,1.0,2.76106548309326,11.7591485977173,5.01582050323486,3.0,3.30192732810974,2.38561940193176,2.21726036071777,7.51596832275391,4.5214262008667,985.02001953125,1.34949052333832,7.44143295288086,0.0,17.1344566345215,0.802255868911743,5.27386426925659,0.0,17.9965553283691,0.804174184799194,0.429923564195633,4.79595565795898,26.8272018432617,3.64696288108826,25.1627388000488,0.444444447755814,2.4912314414978,1.18406677246094,12.4567470550537,1.68680465221405,0.0,0.0,0.144337564706802,21.9965553283691,4.7039999961853,0.800000011920929,0.0,0.221784844994545,0.0625,0.0,,-0.0921007469296455,1.94968259334564,2.83111119270325,0.0,-0.0378637462854385,3.24283146858215,0.0,6.0,0.0082508884370327,9.20227718353271,1111.56408691406,0.164266422390938,5.0,-0.0330193378031254,0.0,0.0,0.0,1295.2197265625,3.0,1856.58715820312,0.0,0.0,425.0,1763.73461914062,0.116153903305531,2.73131132125854,1.0,1356.21643066406,0.347887694835663,4.94963073730469,1.0,0.0,10.4247560501099,1.0,6.79439353942871,223.0,0.0,0.0,0.0,5.76529026031494,0.0,0.0420984588563442,1.29027354717255,0.0,0.0,4.81444072723389
-InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,0.0,0.0933028012514114,1.81097424030304,1.0,3.57219219207764,14.9138488769531,0.783501863479614,2.0,3.92513632774353,1.92012345790863,2.26736545562744,9.34155368804932,1.22089838981628,776.080017089844,1.37162125110626,9.11740112304688,0.0,34.0733184814453,0.754760503768921,7.18844079971313,0.0,26.2200984954834,0.694987177848816,0.464842200279236,5.39546060562134,43.5361862182617,4.07628583908081,48.9999122619629,0.5,2.67729735374451,0.707448959350586,16.3718814849854,2.02689647674561,0.0,0.0,0.0134987309575081,40.5771141052246,6.40582704544067,1.0,0.333333343267441,0.594916343688965,0.168842926621437,0.0,,-0.272082686424255,2.36467933654785,3.62130188941956,1.0,-0.108447074890137,3.92513632774353,3.0,5.0,0.0903846770524979,8.69380855560303,1183.64111328125,0.786957681179047,2.0,-0.00165700307115912,2.0,0.0,1.0,1387.61462402344,4.0,1940.05639648438,0.0,1.0,797.0,1992.6435546875,0.138888895511627,4.44852209091187,0.0,1578.6201171875,0.272249013185501,6.05244159698486,1.0,0.0,11.2944574356079,0.0,7.99207496643066,317.0,2.0,0.0,0.0,6.34039735794067,0.0,0.0541300922632217,1.52401638031006,1.0,0.0,4.85109949111938
-InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,0.0,0.173508182168007,2.62685322761536,6.0,4.4887170791626,15.5791397094727,1.84706079959869,3.0,2.18224716186523,2.93938231468201,3.46676063537598,10.6269588470459,0.689297556877136,1563.06994628906,2.03283381462097,9.61647987365723,0.0,40.0544090270996,1.43963015079498,7.83062505722046,0.0,30.4227561950684,0.714452743530273,0.828609704971313,6.96333885192871,46.2907791137695,4.74748420715332,45.3567276000977,0.5,3.71878933906555,0.899398744106293,16.84375,2.51125693321228,0.0,0.0,0.0294627826660872,59.1927146911621,7.2664361000061,1.0,0.5,0.54921168088913,0.100940354168415,0.5,,-0.318835407495499,1.66026616096497,3.75308632850647,0.0,-0.0384028926491737,8.59684944152832,0.0,5.0,0.102309867739677,11.1509618759155,1584.39526367188,0.260110020637512,3.0,-0.000936301541514695,4.0,0.0,2.0,1869.89819335938,3.0,2677.78686523438,0.246399641036987,1.0,1000.0,2576.9951171875,0.373366594314575,3.5301513671875,2.0,2571.51806640625,0.523883938789368,6.55422782897949,0.0,0.0,14.0835390090942,0.0,8.4313440322876,354.0,2.0,0.0899223908782005,0.0,8.34843254089355,0.0,0.128707602620125,1.63130581378937,0.0,0.0,6.50120544433594
-InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.5,0.0907718539237976,1.91883623600006,0.0,3.66609668731689,16.3280620574951,2.46885371208191,4.0,3.91424512863159,2.21772146224976,2.33588099479675,10.335259437561,2.92173647880554,1059.05004882812,1.64509081840515,9.81021308898926,0.0,39.7489128112793,0.989488005638123,7.67780923843384,0.0,28.2318420410156,0.707413196563721,0.515265464782715,5.86328792572021,43.906063079834,4.49943161010742,48.3447151184082,0.5,3.01444935798645,1.05220520496368,18.3402652740479,1.9277560710907,1.0,0.0,0.0279508493840694,43.8848533630371,7.71349859237671,1.0,0.0,0.423472315073013,0.145252838730812,0.0,46.5299987792969,-0.185796201229095,2.07462286949158,4.30839014053345,1.0,-0.103609539568424,8.69190216064453,0.0,10.0,0.134018659591675,15.5898456573486,1536.28918457031,0.733301997184753,2.0,0.0234984494745731,1.0,0.0,2.0,1787.08056640625,8.0,2507.5107421875,0.0,0.0,993.0,2666.365234375,0.16666667163372,4.58840990066528,1.0,2432.45239257812,0.25,6.98256731033325,1.0,0.0,13.7276496887207,0.0,9.56938934326172,337.0,0.0,0.0,0.333333343267441,7.54888582229614,0.0,0.0555555559694767,1.61715066432953,1.0,0.81649661064148,6.05113124847412
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.451168537139893,0.0447789765894413,1.65428960323334,4.0,3.13706588745117,13.5436058044434,5.12322807312012,3.0,3.30192732810974,2.10011291503906,2.1685688495636,8.68860054016113,3.27953839302063,1138.0400390625,1.4793416261673,6.6829719543457,,27.6216793060303,0.801738023757935,5.77849531173706,,21.446569442749,0.773344218730927,0.354189842939377,4.55618572235107,26.8893165588379,3.67804598808289,35.5335540771484,0.428571432828903,2.2061812877655,0.403632521629333,16.0555553436279,1.09092390537262,,,0.0,36.8369598388672,8.22684288024902,0.75,0.0,0.433464467525482,0.088229551911354,0.0,29.5400009155273,-0.272866606712341,0.816229462623596,3.99583768844604,1.0,0.0924912318587303,6.41050004959106,,4.0,-0.09268007427454,11.7720756530762,1180.94067382812,0.252697080373764,3.0,0.0607315376400948,2.0,,,1337.33093261719,3.0,1782.46008300781,0.0,,569.0,2004.66821289062,0.0680413842201233,2.43504238128662,,1867.35388183594,0.135508760809898,4.17402601242065,1.0,0.0,11.9580812454224,0.0,6.2009449005127,199.0,0.0,0.0,0.0,6.6851634979248,,0.0240562614053488,1.07702970504761,,0.25,4.27240991592407
-InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,0.333333343267441,0.951298296451569,3.86199474334717,1.0,4.51534080505371,13.2925291061401,1.84957933425903,3.0,3.78929138183594,4.3005895614624,3.02415728569031,8.29334831237793,2.58640933036804,655.049987792969,1.74781429767609,8.84394073486328,0.0,35.3344345092773,1.05126416683197,7.66134548187256,0.0,25.0662136077881,0.818414568901062,0.541323840618134,6.22451829910278,41.242805480957,4.30947589874268,42.958797454834,0.428571432828903,2.95137143135071,1.73357236385345,13.0050001144409,1.57623195648193,0.0,0.0,0.176776692271233,43.4339790344238,3.76470589637756,0.75,0.0,0.344547629356384,0.511588871479034,0.0,,-0.163417145609856,2.44306230545044,1.59933364391327,2.0,0.133929923176765,1.79389321804047,0.0,6.0,-0.233697444200516,8.43566703796387,1334.72875976562,1.09219539165497,2.0,0.173172414302826,1.0,0.0,2.0,1662.33947753906,3.0,2409.38549804688,0.487938940525055,1.0,542.0,2202.01806640625,1.03428184986115,5.82714796066284,0.0,1665.06970214844,2.47626256942749,9.2583703994751,2.0,0.0,11.4706544876099,0.0,13.1276941299438,226.0,0.0,0.425698399543762,0.25,6.40211963653564,0.0,0.481943398714066,3.17748928070068,2.0,0.0,6.28722429275513
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,2.18948459625244,16.0753898620605,0.0,8.60579872131348,12.8009653091431,0.0,0.0,5.08567523956299,26.106128692627,6.59653854370117,7.70324802398682,0.0,304.070007324219,4.82770586013794,8.45464515686035,0.0,70.9892730712891,3.05369520187378,8.77745246887207,0.0,32.6621627807617,0.558619022369385,1.55455756187439,7.15872097015381,73.9405517578125,5.42301988601685,144.78271484375,0.5,3.6037712097168,2.70293641090393,12.055401802063,2.03003001213074,0.0,0.0,0.324377715587616,118.978088378906,2.93877553939819,1.0,0.0,0.302197933197021,2.69271945953369,0.0,0.0,-0.00938520021736622,2.61046195030212,0.900890529155731,0.0,-0.0841009095311165,1.0,0.0,4.0,-0.153267174959183,4.47979211807251,2293.88208007812,2.42120456695557,0.0,0.0142642995342612,2.0,0.0,7.0,3031.349609375,0.0,5338.248046875,0.179558381438255,0.0,388.0,5204.19580078125,0.786638617515564,8.76909351348877,0.0,2816.2841796875,2.36799788475037,15.9072532653809,2.0,0.0,13.3240051269531,0.0,26.2001781463623,166.0,0.0,0.137066692113876,0.0,7.55035066604614,0.0,0.685173511505127,9.21094512939453,0.0,0.0,8.28638744354248
-InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,0.0,0.0643754005432129,0.92309421300888,0.0,2.07590556144714,10.7151784896851,0.646330416202545,3.0,3.87917613983154,1.03878808021545,1.26468169689178,6.50290775299072,1.85053586959839,302.049987792969,0.750403881072998,6.11259078979492,0.0,31.7489147186279,0.359954923391342,4.42175436019897,0.0,19.2318420410156,0.953249633312225,0.132234662771225,2.827956199646,29.5739707946777,2.205730676651,31.6162414550781,0.5,1.2748931646347,0.582126975059509,12.0714282989502,0.5791956782341,1.0,0.0,0.0,27.5642414093018,5.18559551239014,1.0,0.0,0.414854943752289,0.0600924119353294,0.0,46.5299987792969,-0.15866807103157,1.26007962226868,3.59183669090271,1.0,-0.177628308534622,1.65096366405487,0.0,6.0,0.185659170150757,6.58555555343628,776.630920410156,0.353553384542465,1.0,-0.0368339642882347,1.0,0.0,2.0,861.397155761719,3.0,1109.24572753906,0.0,0.0,316.0,1002.97418212891,0.0680413842201233,2.51532387733459,1.0,695.629150390625,0.184195280075073,2.44182443618774,1.0,0.0,8.84089851379395,0.0,3.46788930892944,168.0,0.0,0.0,0.5,4.60551023483276,0.0,0.0240562614053488,0.849579513072968,1.0,0.666666686534882,3.51669716835022
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.0,0.0,0.0838525518774986,0.0,0.522910177707672,6.56891393661499,0.0,0.0,0.333333343267441,0.154426276683807,0.230205103754997,3.62589764595032,0.0,113.059997558594,0.211977556347847,3.3650438785553,0.0,21.6954574584961,0.0,1.32136726379395,2.0,11.3642997741699,0.445820510387421,0.0,0.666666686534882,17.5062026977539,0.666666686534882,9.94690418243408,0.400000005960464,0.0,0.335410207509995,8.0,0.0,0.0,0.0,0.0,7.67194080352783,3.9375,0.666666686534882,1.0,0.127752795815468,0.0,0.0,149.360000610352,-0.081574983894825,0.81649661064148,7.19999980926514,0.0,-0.00648657139390707,0.0,0.0,0.0,0.0625286996364594,0.0,463.039764404297,0.0,0.0,-0.0573898293077946,0.0,0.0,0.0,444.935516357422,0.0,444.795806884766,0.0,0.0,74.0,293.127532958984,0.0,0.577350258827209,0.0,228.941986083984,0.0,0.333333343267441,2.0,0.0,5.68328142166138,0.0,0.666666686534882,56.0,2.0,0.0,0.0,2.59164071083069,0.0,0.0,0.167705103754997,0.0,0.0,1.84164083003998
-InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,8.62070846557617,0.257648050785065,10.2175445556641,6.0,14.0400400161743,49.6367340087891,16.1263046264648,0.0,0.0,12.8930768966675,10.3356018066406,30.7581310272217,35.9142837524414,18210.1796875,6.7848014831543,29.67991065979,0.0,79.5259628295898,4.0680136680603,23.9019260406494,0.0,78.1329498291016,,2.3083975315094,19.3440189361572,120.710205078125,14.743631362915,148.128128051758,0.479999989271164,10.0000848770142,3.93277454376221,58.5696296691895,6.86442995071411,5.0,0.0,0.19832518696785,161.290588378906,25.0956726074219,0.923076927661896,0.0,2.41405749320984,0.69092470407486,4.57831048965454,,-1.02771043777466,7.14507865905762,14.5880489349365,2.0,-0.511655390262604,7.85652256011963,0.0,4.0,0.242509827017784,33.2530250549316,4781.43408203125,2.01844692230225,12.0,0.259362131357193,20.0,0.0,0.0,5630.22021484375,0.0,8122.3515625,0.0,1.0,20549.0,9444.3603515625,0.126311302185059,15.0467081069946,9.0,10029.58203125,0.620830178260803,24.0956211090088,3.0,0.0,41.5266075134277,0.0,35.5588073730469,2593.0,0.0,0.0,2.57018876075745,23.4467678070068,0.0,0.0729258581995964,7.03544282913208,3.0,7.85780143737793,19.9492092132568
-InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,0.0769230797886848,0.0215165745466948,0.451420277357101,4.0,2.08288264274597,13.3804693222046,2.83364534378052,2.0,2.40685200691223,0.458333313465118,1.1821516752243,8.6850700378418,1.29867160320282,919.049987792969,0.748760044574738,6.91388463973999,0.0,21.4578647613525,0.382964849472046,5.45201110839844,0.0,20.3249225616455,0.761473953723907,0.19477005302906,3.80665445327759,26.0400447845459,2.85095953941345,27.7602214813232,0.461538463830948,1.79790842533112,0.231216385960579,16.0555553436279,1.27131330966949,0.0,0.0,0.0,23.9298534393311,8.99173545837402,0.857142865657806,0.0,0.642045915126801,0.0246471762657166,0.142857149243355,,-0.395910680294037,0.804737865924835,5.68047332763672,3.0,0.0619498901069164,4.98904466629028,0.0,3.0,0.0142170591279864,9.0792064666748,817.49853515625,0.235702261328697,4.0,0.10186567902565,2.0,0.0,0.0,884.193603515625,3.0,1082.75354003906,0.0,0.0,721.0,1072.11938476562,0.0833333358168602,2.04044008255005,2.0,891.766784667969,0.096225045621395,2.58874797821045,2.0,0.0,10.6406850814819,0.0,3.03473854064941,336.0,0.0,0.0,0.142857149243355,5.98922491073608,0.0,0.0215165745466948,0.430390179157257,2.0,1.06904494762421,3.70395278930664
-InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,0.0,0.0930871739983559,0.734743475914001,1.0,1.93553447723389,10.1293916702271,0.0,0.0,4.38093566894531,0.678908050060272,1.18822312355042,6.70270872116089,0.0,547.059997558594,0.659703195095062,6.04317855834961,0.0,16.1599273681641,0.368951231241226,4.41835975646973,0.0,16.4956665039062,0.836702227592468,0.188490182161331,3.76251220703125,20.9632377624512,2.16770505905151,21.6589641571045,0.5,1.62332665920258,0.436728298664093,10.5155553817749,0.850607395172119,0.0,0.0,0.0,21.0708179473877,4.24489784240723,1.0,1.5,0.36295560002327,0.0448895953595638,0.0,,-0.150970920920372,1.0157356262207,2.53439998626709,1.0,0.119083762168884,0.819827675819397,0.0,0.0,-0.367018163204193,4.89979791641235,766.474060058594,0.19245009124279,1.0,0.246673852205276,3.0,0.0,0.0,889.276672363281,0.0,1091.3017578125,0.0,0.0,306.0,1053.43530273438,0.222222223877907,1.94976723194122,0.0,800.268310546875,0.344829142093658,3.41397762298584,2.0,1.0,7.6180419921875,1.0,3.68028807640076,178.0,2.0,0.0,0.0,4.55460119247437,0.0,0.0853830575942993,0.62560361623764,0.0,0.0,3.52444648742676
-InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,3.21792125701904,0.919857561588287,10.1143884658813,13.0,14.7712125778198,37.2664909362793,12.9379262924194,0.0,34.8324012756348,12.975754737854,12.1254825592041,24.9674968719482,21.8418560028076,13732.099609375,8.87255191802979,22.7149143218994,0.0,59.330207824707,6.41000366210938,19.882884979248,0.0,62.8120269775391,0.838832795619965,4.71031808853149,17.3329181671143,92.1873321533203,13.3954973220825,109.175727844238,0.5,10.2548580169678,2.58977150917053,41.6288070678711,7.71327543258667,0.0,0.0,0.0,117.448631286621,18.5077667236328,1.0,0.0,1.50054204463959,0.661710023880005,2.69164729118347,,-0.788875102996826,3.81543040275574,9.10374546051025,1.0,-0.119252011179924,13.6295986175537,0.0,1.0,0.304907441139221,47.6883773803711,4053.92041015625,1.08385252952576,5.0,-0.143466517329216,22.0,0.0,0.0,4873.24755859375,0.0,7144.12158203125,0.174792468547821,1.0,11085.0,7900.41064453125,0.562429130077362,9.6259937286377,7.0,8123.552734375,1.15940546989441,16.4267921447754,2.0,0.0,33.7061424255371,0.0,22.7113475799561,1859.0,0.0,0.174792468547821,0.16666667163372,20.9154663085938,0.0,0.498836576938629,6.30499792098999,2.0,1.70726346969604,17.816722869873
-InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,2.28942847251892,0.560620844364166,3.899409532547,0.0,5.60309886932373,18.9493827819824,4.30509662628174,3.0,4.77054214477539,2.8157069683075,3.1741464138031,12.2692050933838,4.86576175689697,1951.0400390625,1.51287472248077,11.8348093032837,0.0,28.6833953857422,0.737823605537415,9.63742923736572,0.0,29.8266448974609,0.530386328697205,0.480643481016159,7.50839185714722,42.5973892211914,5.05591869354248,42.3726615905762,0.461538463830948,2.95549368858337,2.06621527671814,20.7270412445068,2.33349704742432,0.0,0.0,0.288675129413605,40.4799346923828,8.16326522827148,0.857142865657806,0.0,0.502260327339172,1.00335776805878,0.200000002980232,59.3199996948242,-0.24014288187027,2.71531772613525,4.37950420379639,1.0,-0.0226655192673206,12.5511426925659,0.0,11.0,0.0870278626680374,15.3599691390991,1603.03796386719,1.13627588748932,4.0,-0.17551426589489,1.0,0.0,0.0,1894.60546875,9.0,2511.3779296875,0.910683631896973,0.0,1791.0,2329.46630859375,1.1217850446701,5.98103332519531,2.0,2065.29345703125,1.34208381175995,7.97088813781738,1.0,0.0,15.5228118896484,0.0,8.71452522277832,567.0,0.0,0.866025388240814,0.0,8.70123195648193,0.0,0.601240515708923,4.26772594451904,1.0,0.534522473812103,7.81001901626587
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0,0.0665826052427292,0.971701979637146,0.0,1.7045065164566,7.56047773361206,0.0,3.0,2.38110160827637,0.813612163066864,1.08658933639526,4.75321865081787,0.0,79.0299987792969,0.433317959308624,3.95757436752319,0.0,25.7854957580566,0.216540738940239,3.25214004516602,0.0,14.0696601867676,0.664060056209564,0.0380355231463909,2.55553245544434,20.9731349945068,1.23876953125,25.0427951812744,0.400000005960464,0.652908384799957,0.389826834201813,8.10000038146973,0.19245009124279,0.0,0.0,0.0,24.8331432342529,3.40828394889832,0.666666686534882,0.0,0.156838670372963,0.0818317085504532,0.0,23.7900009155273,-0.0218074358999729,0.607487261295319,1.75,0.0,-0.0151198050007224,2.94168281555176,0.0,5.0,-0.108632676303387,6.4474196434021,588.423583984375,0.19245009124279,0.0,0.0678894370794296,0.0,0.0,2.0,652.109436035156,3.0,824.450744628906,0.0,0.0,112.0,703.993286132812,0.0680413842201233,1.53953051567078,0.0,316.796356201172,0.184195280075073,2.45907616615295,0.0,0.0,6.44705104827881,0.0,2.35705637931824,74.0,0.0,0.0,0.0,3.35151720046997,0.0,0.0240562614053488,0.75816535949707,0.0,0.0,2.52286243438721
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0,2.54049110412598,16.9049129486084,1.0,9.41585636138916,13.0854215621948,0.0,0.0,7.38313722610474,28.0790271759033,7.61427307128906,8.27572727203369,0.0,535.059997558594,5.89081382751465,9.15251350402832,0.0,64.2765197753906,4.16053533554077,9.63646221160889,0.0,32.7104225158691,0.616876184940338,2.56172347068787,8.21460342407227,74.0370788574219,6.56834268569946,139.927490234375,0.333333343267441,4.79024696350098,2.75688409805298,11.7959184646606,3.16466569900513,0.0,0.0,0.324377715587616,113.313598632812,2.86127543449402,0.5,0.0,0.254131346940994,2.70829272270203,0.0,0.0,-0.00357348960824311,2.68646693229675,0.855424344539642,0.0,-0.103815689682961,1.88988161087036,0.0,4.0,-0.12751305103302,7.7707200050354,2413.42651367188,2.41360354423523,0.0,0.0828616917133331,2.0,0.0,6.0,3243.2490234375,0.0,5806.5712890625,0.279751896858215,0.0,448.0,5480.29931640625,0.970098853111267,9.02845096588135,0.0,3404.0166015625,2.74808025360107,16.5834712982178,2.0,0.0,13.4745693206787,0.0,27.8911323547363,198.0,0.0,0.230051502585411,0.0,8.04552745819092,0.0,0.845332324504852,9.48432064056396,0.0,0.0,8.9014196395874
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.0,0.280443072319031,2.09020113945007,0.0,4.03639268875122,10.4138488769531,1.31037068367004,3.0,5.77347040176392,2.26133227348328,3.20356154441833,7.22034692764282,1.62648916244507,319.049987792969,2.00973010063171,7.00652360916138,0.0,28.7499504089355,1.21293890476227,5.68994283676147,0.0,24.6759738922119,0.883607804775238,0.850699126720428,5.03026342391968,44.8041610717773,4.19219064712524,31.5877819061279,0.5,2.84533095359802,0.875813603401184,10.1730108261108,2.11367774009705,0.0,0.0,0.0,24.2846279144287,3.78559994697571,1.0,0.333333343267441,0.312437683343887,0.0916666686534882,0.0,,-0.164254426956177,1.24401688575745,1.8512396812439,2.0,-0.00729036005213857,1.65096366405487,0.0,5.0,-0.105811543762684,7.05972480773926,1284.7685546875,0.16666667163372,1.0,0.178751662373543,0.0,0.0,0.0,1541.76293945312,3.0,2214.49047851562,0.096225045621395,0.0,341.0,1876.92956542969,0.355904757976532,2.43835973739624,0.0,1328.30102539062,0.584163963794708,3.9429612159729,1.0,0.0,9.48421573638916,0.0,5.56265640258789,203.0,0.0,0.1875,0.0,6.03607511520386,2.0,0.280807912349701,1.4838535785675,1.0,0.0,5.46184968948364
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,4.03000020980835,0.0,1.73205077648163,0.0,98.2289352416992,0.0,0.0,0.0,16.2570877075195,0.515992939472198,0.0,0.0,83.5319900512695,0.0,0.0,0.5,0.0,2.5250928401947,4.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,1.0,0.0,0.113729648292065,0.0,0.0,0.0,-0.084744393825531,0.577350258827209,,0.0,0.0278795715421438,0.0,0.0,0.0,0.0,0.0,284.861633300781,0.0,0.0,0.0,0.0,0.0,1.0,242.417053222656,0.0,168.016525268555,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.6391658782959,0.0,0.0,9.0,0.0,0.0,0.0,2.92244052886963,0.0,0.0,0.0,0.0,0.0,4.79835081100464
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.595275402069092,0.0365953594446182,0.697168111801147,1.0,1.68543088436127,10.5520420074463,0.819827675819397,0.0,2.38110160827637,0.655602872371674,1.23819923400879,6.61339235305786,3.46729731559753,718.059997558594,0.682373344898224,5.96255350112915,0.0,23.5126934051514,0.463609933853149,3.63973236083984,0.0,17.6135902404785,0.866917252540588,0.144208952784538,3.40121817588806,25.9030170440674,2.16166663169861,21.7315120697021,0.5,1.70418262481689,0.533665716648102,12.0714282989502,0.670489072799683,0.0,0.0,0.0,25.4038944244385,5.77777767181396,1.0,4.0612621307373,0.360783010721207,0.0,0.0,,-0.337742358446121,1.10517168045044,4.3878116607666,0.0,0.359437346458435,0.0,0.0,0.0,-0.39618182182312,1.07456994056702,820.031860351562,0.0,4.0,0.28693875670433,1.0,0.0,1.0,895.083557128906,0.0,1123.84509277344,0.0,0.0,319.0,1023.17156982422,0.0680413842201233,1.30262875556946,0.0,886.213745117188,0.164266422390938,2.45553708076477,2.0,0.0,9.39012813568115,2.0,2.7310836315155,166.0,3.0,0.0,0.0,5.11545133590698,0.0,0.0180421955883503,0.485017627477646,0.0,0.0,3.60706901550293
-InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,0.0833333358168602,0.054755475372076,3.58294439315796,0.0,3.88025116920471,15.4578189849854,2.95115184783936,4.0,3.34162521362305,4.0894718170166,2.91906452178955,9.9520378112793,1.8851683139801,949.049987792969,1.80698800086975,9.26991653442383,0.0,45.687198638916,0.958912312984467,6.95325899124146,0.0,29.1835803985596,0.67983466386795,0.684352219104767,5.71030807495117,61.3218421936035,4.30807209014893,45.0387916564941,0.5,2.70415639877319,2.2430944442749,17.3553714752197,2.21941924095154,0.0,0.0,0.420848786830902,56.085033416748,7.51300716400146,1.0,0.0,0.43133157491684,0.326477825641632,0.100000001490116,18.4599990844727,-0.241818204522133,2.20383214950562,4.48753452301025,0.0,-0.00276222778484225,8.69190216064453,0.0,10.0,0.0342177674174309,15.6241292953491,1633.5625,0.38490018248558,1.0,0.0553606562316418,0.0,0.0,3.0,1902.03674316406,8.0,2643.697265625,0.0,0.0,932.0,2704.96557617188,0.16666667163372,3.37696051597595,2.0,2513.65771484375,0.214076176285744,5.78261709213257,0.0,0.0,13.9143295288086,0.0,7.50969409942627,376.0,0.0,0.0,0.0,7.43434476852417,0.0,0.0555555559694767,2.23351287841797,0.0,0.0,6.88988399505615
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,0.0,3.18710446357727,17.6573753356934,1.0,10.0797109603882,13.5330152511597,0.0,0.0,12.9486093521118,29.6060199737549,8.34370040893555,8.77572727203369,0.0,619.070007324219,6.72481441497803,9.94612407684326,0.0,66.0509872436523,5.05574607849121,10.3291788101196,0.0,35.3746070861816,0.68558406829834,3.38407611846924,8.91876316070557,76.7012634277344,7.42002296447754,143.923767089844,0.333333343267441,5.76198387145996,2.91401886940002,11.6370506286621,4.07086277008057,0.0,0.0,0.324377715587616,115.977783203125,2.68698358535767,0.5,0.0,0.419459044933319,2.77244281768799,0.0,12.5299997329712,-0.074646882712841,2.89746475219727,0.79778391122818,0.0,-0.100369319319725,0.0,0.0,2.0,-0.0783612951636314,4.0,2440.63012695312,2.50705695152283,0.0,0.0778457894921303,4.0,0.0,6.0,3334.74438476562,0.0,5913.23291015625,0.319035589694977,0.0,520.0,5680.6748046875,1.53473019599915,9.5228672027588,1.0,3583.46484375,3.69101715087891,17.3216762542725,2.0,0.0,13.8828172683716,0.0,29.225736618042,228.0,0.0,0.275412440299988,0.0,8.51693153381348,0.0,1.21997487545013,9.88798713684082,0.0,0.0,9.5818338394165
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,1.5,0.0,1.55622899532318,2.0,1.46155202388763,5.91421365737915,2.44948983192444,0.0,0.0,0.400891870260239,1.20267558097839,3.06066012382507,0.0,319.019989013672,0.0,3.31066012382507,0.0,15.0727415084839,0.0,1.0,0.0,8.6164779663086,0.66730785369873,0.0,0.75,10.1179227828979,0.0,6.44227266311646,0.5,0.0,2.20710682868958,7.0,0.0,0.0,0.0,0.5,8.85521221160889,2.34375,1.0,0.0,0.164992839097977,0.0,0.0,0.0,-0.106648869812489,1.56066012382507,6.0,0.0,-0.0220172274857759,1.0,0.0,0.0,0.0825010687112808,0.0,346.570983886719,0.0,2.0,-0.0363313965499401,0.0,0.0,1.0,337.362945556641,0.0,381.983642578125,0.0,0.0,46.0,188.636016845703,0.0,0.75,0.0,102.967315673828,0.0,1.0,0.0,0.0,6.25521373748779,0.0,0.25,38.0,0.0,0.0,0.0,3.92310404777527,0.0,0.0,1.06066012382507,0.0,0.0,4.54182052612305
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.0,0.0,0.825392305850983,7.0,2.9258987903595,8.81155490875244,1.51917147636414,0.0,0.0,0.962945997714996,2.08011984825134,5.8425350189209,0.333333343267441,709.030029296875,1.43685436248779,4.51760244369507,0.0,19.2622108459473,0.983522832393646,3.44858479499817,0.0,16.1702175140381,0.731394648551941,0.418756365776062,2.5710232257843,21.2254848480225,1.70877695083618,20.8344020843506,0.428571432828903,1.19206821918488,0.223606795072556,10.0833330154419,0.485702246427536,0.0,0.0,0.0,14.5020313262939,5.61224508285522,0.75,0.0,0.208221346139908,0.0559016987681389,0.0,,-0.177005678415298,0.402368932962418,3.515625,0.0,0.144118443131447,8.68816184997559,0.0,0.0,-0.0687424167990685,2.55709981918335,784.076599121094,0.117851130664349,4.0,-0.00669821258634329,4.0,0.0,0.0,831.910400390625,0.0,961.127075195312,0.0,1.0,206.0,1049.89172363281,0.0,1.02022004127502,0.0,608.254516601562,0.0,1.37377345561981,1.0,0.0,8.529953956604,0.0,1.54044008255005,130.0,0.0,0.0,0.0,5.74569129943848,1.0,0.0,0.577858865261078,1.0,0.0,4.31544828414917
-InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,1.41252958774567,0.113803200423717,3.50545406341553,3.0,5.20592308044434,17.7422771453857,5.77135133743286,3.0,5.9316611289978,2.65460801124573,3.02591371536255,11.4840421676636,5.83828783035278,2257.06005859375,1.62491834163666,9.79503440856934,0.0,27.8178520202637,0.915609657764435,8.79161262512207,0.0,28.0445728302002,0.778353750705719,0.490573167800903,6.72612142562866,39.2625007629395,4.59790468215942,44.0101127624512,0.454545468091965,2.92516112327576,1.21936345100403,20.3136005401611,1.93724417686462,0.0,0.0,0.144337564706802,46.190746307373,9.08734703063965,0.833333313465118,0.333333343267441,0.602609217166901,0.237589150667191,0.57235711812973,,-0.282973170280457,1.83119428157806,4.60117721557617,1.0,0.0534510537981987,3.34538722038269,0.0,5.0,-0.342015713453293,9.95123195648193,1505.16125488281,0.46597146987915,4.0,0.544021427631378,4.0,0.0,0.0,1739.03552246094,3.0,2417.63452148438,0.117851130664349,0.0,1387.0,2426.97827148438,0.210300281643867,4.75842714309692,3.0,2149.87646484375,0.367546856403351,7.37516307830811,1.0,0.0,15.1410646438599,0.0,8.31999588012695,437.0,2.0,0.0481125228106976,0.0,8.41655445098877,0.0,0.0721687823534012,2.90659403800964,1.0,0.75,6.38476419448853
-InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,0.408528983592987,0.0730204954743385,2.58987092971802,6.0,5.01460123062134,17.2422771453857,4.23978900909424,0.0,6.38240623474121,2.71071481704712,3.84466648101807,11.027606010437,3.93523001670837,1895.06005859375,2.14187836647034,9.01656055450439,0.0,39.5239028930664,1.45473980903625,6.73872137069702,0.0,30.0072345733643,0.963180243968964,0.847343504428864,5.82631206512451,38.4522018432617,3.69288873672485,39.2750930786133,0.466666668653488,2.64937853813171,0.999350070953369,21.043478012085,1.58150470256805,0.0,0.0,0.0,45.6403388977051,11.5362663269043,0.875,0.0,0.419388145208359,0.0581814795732498,0.0,80.6999969482422,-0.0960025191307068,1.24198162555695,7.18367338180542,1.0,-0.0349220894277096,5.75488233566284,0.0,4.0,-0.184261217713356,13.1906394958496,1591.19213867188,0.212690398097038,5.0,0.00995975360274315,5.0,0.0,1.0,1750.13720703125,0.0,2210.35717773438,0.0,0.0,1350.0,2331.06860351562,0.0555555559694767,2.55430054664612,1.0,2223.56665039062,0.182469829916954,4.82684516906738,4.0,0.0,15.6354246139526,0.0,5.99905204772949,489.0,1.0,0.0,0.25,9.55563259124756,1.0,0.0360843911767006,1.61959934234619,2.0,0.400000005960464,7.57154893875122
-InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,1.13389337062836,0.0932705029845238,2.16108584403992,5.0,4.49201726913452,17.5791397094727,6.1673264503479,2.0,2.10257887840271,2.16405510902405,3.08753371238708,11.3971967697144,2.88597559928894,2049.05004882812,2.13424253463745,10.6070957183838,0.0,33.2256278991699,1.12639367580414,7.52967262268066,0.0,33.9975662231445,0.849436104297638,0.688834369182587,5.7846508026123,41.987621307373,4.62201595306396,42.4368362426758,0.5,2.99884748458862,1.65282416343689,20.3136005401611,2.08542537689209,0.0,0.0,0.25,40.8866729736328,9.62975788116455,1.0,0.0,0.485722661018372,0.277777791023254,0.965489387512207,63.9700012207031,-0.362083852291107,2.33649563789368,6.68244552612305,0.0,0.186341911554337,10.4750785827637,0.0,5.0,-0.0424199961125851,12.3311290740967,1590.98645019531,0.516346037387848,4.0,-0.119259305298328,6.0,0.0,0.0,1787.86242675781,4.0,2380.26635742188,0.0,0.0,1515.0,2302.57055664062,0.16666667163372,3.5387556552887,3.0,2025.26916503906,0.218443363904953,4.65104818344116,0.0,0.0,15.0770893096924,0.0,5.66813182830811,519.0,0.0,0.0,0.0,8.88961791992188,0.0,0.111111111938953,1.88816690444946,1.0,1.10520946979523,7.49029874801636
-InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,0.355689316987991,0.0788334086537361,3.54669260978699,2.0,5.73694658279419,16.3280620574951,3.3372859954834,3.0,7.13593721389771,3.33801746368408,4.12018251419067,10.3979959487915,3.42695283889771,1059.07995605469,1.95054578781128,9.54901599884033,1.0,45.3632659912109,1.23035418987274,7.71520471572876,0.0,40.1349906921387,0.895379424095154,0.727717161178589,6.36672449111938,55.0638046264648,4.37340593338013,61.4093551635742,0.454545468091965,3.2591712474823,1.42041003704071,18.3402652740479,2.07237887382507,0.0,1.0,0.111803397536278,52.1640510559082,7.71349859237671,0.833333313465118,0.0,0.690035998821259,0.147585853934288,1.85314404964447,,-0.507993102073669,2.05425262451172,4.30839014053345,1.0,0.295601844787598,2.67153358459473,0.0,6.0,-0.150184988975525,8.54165935516357,1349.99365234375,0.393802672624588,5.0,0.0664825364947319,0.0,0.0,1.0,1568.03271484375,3.0,2202.57666015625,0.0,0.0,1075.0,2285.8232421875,0.113402299582958,4.31266307830811,4.0,1905.16931152344,0.335741549730301,7.00342512130737,3.0,0.0,14.8877849578857,0.0,8.79353618621826,385.0,0.0,0.0,0.0,9.64937591552734,0.0,0.0368140190839767,2.48740100860596,1.0,0.759835660457611,7.67352199554443
-InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,0.200000002980232,0.107756264507771,1.17059195041656,1.0,3.52623510360718,17.8111896514893,2.34933185577393,2.0,6.3105092048645,1.23752963542938,2.28197979927063,12.0460453033447,2.53746485710144,1336.06994628906,1.45859563350677,10.8772125244141,0.0,36.9450874328613,0.694022119045258,8.72774028778076,0.0,32.2729339599609,0.893957853317261,0.396189570426941,6.977623462677,47.5447273254395,5.49824476242065,44.9360733032227,0.5,3.54464077949524,0.651771724224091,19.7530860900879,2.67821574211121,0.0,0.0,0.0,39.0352897644043,9.27392292022705,1.0,0.0,0.81884217262268,0.0348563715815544,1.18558597564697,70.7900009155273,-0.504295825958252,1.7057853937149,5.48960304260254,1.0,0.0549070164561272,5.89623022079468,0.0,10.0,0.113902553915977,15.9666213989258,1380.96459960938,0.25,3.0,-0.0925586894154549,1.0,0.0,1.0,1579.04309082031,4.0,2129.37841796875,0.096225045621395,0.0,1795.0,1959.07458496094,0.355498850345612,3.52281475067139,3.0,1648.33483886719,0.55313503742218,4.9271297454834,3.0,0.0,14.4482574462891,0.0,6.51821565628052,649.0,1.0,0.0228217728435993,0.0,8.0999402999878,0.0,0.0875032991170883,0.999328017234802,1.0,0.854574024677277,5.61385011672974
-InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,1.14471423625946,0.196149662137032,2.67976403236389,1.0,4.99063062667847,14.1125192642212,4.52629566192627,4.0,4.25141477584839,3.764084815979,3.50111675262451,9.66470336914062,3.70326042175293,1384.03002929688,2.78763628005981,8.77334213256836,0.0,26.847728729248,1.88708662986755,7.42314958572388,0.0,26.3366813659668,0.675817728042603,1.23440515995026,5.94272804260254,38.8424377441406,5.35469436645508,42.9835205078125,0.5,3.85489821434021,1.00248289108276,14.9173555374146,2.88574624061584,0.0,0.0,0.0,35.0064659118652,6.40582704544067,1.0,0.0,0.172241374850273,0.319504827260971,0.0,,-0.105069108307362,1.31061720848083,3.12244892120361,0.0,-0.0434490218758583,10.9025850296021,0.0,12.0,0.114865086972713,15.4046936035156,1767.25537109375,0.482896149158478,2.0,-0.0619923993945122,1.0,0.0,0.0,2106.3349609375,8.0,3012.64428710938,0.0,2.0,744.0,3159.61279296875,0.212027594447136,3.38791513442993,0.0,2657.23706054688,0.374451249837875,4.69767761230469,0.0,0.0,13.0224313735962,0.0,7.47892236709595,276.0,0.0,0.0,0.0,7.78111124038696,1.0,0.0897882133722305,2.30971956253052,0.0,0.0,6.54452657699585
-InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,1.07377099990845,0.174879387021065,3.29401206970215,3.0,6.05711126327515,23.5348052978516,8.65117359161377,10.0,21.5527992248535,4.55084323883057,4.57508230209351,15.9770956039429,10.6930046081543,3568.05004882812,3.44843506813049,14.0339326858521,0.0,36.043384552002,2.15418767929077,12.0767431259155,0.0,38.3251991271973,0.785512566566467,1.47931492328644,10.6349401473999,55.0962257385254,9.35653400421143,64.3180313110352,0.461538463830948,6.97695541381836,0.98686808347702,26.0740737915039,5.64126348495483,0.0,0.0,0.0,67.7602233886719,11.8231449127197,0.857142865657806,0.125,0.49361190199852,0.221201434731483,0.142857149243355,,-0.286703169345856,2.02921557426453,5.55555534362793,1.0,0.0766535773873329,10.734148979187,0.0,12.0,-0.0742662027478218,33.7646026611328,2615.98291015625,0.659648358821869,8.0,0.14710733294487,0.0,0.0,0.0,3158.73413085938,8.0,4672.23779296875,0.0,0.0,2882.0,5420.6611328125,0.239805370569229,5.43442344665527,2.0,5398.64599609375,0.583110213279724,9.21645927429199,1.0,0.0,20.0422172546387,0.0,15.0096607208252,698.0,2.0,0.0,0.0,11.686375617981,0.0,0.0841758325695992,2.23819994926453,1.0,0.534522473812103,8.31336688995361
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.949914276599884,0.0633399710059166,2.82376384735107,0.0,5.3755087852478,12.1817979812622,2.89319920539856,3.0,1.65096366405487,2.13525128364563,2.69900560379028,7.54215383529663,3.31403422355652,721.059997558594,1.41643667221069,6.54658079147339,1.0,36.2293281555176,0.955671787261963,5.4685206413269,0.0,33.5265502929688,0.916809499263763,0.682068347930908,3.59786796569824,40.7328796386719,2.32143664360046,38.8331260681152,0.444444447755814,1.56483840942383,1.30202662944794,14.0625,0.918375849723816,0.0,1.0,0.111803397536278,28.1595859527588,6.07438039779663,0.800000011920929,0.0,0.433395177125931,0.102062076330185,1.5,94.8899993896484,-0.390625298023224,1.53326976299286,3.76923084259033,0.0,0.355043709278107,1.65096366405487,0.0,5.0,-0.244541853666306,5.85380077362061,999.094360351562,0.117851130664349,1.0,0.0252142790704966,0.0,0.0,0.0,1106.96276855469,3.0,1447.74206542969,0.0,0.0,457.0,1386.08984375,0.0680413842201233,3.1469931602478,3.0,1044.61938476562,0.164266422390938,4.06688451766968,0.0,0.0,12.2479257583618,0.0,3.82047152519226,216.0,0.0,0.0,0.0,8.38210678100586,1.0,0.0240562614053488,2.65207195281982,0.0,0.0,7.03209018707275
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,0.00925925932824612,0.100116394460201,0.0,0.659336924552917,5.11288404464722,0.0,1.0,0.0,0.0185185186564922,0.358319312334061,3.4318516254425,0.0,79.0199966430664,0.084078885614872,2.55873084068298,0.0,8.54893779754639,0.0185185186564922,2.05209517478943,0.0,7.99627590179443,,0.0,1.41861128807068,9.32836818695068,0.492799282073975,5.10656118392944,0.5,0.20412415266037,0.0680413842201233,5.14285707473755,0.0,0.0,0.0,0.0,2.66418385505676,2.34375,1.0,0.0,0.315179973840714,0.0,0.0,30.2099990844727,-0.123790875077248,0.20412415266037,1.1851851940155,1.0,-0.113162949681282,3.30192732810974,0.0,0.0,0.13036136329174,2.82842707633972,216.849029541016,0.0,1.0,-0.0509975180029869,3.0,0.0,0.0,229.107192993164,3.0,260.798461914062,0.144337564706802,0.0,43.0,100.654312133789,0.102062076330185,0.492799282073975,0.0,39.8707580566406,0.102062076330185,0.594861328601837,0.0,0.0,3.62589764595032,0.0,0.20412415266037,44.0,0.0,0.039283711463213,0.0,1.91954565048218,0.0,0.0226804614067078,0.106345199048519,1.0,0.333333343267441,1.13327074050903
-InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,2.98768639564514,17.0198230743408,0.0,9.29954814910889,13.2485589981079,0.0,0.0,10.3828754425049,28.459321975708,7.39456701278687,8.20324802398682,0.0,370.079986572266,5.76122808456421,9.24182987213135,0.0,72.7637405395508,3.93559432029724,9.46549034118652,0.0,35.3263473510742,0.609761774539948,2.25379371643066,7.89039039611816,76.604736328125,6.4073224067688,151.378875732422,0.333333343267441,4.55419635772705,2.86007118225098,11.7959184646606,2.80892705917358,0.0,0.0,0.324377715587616,126.906349182129,2.72000002861023,0.5,0.0,0.476218432188034,2.7668342590332,0.0,,-0.0604964196681976,2.81774926185608,0.83044981956482,0.0,-0.0944367721676826,0.0,0.0,2.0,-0.0868241041898727,0.0,2325.69873046875,2.49078512191772,0.0,-0.169190511107445,4.0,0.0,7.0,3141.54858398438,0.0,5466.4765625,0.226050779223442,0.0,450.0,5422.49462890625,1.37237286567688,9.21731758117676,1.0,3179.0166015625,3.53014969825745,16.6110553741455,2.0,0.0,13.7322540283203,0.0,28.1779117584229,197.0,0.0,0.182427614927292,0.0,8.02175521850586,0.0,1.07180058956146,9.6491298675537,0.0,0.0,8.96680164337158
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.94494080543518,0.122984565794468,2.11472511291504,2.0,1.81756365299225,7.77602100372314,3.57165241241455,0.0,0.5,1.65225005149841,1.66589295864105,4.49480056762695,2.40187382698059,486.010009765625,0.580510377883911,5.01850748062134,0.0,10.7744693756104,0.415213376283646,2.60683298110962,0.0,10.3320922851562,0.649446964263916,0.0,2.82353281974792,15.6641836166382,1.02022004127502,11.6641836166382,0.25,0.888071179389954,1.49456429481506,8.10000038146973,0.0,0.0,0.0,0.25,10.3283681869507,2.55999994277954,0.333333343267441,0.0,0.124263778328896,0.0,0.0,17.0699996948242,-0.0354303121566772,1.78445708751678,2.28571438789368,0.0,-0.0288949124515057,1.5,0.0,2.0,0.0151210743933916,4.1601676940918,578.768005371094,0.0,3.0,-0.0129277408123016,2.0,0.0,0.0,642.936950683594,0.0,873.716613769531,0.0,0.0,109.0,624.490844726562,0.0589255653321743,1.60760700702667,0.0,376.789611816406,0.235702261328697,3.65504050254822,2.0,0.0,6.8998122215271,0.0,3.25038290023804,70.0,0.0,0.0,0.0,3.69568800926208,0.0,0.0360843911767006,1.14101088047028,1.0,0.0,3.97477006912231
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.0,0.027377737686038,0.228162154555321,0.0,1.11580193042755,6.69023466110229,1.15470051765442,2.0,0.333333343267441,0.194155588746071,0.603910386562347,4.3256983757019,0.63245552778244,252.020004272461,0.368831038475037,3.53414583206177,0.0,10.1344566345215,0.133322894573212,2.7127788066864,0.0,9.8303689956665,0.791590929031372,0.0226804614067078,1.73736357688904,11.9965543746948,1.37377345561981,9.99655437469482,0.5,0.686886727809906,0.164266422390938,7.11111116409302,0.117851130664349,0.0,0.0,0.0,4.49827718734741,3.23966932296753,1.0,0.0,0.165842816233635,0.0,0.0,35.25,-0.0894230082631111,0.492799282073975,2.0,0.0,0.00474289432168007,3.30192732810974,0.0,6.0,0.000949233944993466,5.65685415267944,398.635314941406,0.0,0.0,-0.0266120228916407,0.0,0.0,0.0,424.212524414062,4.0,507.394927978516,0.0,0.0,90.0,383.210327148438,0.0833333358168602,0.901047587394714,1.0,151.576354980469,0.142258897423744,0.937443673610687,0.0,1.0,5.29499959945679,0.0,1.06903564929962,77.0,0.0,0.0,0.0,2.72241473197937,0.0,0.0277777779847383,0.257719904184341,0.0,0.0,1.77315974235535
-InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,0.382096260786057,0.0,1.03830122947693,4.0,4.6453914642334,12.4413108825684,2.21705102920532,0.0,0.0,0.658185184001923,3.03185987472534,7.57582759857178,0.550321221351624,849.080017089844,2.16668128967285,5.98407554626465,0.0,37.3637847900391,1.51986491680145,4.6312837600708,0.0,34.5287055969238,0.66236400604248,0.960879385471344,2.20580697059631,38.7902221679688,1.25796437263489,33.8709602355957,0.454545468091965,0.801126778125763,0.527374505996704,16.0,0.507341325283051,1.0,1.0,0.05592967197299,26.2208728790283,9.0740737915039,0.833333313465118,0.0,0.619730472564697,0.0,0.5,128.529998779297,-0.526826977729797,1.215451836586,7.86419773101807,1.0,0.434124976396561,2.94168281555176,0.0,0.0,-0.296094715595245,1.59054148197174,846.255432128906,0.0,3.0,0.043993778526783,1.0,0.0,0.0,864.719360351562,0.0,946.649291992188,0.0,0.0,572.0,897.845947265625,0.0,2.32490611076355,2.0,728.679748535156,0.0,2.19573354721069,1.0,0.0,11.568244934082,1.0,1.00084137916565,260.0,0.0,0.0,0.111111111938953,7.30654335021973,2.0,0.0,1.0506591796875,1.0,0.942809045314789,5.81087112426758
-InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.622772395610809,0.170461356639862,4.62934112548828,4.0,9.73105144500732,36.053466796875,11.5299348831177,8.0,9.47722816467285,5.17037343978882,6.65281009674072,23.7607192993164,5.55773210525513,6959.10986328125,4.62295722961426,22.8451671600342,0.0,67.9822845458984,2.68895220756531,17.6946544647217,0.0,74.1736373901367,0.552463829517365,1.8893837928772,14.1782999038696,92.9803619384766,11.7683525085449,95.3260955810547,0.5,7.80030679702759,2.14458537101746,41.1694107055664,6.47599363327026,2.0,0.0,0.0646305605769157,93.827537536621,18.5562133789062,1.0,0.0,0.655428171157837,0.376815944910049,0.0,135.220001220703,-0.405217409133911,5.20675182342529,11.2753019332886,0.0,0.0900684148073196,0.0,0.0,24.0,0.00338905141688883,47.9925193786621,4259.51806640625,1.36602544784546,6.0,0.018142132088542,1.0,0.0,0.0,4974.62109375,16.0,7014.72900390625,0.0,3.0,11070.0,7452.73193359375,0.416666656732559,9.18268394470215,0.0,7174.6376953125,0.489859610795975,12.594898223877,2.0,0.0,29.5560646057129,0.0,16.6603031158447,1794.0,0.0,0.0,1.77920365333557,17.9908847808838,0.0,0.143186122179031,3.86987400054932,4.0,0.0,13.9675970077515
-InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,0.0,0.0,0.415953755378723,2.0,1.44459998607635,9.06891441345215,0.81649661064148,0.0,1.0,0.436566859483719,0.691696107387543,4.82718563079834,0.447213590145111,374.059997558594,0.470166146755219,5.32063627243042,0.0,20.1082782745361,0.153764322400093,2.48775053024292,0.0,18.8585510253906,0.824596881866455,0.0,0.99401694536209,19.4526996612549,0.849679350852966,14.1803245544434,0.5,0.5,0.78572165966034,11.0,0.0,2.0,1.0,0.0866458714008331,11.9146118164062,4.13265323638916,1.0,0.0,0.424832373857498,0.0215165745466948,0.0,110.430000305176,-0.145805135369301,2.12969565391541,6.40000009536743,1.0,-0.0699492841959,1.0,0.0,0.0,0.0819326117634773,2.14913988113403,320.873901367188,0.235702261328697,1.0,-0.0518928803503513,2.0,0.0,0.0,334.27685546875,0.0,390.214263916016,0.0,0.0,172.0,296.321807861328,0.0,1.95710682868958,0.0,202.070739746094,0.0,1.2663459777832,1.0,1.0,6.45099401473999,0.0,1.49401688575745,96.0,0.0,0.0,1.44224953651428,3.6778712272644,0.0,0.0,0.600189387798309,2.0,0.0,3.14623141288757
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,0.0,4.93665933609009,24.64528465271,0.0,11.8798761367798,13.3259086608887,0.0,0.0,15.1073951721191,45.2098960876465,10.7377500534058,8.7538890838623,0.0,682.070007324219,9.60616397857666,10.4098844528198,0.0,66.0509872436523,8.11858654022217,11.3044548034668,0.0,36.3746070861816,,6.17511653900146,10.4902906417847,83.6529998779297,9.641770362854,157.730728149414,0.333333343267441,8.33706760406494,3.49854326248169,10.6875,6.49593925476074,0.0,0.0,0.431528240442276,121.165084838867,2.16659736633301,0.5,0.0,0.448498070240021,3.65404272079468,0.0,,-0.0744523406028748,3.24059462547302,0.556454539299011,0.0,-0.0909023880958557,0.0,0.0,0.0,-0.083433449268341,0.0,2594.73486328125,2.95951294898987,0.0,0.00487554026767612,4.0,0.0,6.0,3702.02880859375,0.0,7049.88916015625,0.332731068134308,0.0,487.0,6667.2470703125,1.81926953792572,10.9981689453125,1.0,3439.91674804688,5.06830549240112,21.5813236236572,0.0,0.0,13.8304109573364,0.0,39.3119506835938,218.0,0.0,0.299524575471878,0.0,8.82083415985107,0.0,1.60615527629852,12.5450944900513,0.0,0.0,10.5929927825928
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,0.0,0.0585863515734673,0.560443699359894,0.0,1.6114194393158,7.68179845809937,0.0,1.0,2.38110160827637,0.575951874256134,1.08810913562775,5.37700986862183,0.0,251.020004272461,0.688445866107941,4.61657905578613,0.0,12.1344566345215,0.288767278194427,3.93315386772156,0.0,12.6644620895386,0.845885992050171,0.136331960558891,3.25998306274414,17.1627388000488,2.51337766647339,16.7162055969238,0.400000005960464,1.37143313884735,0.203784748911858,7.63888883590698,0.810480415821075,1.0,0.0,0.0,10.1624612808228,3.1640625,0.666666686534882,0.0,0.139180034399033,0.0330676548182964,0.0,,-0.0531811341643333,0.538451671600342,1.451247215271,1.0,-0.05316162109375,6.28816270828247,0.0,7.0,0.0537345707416534,8.30252838134766,590.447570800781,0.164266422390938,0.0,-0.0138701153919101,0.0,0.0,0.0,676.504638671875,6.0,898.187866210938,0.0,0.0,140.0,784.773254394531,0.151374712586403,1.44017744064331,0.0,408.595733642578,0.27130451798439,2.34362530708313,0.0,0.0,5.85852861404419,0.0,3.03280854225159,99.0,0.0,0.0,0.0,3.40477132797241,0.0,0.0455728359520435,0.427669137716293,0.0,0.0,2.35225987434387
-InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,1.21443164348602,0.190714806318283,2.76845836639404,7.0,5.25954675674438,19.1564903259277,8.29400444030762,3.0,3.14734530448914,3.27676630020142,3.76683783531189,12.3585033416748,3.66860318183899,2831.06005859375,2.75987672805786,11.2638339996338,0.0,35.1711349487305,1.45630633831024,8.24679946899414,0.0,33.5521278381348,0.828975439071655,0.880886435508728,6.59945154190063,48.5775451660156,5.44810819625854,48.7147789001465,0.461538463830948,3.42977714538574,1.64336168766022,22.2908096313477,2.35743975639343,0.0,0.0,0.144337564706802,44.4380416870117,10.518627166748,0.857142865657806,0.0,0.504750072956085,0.0785050094127655,0.333333343267441,,-0.359530836343765,2.35205149650574,6.84297513961792,0.0,0.168061748147011,9.3908166885376,0.0,5.0,-0.08365797996521,8.84151935577393,1804.31591796875,0.302749425172806,6.0,0.001594407716766,5.0,0.0,0.0,2036.77319335938,3.0,2716.19311523438,0.0833333358168602,2.0,1838.0,2633.35693359375,0.341746121644974,3.76538276672363,2.0,2486.84521484375,0.58547580242157,5.82337999343872,1.0,0.0,17.5257148742676,0.0,8.36481475830078,551.0,0.0,0.0360843911767006,0.0,10.2846794128418,1.0,0.135100573301315,1.98592889308929,1.0,0.63245552778244,8.59356117248535
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.0625,0.0733043998479843,1.02304577827454,11.0,3.85796165466309,17.0373229980469,3.93795084953308,4.0,3.30192732810974,1.18211340904236,2.53094530105591,11.846866607666,1.04504311084747,2473.05004882812,1.64000129699707,9.20195770263672,0.0,27.8723449707031,0.97466778755188,7.28209543228149,0.0,28.3209190368652,0.830688774585724,0.5744309425354,5.86873388290405,34.0953903198242,4.37867212295532,32.8735809326172,0.5,3.17443227767944,0.321975260972977,20.3136005401611,2.29109382629395,0.0,0.0,0.0,30.9851036071777,12.3688888549805,1.0,0.0,0.837394177913666,0.0555555559694767,1.78301441669464,46.1500015258789,-0.519023835659027,0.666666686534882,7.42439746856689,0.0,-0.0902837142348289,14.9108333587646,0.0,4.0,0.398305952548981,11.9529457092285,1229.59497070312,0.16666667163372,8.0,-0.283496201038361,4.0,0.0,0.0,1352.02099609375,2.0,1695.08544921875,0.117851130664349,0.0,1767.0,1634.99267578125,0.222222223877907,1.79911375045776,5.0,1428.64172363281,0.312285453081131,2.95090103149414,0.0,0.0,14.9741163253784,0.0,3.88759779930115,644.0,0.0,0.0294627826660872,0.0,8.99367046356201,0.0,0.0548540242016315,0.736499011516571,0.0,0.0,5.85506391525269
-InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,2.43123912811279,0.700114965438843,3.17688488960266,2.0,4.78406667709351,16.6543369293213,4.64490032196045,0.0,9.35554885864258,3.44731330871582,3.14935350418091,10.1956129074097,10.9791650772095,1939.03002929688,2.0194628238678,10.0808916091919,0.0,24.3234062194824,0.970782160758972,7.43176794052124,0.0,24.3283672332764,0.69714480638504,0.482651710510254,6.13484001159668,34.7670211791992,4.42717266082764,34.6530113220215,0.5,2.44903612136841,1.81525766849518,18.3402652740479,1.5067173242569,0.0,0.0,0.16666667163372,35.4274826049805,6.85714292526245,1.0,0.0,0.401483088731766,0.311660498380661,0.0,43.3699989318848,-0.188872843980789,2.4996120929718,3.75308632850647,2.0,0.0511606745421886,1.44224953651428,0.0,3.0,-0.138853892683983,9.47784423828125,1442.08056640625,0.55313503742218,5.0,0.122402802109718,3.0,0.0,0.0,1700.81274414062,0.0,2239.48461914062,0.574761152267456,0.0,1112.0,2048.52514648438,1.19974839687347,4.51125478744507,1.0,1889.79028320312,1.58842551708221,6.90394163131714,5.0,0.0,14.232816696167,0.0,8.90266704559326,413.0,0.0,0.458260327577591,0.16666667163372,7.88996887207031,0.0,0.636521816253662,2.7825973033905,2.0,0.70710676908493,7.2760329246521
-InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,0.0,0.0577350258827209,4.90218544006348,4.0,4.21295833587646,16.9662551879883,0.0,0.0,0.200000002980232,5.57879543304443,3.29059624671936,10.107720375061,0.0,834.119995117188,2.07146501541138,10.197247505188,0.0,71.2654113769531,0.90849369764328,6.37867116928101,0.0,36.0364608764648,0.753067851066589,0.776970624923706,5.32336950302124,93.1433334350586,4.01865530014038,64.3285522460938,0.454545468091965,1.89236259460449,4.0584545135498,20.0454540252686,1.57543420791626,2.0,0.0,0.841697573661804,73.8994979858398,8.203125,0.833333313465118,0.142857149243355,0.807415962219238,0.50311952829361,0.0,,-0.551313102245331,3.30108642578125,5.86419773101807,0.0,-0.0600395575165749,4.58965730667114,0.0,0.0,0.464929014444351,4.25379085540771,1793.91076660156,0.82495790719986,8.0,-0.301689743995667,0.0,0.0,6.0,2062.84008789062,0.0,2824.90795898438,0.0,2.0,1093.0,2818.267578125,0.0833333358168602,4.30562496185303,0.0,2660.89453125,0.096225045621395,6.83442640304565,0.0,0.0,15.6244707107544,2.0,8.95526027679443,368.0,0.0,0.0,0.090909093618393,8.30953311920166,0.0,0.0500000007450581,3.22429609298706,0.0,0.0,9.16946220397949
-InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,1.44224953651428,0.0278125647455454,8.5475435256958,2.0,8.74738883972168,17.5102252960205,3.15294861793518,1.0,0.47247040271759,7.79833030700684,7.94208669662476,10.6452827453613,3.37373065948486,1703.08996582031,4.06097221374512,10.537223815918,1.0,50.4915390014648,2.92942762374878,6.36388301849365,0.0,51.0366020202637,0.83577811717987,1.95559465885162,5.47923421859741,64.7498016357422,3.17033576965332,57.0192337036133,0.5,1.83502876758575,3.12832951545715,21.043478012085,1.1878776550293,0.0,1.0,0.371539771556854,61.1504821777344,9.474609375,1.0,0.0,0.473808616399765,0.0830857455730438,0.5,140.210006713867,-0.322112530469894,2.93808770179749,8.08080768585205,0.0,0.221353486180305,7.54321908950806,0.0,6.0,-0.109405919909477,4.20838594436646,1752.31420898438,0.348461717367172,6.0,-0.14921361207962,2.0,0.0,0.0,1942.80236816406,5.0,2543.615234375,0.0,0.0,1358.0,2441.67797851562,0.102062076330185,3.78741121292114,2.0,2293.203125,0.0510310381650925,6.46712684631348,0.0,0.0,16.746898651123,0.0,6.43130207061768,441.0,1.0,0.0,0.5,12.3679504394531,1.0,0.0320750139653683,4.39034080505371,2.0,0.571428596973419,12.6274166107178
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,0.0,1.73205077648163,1.0,13.0200004577637,0.0,1.73205077648163,0.0,19.4255065917969,0.0,0.0,0.0,6.90347480773926,0.725713610649109,0.0,0.0,14.6162281036377,0.0,0.0,0.5,0.0,0.454568654298782,4.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,1.0,0.0,0.0571735762059689,0.0,0.0,0.0,-0.0317894145846367,0.577350258827209,,2.0,0.00320262531749904,0.0,0.0,0.0,0.0,0.0,162.377029418945,0.0,0.0,0.0,0.0,0.0,2.0,136.303680419922,0.0,101.137573242188,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.47489356994629,0.0,0.0,9.0,0.0,0.0,0.0,1.48744678497314,0.0,0.0,0.0,0.0,0.0,1.44464087486267
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,13.5892601013184,53.3493461608887,0.0,17.2899150848389,17.0,0.0,0.0,0.0,110.983833312988,15.9015398025513,9.5,0.0,214.119995117188,13.7587175369263,12.25,0.0,114.553039550781,10.7297611236572,15.0,0.0,49.4208488464355,0.588476479053497,7.26495933532715,13.75,133.881103515625,11.8125,318.319915771484,0.333333343267441,9.125,5.75434112548828,14.3520708084106,6.140625,0.0,0.0,0.888375282287598,321.417358398438,2.33333325386047,0.5,0.0,0.602841317653656,8.13638210296631,0.0,0.0,0.102716021239758,5.0,0.478709995746613,0.0,-0.126361042261124,0.0,0.0,0.0,-0.694082379341125,0.0,4164.9453125,6.40625,0.0,0.196705862879753,2.0,0.0,12.0,6187.4697265625,0.0,12246.8056640625,0.875,0.0,680.0,13292.548828125,3.5625,19.625,0.0,6848.66748046875,11.3125,42.875,0.0,0.0,18.6067218780518,0.0,86.328125,232.0,0.0,0.941946685314178,0.0,10.3033609390259,0.0,4.06130933761597,23.7589130401611,0.0,0.0,13.6068620681763
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,0.300000011920929,0.0,6.61626863479614,9.0,8.5757703781128,12.9852809906006,5.55088710784912,0.0,0.0,6.42212295532227,7.20456600189209,8.18198013305664,0.0,1577.05004882812,5.49900245666504,6.1819806098938,0.0,41.8081436157227,4.75669145584106,4.15165042877197,0.0,41.0994491577148,0.968055427074432,2.57790398597717,2.78033018112183,53.7983322143555,1.81066012382507,38.7608604431152,0.5,1.46783006191254,2.46598482131958,17.0,0.640165030956268,0.0,1.0,0.503367066383362,38.7608604431152,11.1111106872559,1.0,0.0,0.161327794194221,0.0,0.0,102.779998779297,-0.123489819467068,0.926776707172394,9.67901229858398,0.0,0.112704828381538,8.99300861358643,0.0,0.0,-0.0732213258743286,0.0,1351.56762695312,0.0,6.0,-0.00128925079479814,6.0,0.0,0.0,1428.52685546875,0.0,1628.00305175781,0.0,0.0,616.0,1614.37170410156,0.0,1.43566012382507,0.0,1500.91467285156,0.0,2.03033018112183,0.0,0.0,14.117600440979,0.0,1.88832521438599,236.0,0.0,0.0,0.0,10.4593801498413,3.0,0.0,4.35928630828857,1.0,0.0,10.1684284210205
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.200000002980232,0.0,0.0580769516527653,1.0,0.453263133764267,5.69867038726807,2.0,0.0,0.0,0.0240562614053488,0.201184466481209,3.30806040763855,0.81649661064148,154.020004272461,0.0589255653321743,2.30209517478943,0.0,8.54893779754639,0.0,1.47839784622192,0.0,6.99627590179443,0.741032481193542,0.0,0.696923434734344,7.77074480056763,0.20412415266037,5.99627590179443,0.400000005960464,0.0,0.0481125228106976,7.0,0.0,0.0,0.0,0.0,3.33209204673767,4.16666650772095,0.666666686534882,0.0,0.272876739501953,0.0,0.0,26.2999992370605,-0.183973640203476,0.288675129413605,3.83999991416931,2.0,0.0750105679035187,0.333333343267441,0.0,1.0,-0.0217447988688946,1.41421353816986,200.170608520508,0.0,2.0,-0.00594064220786095,0.0,0.0,0.0,184.141876220703,0.0,172.791488647461,0.0,0.0,50.0,132.582962036133,0.0,0.492799282073975,1.0,74.7263870239258,0.0,0.40824830532074,1.0,0.0,4.30806064605713,0.0,0.20412415266037,45.0,0.0,0.0,0.0,2.10095357894897,0.0,0.0,0.0680413842201233,1.0,0.5,0.956172466278076
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0,0.0,0.0,2.0,0.100000001490116,3.41421365737915,0.0,0.0,0.0,0.0,0.0,1.91421353816986,0.0,69.0199966430664,0.0,1.0,0.0,5.54893827438354,0.0,0.5,0.0,3.66418385505676,0.55115020275116,0.0,0.0,2.66418385505676,0.0,1.77446901798248,0.333333343267441,0.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,3.0,0.5,0.0,0.19018229842186,0.0,0.0,40.4599990844727,-0.0475455746054649,0.0,4.0,0.0,-0.0950911492109299,1.0,0.0,0.0,0.0475455746054649,0.0,65.5588302612305,0.0,2.0,0.0,0.0,0.0,0.0,52.427791595459,0.0,31.4948768615723,0.0,0.0,10.0,11.8465032577515,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.30864071846008,0.0,0.0,14.0,0.0,0.0,0.333333343267441,1.13245558738708,0.0,0.0,0.0,0.0,0.0,0.447213590145111
-InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,1.14471423625946,0.170629993081093,2.55706739425659,0.0,4.36907386779785,16.77565574646,1.83213186264038,2.0,9.74804782867432,2.59386992454529,2.50796866416931,10.8252229690552,5.64735412597656,1258.06005859375,1.6502298116684,10.6092195510864,0.0,26.4033718109131,0.968025505542755,9.03110218048096,0.0,26.99338722229,0.787394285202026,0.575622916221619,6.96611356735229,42.3460502624512,5.64990139007568,46.259937286377,0.5,4.09504747390747,1.19766139984131,17.8111991882324,3.04514098167419,1.0,0.0,0.0721687823534012,40.2596130371094,6.71883678436279,1.0,1.14471423625946,0.537229537963867,0.486524313688278,0.0,,-0.279238075017929,2.29106426239014,3.2544379234314,3.0,0.00550627941265702,5.08567523956299,0.0,7.0,0.0419515334069729,11.0745363235474,1591.98449707031,1.17717695236206,3.0,-0.178618982434273,0.0,0.0,0.0,1917.74536132812,5.0,2850.841796875,0.0833333358168602,0.0,1103.0,2884.02856445312,0.401780605316162,6.05150079727173,0.0,2399.91796875,0.722153306007385,8.25958824157715,3.0,0.0,13.122239112854,1.0,10.9515066146851,380.0,1.0,0.0279508493840694,0.650697648525238,7.37435865402222,0.0,0.113389797508717,2.66414952278137,2.0,0.0,6.1300048828125
-InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,0.94494080543518,0.0866507217288017,1.9582142829895,5.0,3.77502131462097,13.2840929031372,2.13494205474854,0.0,2.67269611358643,2.30806422233582,2.77497601509094,8.51974487304688,3.53277564048767,1375.06005859375,1.87325382232666,7.8145318031311,0.0,20.9888896942139,0.83457738161087,6.46329498291016,0.0,21.4922218322754,0.90916758775711,0.564530789852142,5.35200119018555,31.3461742401123,4.05395364761353,34.9836082458496,0.444444447755814,2.16875624656677,0.725150883197784,14.4099721908569,1.56949508190155,0.0,0.0,0.0,33.5076141357422,5.96982145309448,0.800000011920929,0.0,0.514278054237366,0.167408898472786,0.0,,-0.511246204376221,1.36779630184174,2.96296286582947,0.0,0.637030243873596,6.08364343643188,0.0,0.0,-0.697890937328339,5.90705013275146,1162.88208007812,0.524034321308136,0.0,0.460870683193207,6.0,0.0,0.0,1353.41906738281,0.0,1889.72033691406,0.0,3.0,571.0,1971.0439453125,0.1474229991436,3.42854905128479,0.0,1632.7919921875,0.247386604547501,5.68945217132568,2.0,0.0,11.3483715057373,0.0,8.391921043396,253.0,1.0,0.0,0.25,6.55047798156738,0.0,0.116495832800865,1.4089457988739,2.0,0.0,5.34208583831787
-InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,0.0,0.0651501640677452,2.09057855606079,6.0,4.01101112365723,14.4244394302368,2.45190572738647,2.0,0.333333343267441,2.25679206848145,2.6960437297821,9.698637008667,0.31622776389122,1384.05004882812,1.83616948127747,8.13088130950928,0.0,29.1527061462402,1.13809013366699,6.78417205810547,0.0,24.308837890625,0.533372223377228,0.621197819709778,5.27333498001099,33.4543762207031,3.87280654907227,33.2329559326172,0.444444447755814,2.6376621723175,0.810895681381226,16.3718814849854,1.68101370334625,0.0,0.0,0.0625,32.9735794067383,7.85204076766968,0.800000011920929,0.5,0.292600810527802,0.100592233240604,0.0,,-0.134140655398369,1.24692618846893,4.25,0.0,-0.00453827995806932,15.7085065841675,0.0,5.0,-0.0465527698397636,7.76046514511108,1395.13159179688,0.216506347060204,2.0,0.0805032402276993,3.0,0.0,1.0,1603.38793945312,4.0,2179.7978515625,0.144337564706802,1.0,791.0,2161.46142578125,0.185395404696465,2.98497295379639,0.0,2056.40014648438,0.176031038165092,4.78946590423584,0.0,0.0,12.5803623199463,0.0,5.70177936553955,291.0,2.0,0.0559016987681389,0.0,7.44285678863525,0.0,0.067306250333786,1.53884994983673,0.0,0.0,5.68174505233765
-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%29,0.595275402069092,0.0226804614067078,0.534531712532043,0.0,1.60436177253723,11.2591485977173,2.27924919128418,2.0,2.52506470680237,0.584307789802551,1.02977311611176,7.13022899627686,3.67871379852295,690.039978027344,0.661624610424042,6.18328762054443,,17.6833953857422,0.280906409025192,4.24269247055054,,16.9928302764893,0.747979700565338,0.140148222446442,3.19405055046082,22.8739528656006,2.59349179267883,21.2652988433838,0.5,1.43630719184875,0.394378215074539,13.0666666030884,0.910551369190216,,,0.0,19.3249225616455,6.55401659011841,1.0,0.0,0.423531085252762,0.0138888889923692,0.333333343267441,51.0499992370605,-0.318206131458282,1.03025674819946,4.57142877578735,0.0,0.129867836833,3.96540641784668,,6.0,0.0344964899122715,5.91147565841675,714.447998046875,0.0833333358168602,2.0,-0.14877849817276,1.0,,,777.054504394531,4.0,975.557006835938,0.0,,384.0,925.726928710938,0.0833333358168602,1.59060096740723,,807.041687011719,0.117851130664349,2.25120639801025,1.0,0.0,9.09767532348633,1.0,3.15562224388123,181.0,0.0,0.0,0.0,4.72455263137817,,0.0277777779847383,0.426767140626907,,0.63245552778244,3.22158408164978
-InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,0.0,0.269987106323242,2.54178547859192,0.0,3.69433355331421,13.6209554672241,1.17609488964081,5.0,6.9158091545105,3.3627781867981,2.76896333694458,9.08557033538818,1.46086823940277,682.039978027344,2.05566787719727,8.41869831085205,0.0,29.0361614227295,1.22985076904297,7.80737590789795,0.0,24.2801055908203,0.810883283615112,0.742888212203979,6.52194881439209,38.3384017944336,5.64978790283203,45.4412422180176,0.428571432828903,3.96457982063293,0.749529123306274,13.9591836929321,2.8076286315918,1.0,0.0,0.0279508493840694,42.2206687927246,5.080078125,0.75,0.0,0.411497235298157,0.192184686660767,0.0,46.5299987792969,-0.200779139995575,1.59689211845398,2.0,1.0,-0.0584108382463455,7.31527996063232,0.0,8.0,0.111133985221386,15.8463182449341,1419.07263183594,0.80625718832016,0.0,-0.0547018684446812,0.0,0.0,1.0,1752.99621582031,7.0,2705.52270507812,0.0555555559694767,0.0,592.0,2844.12768554688,0.3961401283741,4.68410158157349,1.0,2330.67895507812,0.838492631912231,8.30232620239258,1.0,0.0,10.9390554428101,0.0,12.9808511734009,231.0,0.0,0.03125,0.333333343267441,6.17243432998657,0.0,0.153603240847588,1.65993511676788,1.0,0.81649661064148,4.87391710281372
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0,0.0,0.0,1.0,0.342947721481323,4.28445720672607,0.0,0.0,0.0,0.0,0.0,2.27005553245544,0.0,29.0300006866455,0.0,1.80209517478943,0.0,14.2616920471191,0.0,0.81649661064148,0.0,6.61592149734497,0.514269709587097,0.0,0.0,7.39039039611816,0.0,7.86397123336792,0.333333343267441,0.0,0.0645497217774391,5.0,0.0,1.0,0.0,0.0,0.0,2.25,0.5,0.0,0.270549327135086,0.0,0.0,37.2999992370605,-0.091614805161953,0.40824830532074,4.0,1.0,-0.104217812418938,0.0,0.0,0.0,0.0605579502880573,1.0,118.837448120117,0.0,1.0,0.0,0.0,0.0,1.0,103.28035736084,0.0,86.870964050293,0.0,0.0,18.0,36.3786201477051,0.0,0.40824830532074,0.0,0.0,0.0,0.0,1.0,0.0,3.19646215438843,0.0,0.0,19.0,0.0,0.0,0.5,1.58306801319122,0.0,0.0,0.0731925070285797,1.0,0.0,0.794630408287048
-InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,0.0,0.0928361415863037,1.65519380569458,0.0,3.30300855636597,18.0161437988281,0.0,8.0,13.0013074874878,1.68097031116486,2.08136105537415,11.2181215286255,0.0,409.100006103516,1.0916188955307,10.5670976638794,0.0,47.7025985717773,0.558327436447144,8.74376392364502,0.0,32.5595397949219,0.813540577888489,0.197711646556854,6.87813758850098,51.3122634887695,4.32848215103149,68.1340713500977,0.5,2.93833780288696,0.730771243572235,20.3136005401611,1.44222116470337,2.0,0.0,0.0,65.3027725219727,8.58950614929199,1.0,0.5,0.625495433807373,0.136476889252663,0.0,65.1800003051758,-0.258042871952057,2.08661222457886,4.80340242385864,1.0,0.100383542478085,1.85314404964447,4.0,11.0,-0.339187115430832,9.32117748260498,1299.99084472656,0.690232276916504,0.0,0.233944743871689,0.0,0.0,2.0,1506.4951171875,4.0,2065.53198242188,0.0,0.0,1412.0,2105.587890625,0.113402299582958,4.96643447875977,0.0,1697.06103515625,0.388885170221329,7.89537048339844,2.0,0.0,12.8779001235962,2.0,10.1936092376709,469.0,0.0,0.0,0.25,6.8028302192688,0.0,0.0420984588563442,1.34640765190125,0.0,0.0,5.04849910736084
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.0,0.0,0.0304290316998959,0.0,0.368487298488617,6.56891393661499,0.0,0.0,0.333333343267441,0.0260308757424355,0.142576977610588,3.62589764595032,0.0,65.0400009155273,0.0609845854341984,3.3650438785553,0.0,11.0978765487671,0.0,1.32136726379395,0.0,8.32836818695068,0.611787557601929,0.0,0.666666686534882,10.8773059844971,0.666666686534882,6.32836771011353,0.400000005960464,0.0,0.105409257113934,8.0,0.0,2.0,0.0,0.0,5.32836771011353,3.9375,0.666666686534882,0.0,0.396464765071869,0.0,0.0,74.5999984741211,-0.204484328627586,0.81649661064148,7.19999980926514,2.0,0.0623617954552174,1.0,0.0,2.0,0.0431462079286575,2.82842707633972,203.990234375,0.0,0.0,-0.2605941593647,0.0,0.0,0.0,198.161087036133,0.0,200.573196411133,0.0,0.0,74.0,130.272674560547,0.0,0.577350258827209,0.0,86.5368957519531,0.0,0.333333343267441,2.0,0.0,3.86562442779541,0.0,0.666666686534882,56.0,0.0,0.0,1.62865054607391,1.76614546775818,0.0,0.0,0.0608580633997917,2.0,0.0,1.00980865955353
-InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,0.0,0.239813357591629,4.55041551589966,0.0,6.53256034851074,21.9992713928223,1.74820065498352,10.0,16.0930500030518,5.61816167831421,5.21079063415527,14.2056159973145,2.92665958404541,1246.07995605469,3.13977861404419,13.2317790985107,0.0,268.971740722656,1.79381608963013,10.968523979187,0.0,56.198055267334,0.545230507850647,0.836691796779633,8.81335258483887,94.2851104736328,7.25026226043701,115.252990722656,0.466666668653488,4.27510929107666,1.78852033615112,24.638671875,2.86817073822021,1.0,0.0,0.0,211.303253173828,10.7448015213013,0.875,0.0,0.390258997678757,0.25381126999855,0.0,73.120002746582,-0.127702385187149,2.45419096946716,5.88000011444092,1.0,0.00400251802057028,7.36047554016113,0.0,14.0,-0.118670113384724,25.0875625610352,2923.73510742188,0.648548364639282,1.0,0.0640123710036278,0.0,0.0,2.0,3390.27392578125,8.0,4695.83251953125,0.0,0.0,2601.0,4906.7021484375,0.194444447755814,5.61352157592773,0.0,4270.23974609375,0.512657344341278,8.4732894897461,1.0,0.0,21.3375396728516,0.0,12.9008884429932,730.0,1.0,0.0,0.25,11.5674877166748,0.0,0.0694444477558136,3.00793099403381,1.0,0.0,9.79166793823242
-InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,1.5,0.0730766803026199,2.18894863128662,2.0,4.37214756011963,17.8635959625244,4.16700744628906,3.0,3.19322633743286,2.42294049263,2.79187536239624,11.9485082626343,3.229984998703,2316.05004882812,1.80444812774658,11.2776899337769,0.0,27.6289024353027,0.994552254676819,8.82699012756348,0.0,29.1871910095215,0.802428185939789,0.577572762966156,6.71840381622314,41.5986442565918,5.1323390007019,40.8707847595215,0.5,3.39340925216675,1.82741415500641,19.7530860900879,2.38040494918823,1.0,0.0,0.288675129413605,39.761058807373,8.79224395751953,1.0,0.5,0.39281564950943,0.286509424448013,0.0,,-0.226131230592728,2.37289905548096,5.25848817825317,0.0,-0.0373818501830101,13.929573059082,0.0,10.0,0.0991633385419846,15.3481311798096,1677.95056152344,0.719416081905365,4.0,-0.0265794824808836,1.0,0.0,0.0,1937.14685058594,9.0,2656.61499023438,0.144337564706802,1.0,1585.0,2537.41455078125,0.268728733062744,4.35435676574707,1.0,2399.11328125,0.273001730442047,5.71890115737915,0.0,0.0,15.0677423477173,0.0,7.77762603759766,518.0,2.0,0.0559016987681389,0.0,8.6607780456543,0.0,0.092127650976181,2.03912138938904,0.0,0.333333343267441,7.42247200012207
-InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,0.0,0.203464180231094,4.0197319984436,1.0,7.30266427993774,30.2334747314453,0.0,9.0,17.2200527191162,4.76975393295288,5.10788440704346,19.8962154388428,0.0,2634.14990234375,3.46980285644531,19.5451278686523,0.0,62.6656799316406,1.96815633773804,15.6627817153931,0.0,67.0589599609375,0.897014081478119,1.11830723285675,13.3328876495361,85.9731903076172,10.8570470809937,97.9801940917969,0.5,7.96938610076904,1.59280776977539,33.3657836914062,5.7568564414978,5.0,0.0,0.0646305605769157,99.2177658081055,13.7786178588867,1.0,2.06597971916199,0.765377283096313,0.346569418907166,0.0,235.630004882812,-0.25816535949707,4.69973373413086,7.37240076065063,0.0,-0.0866265818476677,14.1607027053833,0.0,21.0,-0.072742260992527,33.4767951965332,3285.08374023438,1.40011060237885,1.0,0.0328629799187183,0.0,0.0,0.0,3927.7880859375,13.0,5774.7705078125,0.0,0.0,6510.0,6160.71826171875,0.32313871383667,8.66532325744629,0.0,5528.416015625,0.670654773712158,14.0799560546875,0.0,0.0,22.1047954559326,4.0,20.1104774475098,1284.0,0.0,0.0,4.14433002471924,13.5235013961792,0.0,0.115264415740967,3.01424336433411,4.0,0.0,10.4279823303223
-InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0,0.390577763319016,1.84171080589294,2.0,2.84357500076294,9.58542156219482,0.0,0.0,8.71337413787842,1.98326551914215,2.30530047416687,6.10906076431274,0.0,420.049987792969,1.4118937253952,5.9759464263916,0.0,16.8723449707031,0.658945024013519,4.58645439147949,0.0,15.9925518035889,0.645912230014801,0.268353790044785,4.35798358917236,25.2056732177734,3.11465167999268,20.3209190368652,0.400000005960464,1.64103031158447,0.490309447050095,9.55102062225342,0.913166761398315,2.0,0.0,0.0,25.0829792022705,3.2925169467926,0.666666686534882,0.0,0.562406480312347,0.118469752371311,0.0,,-0.202841833233833,1.22222220897675,1.42687273025513,2.0,0.0747957304120064,1.0,0.0,0.0,-0.230471298098564,5.24148273468018,627.574523925781,0.370370358228683,0.0,-0.0651848763227463,4.0,0.0,0.0,765.050476074219,0.0,1135.61486816406,0.196418553590775,0.0,219.0,792.574035644531,0.393471270799637,2.59816718101501,1.0,622.208129882812,0.792919993400574,4.75414896011353,2.0,0.0,6.84278678894043,0.0,6.67388343811035,114.0,0.0,0.113402299582958,1.62865054607391,4.22071313858032,0.0,0.243633925914764,1.16286623477936,2.0,1.0,3.51837849617004
-InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,0.5,0.16661824285984,1.51838481426239,2.0,3.68491554260254,15.5267333984375,2.21143198013306,1.0,6.93978643417358,1.85828101634979,2.60523915290833,10.6478672027588,2.48244976997375,1654.0400390625,1.87910950183868,9.62622547149658,0.0,24.268913269043,0.993622481822968,7.57332277297974,0.0,25.6610164642334,0.595234572887421,0.623113214969635,6.40833139419556,35.8237571716309,5.58174180984497,35.4872283935547,0.5,3.70253801345825,0.755706489086151,16.84375,2.8053081035614,1.0,0.0,0.0,32.0997619628906,7.71349859237671,1.0,0.125,0.343532621860504,0.0716491192579269,0.0,,-0.121860705316067,1.44411730766296,4.11033010482788,0.0,-0.151938214898109,9.50418376922607,0.0,10.0,0.0573077611625195,18.2741298675537,1437.76086425781,0.224513411521912,4.0,0.123959191143513,2.0,0.0,0.0,1682.00402832031,7.0,2346.80395507812,0.078567422926426,0.0,1127.0,2239.77001953125,0.363402307033539,2.86255145072937,1.0,1922.63122558594,0.63862419128418,4.70696258544922,0.0,0.0,12.9658279418945,0.0,7.01792287826538,445.0,1.0,0.03125,0.0,7.685791015625,0.0,0.121585629880428,1.14926862716675,0.0,0.333333343267441,5.8770694732666
-InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,0.0,0.0357750318944454,0.508373141288757,3.0,2.68315649032593,15.6231098175049,1.3899552822113,3.0,1.25397157669067,0.490375965833664,1.7080545425415,10.7751884460449,0.522604525089264,1302.05004882812,1.04990708827972,8.80479335784912,0.0,25.4578647613525,0.460962653160095,6.69850826263428,0.0,25.6570148468018,0.83484035730362,0.270337343215942,5.21305704116821,32.7043228149414,3.93696022033691,29.7084789276123,0.5,2.28642749786377,0.244948968291283,18.3402652740479,1.69268429279327,1.0,0.0,0.0,24.6570148468018,10.7142858505249,1.0,0.0,0.571014583110809,0.0,0.476220309734344,60.2799987792969,-0.386050939559937,0.901047587394714,7.421875,0.0,0.124246083199978,14.6162824630737,0.0,12.0,0.0232594627887011,12.4944868087769,1086.61706542969,0.0,4.0,-0.223575279116631,0.0,0.0,0.0,1184.26123046875,9.0,1449.57104492188,0.0,0.0,1386.0,1346.48217773438,0.185395404696465,1.65431356430054,3.0,1118.65356445312,0.19001992046833,2.30929589271545,1.0,0.0,12.4366445541382,1.0,2.65870952606201,555.0,0.0,0.0,0.0,7.09644603729248,0.0,0.0598527938127518,0.409591197967529,0.0,0.646330416202545,4.33228826522827
-InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,1.75257921218872,0.157329797744751,2.48522448539734,0.0,4.02589321136475,15.7840929031372,3.01406526565552,3.0,7.53310680389404,2.54020881652832,2.20586681365967,9.7907476425171,8.76936721801758,1344.05004882812,1.43291473388672,9.3929386138916,0.0,24.0433826446533,0.846795797348022,8.000657081604,0.0,23.9931087493896,0.82101422548294,0.478606551885605,5.70330286026001,36.6813087463379,4.36689805984497,40.5396842956543,0.444444447755814,3.1152229309082,1.22873520851135,17.3553714752197,2.08949446678162,0.0,0.0,0.0721687823534012,35.3183097839355,6.62993574142456,0.800000011920929,0.5,0.53595107793808,0.47219306230545,0.0,,-0.347445696592331,2.14877486228943,3.34710741043091,3.0,0.139837875962257,1.65096366405487,0.0,3.0,-0.0393577180802822,8.07365989685059,1404.41857910156,1.05398595333099,4.0,-0.150588676333427,0.0,0.0,0.0,1663.48034667969,3.0,2435.11645507812,0.0833333358168602,0.0,869.0,2433.14965820312,0.330933094024658,5.61083364486694,1.0,2037.5263671875,0.608193516731262,7.51879787445068,3.0,0.0,12.9813594818115,1.0,9.59394645690918,304.0,1.0,0.0279508493840694,0.142857149243355,6.89924383163452,0.0,0.0935308560729027,2.62235641479492,2.0,0.534522473812103,5.78823328018188
-InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,0.200000002980232,0.0823836997151375,2.12781453132629,2.0,4.36311006546021,20.9493827819824,1.12862730026245,2.0,4.09288930892944,2.28614616394043,3.00996017456055,12.9981498718262,2.71335864067078,1645.13000488281,1.8994026184082,13.2365217208862,0.0,43.5317001342773,1.02089488506317,8.503662109375,0.0,42.1333465576172,0.850269377231598,0.545308649539948,7.32618808746338,60.6787757873535,5.22646951675415,56.4076271057129,0.5,3.52724003791809,1.00482678413391,24.2711067199707,2.29579472541809,1.0,0.0,0.0514053702354431,58.3582572937012,10.3469390869141,1.0,3.63872194290161,0.932417511940002,0.117655076086521,0.0,,-0.762904047966003,3.88125324249268,7.98676729202271,0.0,0.658267617225647,6.63197565078735,3.0,5.0,-0.63554322719574,7.6848201751709,1792.52465820312,0.343443363904953,3.0,0.588702917098999,2.0,0.0,0.0,2064.19897460938,4.0,2864.96875,0.0,0.0,2205.0,2855.40844726562,0.151374712586403,4.5286340713501,1.0,2720.92529296875,0.264858663082123,7.57611083984375,2.0,0.0,15.445704460144,2.0,9.38411235809326,625.0,3.0,0.0,0.94494080543518,8.90116310119629,0.0,0.0486111119389534,1.56826853752136,2.0,0.412740916013718,6.72618103027344
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,0.142857149243355,0.0642559081315994,1.02980756759644,0.0,2.0169792175293,9.13782787322998,1.15470051765442,4.0,3.30192732810974,1.18151795864105,1.28480136394501,5.68507051467896,2.41710042953491,268.040008544922,0.825921177864075,4.76262807846069,0.0,28.9744453430176,0.273515462875366,4.00729942321777,0.0,17.2318420410156,0.758906960487366,0.110772527754307,2.94267082214355,25.1353168487549,2.0565938949585,31.99928855896,0.428571432828903,1.00982761383057,0.445177972316742,10.0833330154419,0.482896149158478,0.0,0.0,0.0,26.3351039886475,4.296875,0.75,0.0,0.366532981395721,0.0771516785025597,0.200000002980232,18.4599990844727,-0.174161747097969,0.804737865924835,2.25,0.0,-0.0576232820749283,0.333333343267441,0.0,6.0,0.0239135846495628,5.65685415267944,699.827697753906,0.235702261328697,0.0,-0.00718636950477958,0.0,0.0,2.0,782.21923828125,2.0,1028.76110839844,0.0,0.0,192.0,965.876586914062,0.0555555559694767,2.03365111351013,2.0,568.75390625,0.189678534865379,2.78993105888367,0.0,0.0,8.23898410797119,0.0,3.54953527450562,118.0,0.0,0.0,0.0,4.01333904266357,0.0,0.020833333954215,0.86472499370575,0.0,0.0,2.93570041656494
-InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,0.0,0.043919637799263,0.448966205120087,2.0,1.86692380905151,11.8031187057495,0.0,2.0,1.19055080413818,0.410016417503357,1.16631376743317,7.71954536437988,0.0,385.049987792969,0.624105930328369,6.32801246643066,0.0,33.3344345092773,0.297938764095306,4.33117723464966,0.0,21.232120513916,0.858007609844208,0.116120301187038,3.38026475906372,27.4010753631592,2.29065799713135,24.6821365356445,0.454545468091965,1.44686317443848,0.304342657327652,14.0625,0.779138445854187,1.0,0.0,0.0,23.6706695556641,8.14404392242432,0.833333313465118,0.0,0.396930009126663,0.0,0.0,41.8199996948242,-0.332251310348511,0.78147441148758,6.36999988555908,0.0,0.213571786880493,7.45430564880371,0.0,6.0,-0.0671512931585312,7.37723922729492,803.087219238281,0.0,2.0,-0.0469579882919788,0.0,0.0,2.0,851.584594726562,4.0,996.670837402344,0.0,0.0,537.0,879.089599609375,0.0833333358168602,1.12162148952484,1.0,713.855102539062,0.142258897423744,1.73492097854614,1.0,0.0,9.79407691955566,1.0,1.96626496315002,273.0,0.0,0.0,0.0,5.31082391738892,0.0,0.0277777779847383,0.370448738336563,0.0,0.5,3.35380482673645
-InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,0.0,0.0841508135199547,1.46475899219513,1.0,3.08568215370178,13.6649255752563,1.35788226127625,4.0,4.13085174560547,1.57182514667511,2.22398972511292,9.20270824432373,1.08274495601654,682.049987792969,1.3208122253418,7.84785556793213,0.0,35.9199523925781,0.793059766292572,6.12364768981934,0.0,25.2875881195068,0.7348792552948,0.329867243766785,5.11762857437134,34.9699668884277,3.84182238578796,37.2537956237793,0.5,2.49677777290344,0.621722519397736,15.3900003433228,1.37137305736542,0.0,0.0,0.0,41.8374404907227,7.69526624679565,1.0,0.200000002980232,0.26328906416893,0.0700673311948776,0.0,,-0.076519750058651,1.03125095367432,4.5,2.0,-0.0471463613212109,8.05471801757812,0.0,8.0,-0.0450176931917667,13.6343536376953,1278.5595703125,0.164266422390938,0.0,0.000437161012087017,1.0,0.0,2.0,1452.68029785156,7.0,1912.169921875,0.0,0.0,720.0,1894.71276855469,0.170103460550308,2.16528463363647,1.0,1612.59521484375,0.24753525853157,3.54835987091064,1.0,0.0,11.8190212249756,1.0,4.65950155258179,300.0,0.0,0.0,0.0,6.4038782119751,0.0,0.0489014610648155,1.04687249660492,0.0,0.0,4.72640943527222
-InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,0.0,0.164400517940521,3.54094767570496,1.0,5.06316947937012,15.8948230743408,0.0,10.0,16.1332454681396,4.78059816360474,3.19599485397339,9.73495864868164,0.0,364.079986572266,2.09383940696716,9.38041877746582,0.0,68.8254623413086,1.20944762229919,8.32312965393066,0.0,34.3746070861816,0.805894315242767,0.629848182201385,5.84993171691895,57.7492179870605,4.48265647888184,88.6063537597656,0.5,2.89143300056458,1.22670710086823,17.3553714752197,1.63741481304169,2.0,0.0,0.0,76.0386962890625,6.62993574142456,1.0,0.0,0.291775077581406,0.398520827293396,0.0,40.4599990844727,-0.0473481863737106,1.98477494716644,3.34710741043091,0.0,-0.0542925596237183,0.595275402069092,0.0,10.0,-0.0322443544864655,10.9242362976074,1835.46459960938,0.858600735664368,0.0,-0.0217030700296164,1.0,0.0,6.0,2166.58520507812,2.0,3092.42138671875,0.0,0.0,860.0,3270.96704101562,0.090721845626831,5.35011386871338,0.0,2545.82104492188,0.427037388086319,7.32470655441284,0.0,0.0,14.5595951080322,0.0,11.3090038299561,286.0,0.0,0.0,0.16666667163372,7.71070098876953,0.0,0.0360843911767006,2.87041640281677,0.0,0.0,6.5242166519165
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.00999999046326,0.0,0.0,0.0,2.35998797416687,0.0,0.0,0.0,1.16618525981903,0.926039040088654,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.118922658264637,0.0,0.0,23.7900009155273,-0.0594613291323185,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.7436246871948,0.0,0.0,0.0,0.0,0.0,0.0,5.85309076309204,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.02456390857697,0.0,0.0,2.0,0.0,0.0,0.0,0.258198887109756,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.412740916013718,0.0,5.67750644683838,4.0,8.14529705047607,10.1568546295166,3.34758639335632,0.0,0.0,4.92355966567993,7.65718603134155,6.1819806098938,0.0,685.059997558594,4.77620124816895,4.76776695251465,1.0,38.5826110839844,3.56829428672791,3.0909903049469,0.0,34.3139381408691,0.766610980033875,1.16189503669739,2.38388347625732,44.3260612487793,1.10355341434479,34.389705657959,0.5,0.728553414344788,2.19089031219482,13.0,0.25,0.0,1.0,0.335410207509995,35.8325004577637,7.40816307067871,1.0,0.0,0.324194967746735,0.0,0.5,110.959999084473,-0.25776344537735,0.926776707172394,6.12244892120361,0.0,0.207857683300972,1.47084140777588,0.0,0.0,-0.19646829366684,0.0,920.453491210938,0.0,6.0,0.125257968902588,0.0,0.0,0.0,953.295166015625,0.0,1078.37683105469,0.0,0.0,280.0,1023.54962158203,0.0,1.43566012382507,2.0,869.674133300781,0.0,2.31066012382507,0.0,0.0,11.6607990264893,0.0,1.73299515247345,146.0,0.0,0.0,0.0,9.67852687835693,2.0,0.0,3.29203581809998,0.0,0.0,9.97224903106689
-InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,0.814325273036957,0.0383675172924995,1.68115901947021,2.0,2.94912719726562,17.947229385376,3.25857257843018,4.0,4.13085174560547,2.1241626739502,2.04498720169067,10.4842882156372,3.91424512863159,863.099975585938,1.43785881996155,10.725323677063,0.0,31.6839733123779,0.70361715555191,6.88235902786255,0.0,27.7901458740234,0.869960129261017,0.347575187683105,5.42603302001953,44.4582748413086,4.89762687683105,45.1969032287598,0.444444447755814,3.61649513244629,0.838813781738281,21.043478012085,1.94220995903015,0.0,0.0,0.0134987309575081,52.2169647216797,8.39273357391357,0.800000011920929,0.0,0.468742489814758,0.114049226045609,0.0,71.5199966430664,-0.213988929986954,3.13522124290466,5.5,1.0,0.039333138614893,1.88988161087036,3.0,5.0,0.091245673596859,8.5908784866333,1184.10607910156,0.851455628871918,5.0,-0.0441547483205795,0.0,2.0,0.0,1382.46472167969,2.0,1943.64770507812,0.0,1.0,1078.0,2152.31225585938,0.0555555559694767,4.830078125,0.0,2137.96752929688,0.124002821743488,6.51092433929443,1.0,0.0,12.3845481872559,0.0,10.3406858444214,309.0,0.0,0.0,1.44224953651428,6.41943359375,0.0,0.020833333954215,1.25900554656982,4.0,0.0,4.84636640548706
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.25,0.0,0.488938212394714,0.0,1.75136542320251,5.91421365737915,0.0,0.0,0.0,0.0,0.33557802438736,3.12132024765015,0.0,154.050003051758,0.0,2.87132024765015,0.0,20.6870937347412,0.0,1.91421353816986,0.0,20.7647323608398,0.630530416965485,0.0,0.25,20.2653427124023,0.0,8.99843120574951,0.5,0.0,0.589073300361633,7.0,0.0,0.0,1.0,0.0790964961051941,1.0,2.34375,1.0,0.0,0.311242431402206,0.0,0.0,87.4300003051758,-0.270283311605453,1.20710682868958,2.66666674613953,0.0,0.206535488367081,0.0,0.0,0.0,-0.106848865747452,0.0,224.317779541016,0.0,0.0,0.0149754844605923,0.0,0.0,0.0,218.237945556641,0.0,237.654052734375,0.0,0.0,44.0,155.851867675781,0.0,1.70710682868958,1.0,27.5131607055664,0.0,1.0,0.0,1.0,5.28974771499634,0.0,0.0,34.0,0.0,0.0,0.0,3.39047694206238,1.0,0.0,0.91981852054596,1.0,0.5,2.66997361183167
-InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,0.0,0.0710250064730644,0.365296095609665,1.0,1.30667591094971,8.55204200744629,0.0,0.0,2.38110160827637,0.330557614564896,0.831776738166809,5.73718357086182,0.0,397.059997558594,0.469137102365494,5.46255350112915,0.0,14.1599283218384,0.238987594842911,3.35105729103088,0.0,14.6618528366089,0.8059783577919,0.103508926928043,3.01319003105164,18.5722637176514,1.86326289176941,14.8280382156372,0.5,1.33633148670197,0.310001134872437,8.59171581268311,0.573766946792603,0.0,0.0,0.0,14.8246688842773,3.3950617313385,1.0,2.67269611358643,0.274559199810028,0.0,0.0,,-0.257948398590088,0.98559856414795,2.49307489395142,0.0,0.281851977109909,1.0,0.0,0.0,-0.290753066539764,2.71847081184387,614.731079101562,0.0,0.0,0.160171255469322,3.0,0.0,0.0,701.56494140625,0.0,809.763977050781,0.0,0.0,201.0,699.65869140625,0.234708055853844,1.13807117938995,0.0,553.267578125,0.339345902204514,2.17271661758423,3.0,0.0,6.43877744674683,1.0,2.31975698471069,126.0,3.0,0.0,0.0,3.7983021736145,0.0,0.0801747217774391,0.277726292610168,0.0,0.0,2.83387994766235
-InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.16666667163372,0.0655177310109138,6.37894535064697,3.0,9.15103435516357,13.4328746795654,2.60468912124634,2.0,0.333333343267441,5.63368225097656,8.21018314361572,8.59346580505371,0.478091448545456,850.070007324219,5.11293649673462,7.32878637313843,,51.2953643798828,4.05038070678711,5.23523759841919,,42.2656745910645,0.681429505348206,2.44117069244385,4.01741123199463,58.8993225097656,2.57637596130371,49.6327514648438,0.454545468091965,1.54124927520752,2.58399653434753,16.0555553436279,0.836242616176605,,,0.335410207509995,46.1238098144531,8.22684288024902,0.833333313465118,0.0,0.341792225837708,0.0,0.5,110.959999084473,-0.258440911769867,1.41957592964172,6.14400005340576,0.0,0.201358571648598,5.32517290115356,,6.0,-0.194342568516731,5.51069116592407,1418.84057617188,0.0,4.0,0.0954204350709915,0.0,,,1551.7314453125,4.0,1910.88977050781,0.0,,708.0,1798.82666015625,0.0833333358168602,2.27692127227783,,1452.2431640625,0.142258897423744,3.26561498641968,0.0,0.0,14.3969869613647,0.0,2.90467572212219,307.0,0.0,0.0,0.0,11.1060810089111,,0.0277777779847383,3.89029359817505,,0.0,11.2886247634888
-InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,0.0,0.346851021051407,3.99146032333374,0.0,5.86903953552246,14.2756567001343,0.0,2.0,12.7624530792236,5.61305141448975,4.54733562469482,9.66823387145996,0.0,296.059997558594,3.71890878677368,8.4661693572998,0.0,34.5244216918945,2.40251278877258,7.9914379119873,0.0,29.6756954193115,0.828878462314606,1.52427458763123,6.77163600921631,47.0190200805664,5.76115036010742,65.8111114501953,0.444444447755814,4.09578990936279,0.96083414554596,14.9173555374146,2.90776705741882,0.0,0.0,0.0,53.3403434753418,6.01171875,0.800000011920929,0.0,0.486324965953827,0.331546127796173,0.0,,-0.114097781479359,1.26256453990936,2.49343585968018,0.0,-0.0961565524339676,4.19578075408936,0.0,10.0,0.0597569458186626,14.3636169433594,1881.42578125,0.508714139461517,0.0,-0.08978271484375,0.0,0.0,0.0,2310.60913085938,4.0,3404.0927734375,0.0,0.0,724.0,3657.9609375,0.175925925374031,3.89331889152527,0.0,2892.39599609375,0.417773127555847,6.67327117919922,6.0,0.0,11.6245155334473,0.0,10.3786191940308,306.0,0.0,0.0,0.200000002980232,7.48245429992676,0.0,0.168402776122093,2.72970271110535,2.0,0.0,6.50081920623779
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.05000019073486,0.0,3.0,0.0,46.0090942382812,0.0,0.0,0.0,33.2377510070801,,0.0,0.0,10.6468143463135,0.0,0.0,0.5,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1127.91345214844,0.0,0.0,86.25,-902.330749511719,2.0,,0.0,338.374053955078,0.0,0.0,0.0,0.0,0.0,15.4143323898315,0.0,0.0,0.0,0.0,0.0,0.0,15.0307598114014,0.0,14.0874357223511,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.73203825950623,0.0,0.0,12.0,0.0,0.0,3.0,0.948683321475983,0.0,0.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,0.0143443830311298,0.0745356008410454,0.0,0.756193578243256,5.11288404464722,0.0,1.0,0.0,0.0573775321245193,0.427994102239609,3.3938467502594,0.0,127.01000213623,0.242140486836433,2.74318218231201,,7.77446889877319,0.0286887660622597,1.89384686946869,,7.33209180831909,0.456960737705231,0.0,1.30671286582947,8.66418361663818,0.901047587394714,5.66418409347534,0.25,0.20412415266037,0.0745356008410454,5.14285707473755,0.0,,,0.0,1.33209192752838,2.34375,0.333333343267441,0.0,0.0549920089542866,0.0,0.0,20.2299995422363,-0.0175801925361156,0.288675129413605,1.5,0.0,-0.00918847601860762,6.08364343643188,,6.0,-0.000699272553902119,3.04182171821594,270.770050048828,0.0,0.0,-2.80631793430075e-05,0.0,,,280.435668945312,5.0,309.035888671875,0.0,,42.0,183.180419921875,0.102062076330185,0.40824830532074,,28.9534301757812,0.102062076330185,0.433012694120407,0.0,0.0,3.83396482467651,,0.40824830532074,45.0,,0.0,0.0,2.13429045677185,,0.0320750139653683,0.086066298186779,,0.0,1.33554911613464
-InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,2.01999998092651,0.0,0.70710676908493,0.0,46.6180801391602,0.0,0.0,0.0,7.81886053085327,0.642983555793762,0.0,0.0,7.75825214385986,0.0,0.0,0.5,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.11546678841114,0.0,0.0,23.7900009155273,-0.0575265251100063,0.0,0.0,0.0,-0.000206869022804312,0.0,0.0,0.0,0.0,0.0,73.8623504638672,0.0,0.0,0.0,0.0,0.0,0.0,51.1632652282715,0.0,20.2006053924561,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.91117453575134,0.0,0.0,6.0,0.0,0.0,0.0,1.20558726787567,0.0,0.0,0.0,0.0,0.0,0.439155042171478
-InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,0.0,0.0817336365580559,1.50493860244751,2.0,3.79345273971558,22.4743270874023,1.14099156856537,6.0,7.40534687042236,1.65050780773163,2.41224527359009,14.0230941772461,1.00009059906006,1066.11999511719,1.51451098918915,13.5483522415161,0.0,48.0001564025879,0.757214725017548,9.75496673583984,0.0,38.6269454956055,0.557071089744568,0.423099100589752,7.43822765350342,60.7958450317383,5.98611402511597,63.0229530334473,0.5,3.86503672599792,0.782682538032532,26.2539024353027,2.7624499797821,0.0,0.0,0.0134987309575081,60.5966949462891,11.7438020706177,1.0,0.0,1.05155885219574,0.115710437297821,0.608220219612122,95.9700012207031,-0.558466255664825,3.24673223495483,7.82840251922607,2.0,0.0591758377850056,5.83003234863281,3.0,10.0,0.220341101288795,17.3613338470459,1492.07922363281,0.838727176189423,4.0,-0.616881966590881,0.0,1.0,1.0,1724.41589355469,6.0,2355.9091796875,0.0,0.0,2719.0,2448.91479492188,0.136082768440247,5.52587032318115,3.0,2200.4296875,0.276854544878006,7.19236278533936,2.0,0.0,15.9510536193848,0.0,9.98253154754639,737.0,0.0,0.0,1.19526600837708,8.56147193908691,0.0,0.0481125228106976,1.33146333694458,4.0,2.51648926734924,5.96944141387939
-InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,0.0,0.0459180399775505,0.725646257400513,1.0,3.24703359603882,16.614673614502,2.22053337097168,4.0,2.21892499923706,0.755476355552673,2.09905982017517,11.7928266525269,1.32820665836334,1473.0400390625,1.38088130950928,10.0487499237061,0.0,26.6833953857422,0.580627024173737,7.8858995437622,0.0,28.3249225616455,0.719386041164398,0.335092395544052,6.28005695343018,37.2067565917969,5.14185523986816,34.0956687927246,0.5,2.82764840126038,0.423495441675186,18.7810649871826,1.98469686508179,0.0,0.0,0.0,27.3249225616455,10.222222328186,1.0,0.0,0.483245104551315,0.0,0.608220219612122,40.5800018310547,-0.255950272083282,1.10517168045044,6.68244552612305,2.0,-0.0325442887842655,16.9528312683105,0.0,15.0,0.085862934589386,15.897159576416,1299.77062988281,0.0,2.0,-0.147970616817474,1.0,0.0,0.0,1444.0517578125,13.0,1817.96533203125,0.0,0.0,1693.0,1673.28503417969,0.287457466125488,2.02338242530823,3.0,1398.55725097656,0.262188702821732,2.94320964813232,0.0,0.0,13.4619693756104,0.0,3.75519585609436,638.0,0.0,0.0,0.0,7.82900428771973,0.0,0.0846979916095734,0.594517946243286,0.0,0.0,5.29396677017212
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.0,0.050458237528801,0.850783288478851,4.0,3.31069374084473,16.4933528900146,1.88038718700409,3.0,4.32963848114014,0.878518044948578,2.02693772315979,11.2195453643799,0.70085734128952,1430.0400390625,1.26641654968262,9.14390182495117,0.0,26.0978755950928,0.595686554908752,7.35468292236328,0.0,25.9925518035889,0.907110452651978,0.328884333372116,5.72011423110962,33.5414886474609,4.47736597061157,35.317195892334,0.5,2.55774283409119,0.34552201628685,19.3263893127441,1.6691118478775,0.0,0.0,0.0,34.645565032959,10.7799997329712,1.0,0.0,0.550307333469391,0.0448895953595638,0.200000002980232,52.5999984741211,-0.373200178146362,0.947694182395935,6.42804956436157,2.0,0.20719438791275,16.0009994506836,0.0,9.0,-0.0427294597029686,16.7202339172363,1245.00085449219,0.248005643486977,3.0,-0.318189740180969,2.0,0.0,0.0,1384.1923828125,9.0,1746.57409667969,0.0,0.0,1340.0,1744.67468261719,0.185395404696465,2.37849545478821,2.0,1535.60217285156,0.168393835425377,3.67015910148621,2.0,0.0,13.1575727462769,0.0,5.07293701171875,492.0,0.0,0.0,0.200000002980232,7.69254112243652,0.0,0.0598527938127518,0.689586639404297,2.0,1.26491105556488,5.09678745269775
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.0226804614067078,0.253933906555176,1.0,1.25107300281525,5.81999111175537,2.00414514541626,1.0,0.0,0.169289261102676,0.713712811470032,3.9318516254425,0.5,268.0,0.407100260257721,2.91228413581848,,8.0,0.123928338289261,2.30209517478943,,8.0,0.843566119670868,0.0453609228134155,1.59538793563843,9.0,1.10517168045044,7.0,0.400000005960464,0.348461717367172,0.117851130664349,6.125,0.144337564706802,,,0.0,3.0,3.11111116409302,0.666666686534882,0.0,0.00121357454918325,0.0,0.0,0.0,-0.000279268540907651,0.20412415266037,1.79999995231628,0.0,-0.000278649618849158,7.73231601715088,,5.0,-4.63812102680095e-05,3.96540641784668,380.579162597656,0.0,1.0,-2.44767352342024e-06,1.0,,,395.764465332031,5.0,444.308013916016,0.0,,64.0,321.839263916016,0.102062076330185,0.492799282073975,,118.681030273438,0.0721687823534012,0.594861328601837,0.0,,5.09385824203491,,0.492799282073975,60.0,,0.0,0.0,2.97134375572205,,0.0320750139653683,0.253933906555176,,0.0,1.83915197849274
-InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,0.0,0.0437819585204124,1.39559316635132,8.0,4.32777738571167,16.8196258544922,1.95609426498413,4.0,6.89726161956787,1.48693943023682,3.05996179580688,10.9692344665527,1.86484360694885,1994.05004882812,1.96998369693756,9.8835334777832,0.0,26.8723449707031,1.34899568557739,7.27757406234741,0.0,25.9925518035889,0.753469526767731,0.786048769950867,6.30724716186523,36.0953903198242,4.09960126876831,39.317195892334,0.300000011920929,3.33329963684082,0.64108020067215,19.3263893127441,1.81424129009247,3.0,0.0,0.0,45.3047866821289,9.474609375,0.428571432828903,0.0,0.460017919540405,0.052069615572691,0.0,,-0.217294499278069,1.61520767211914,6.09418296813965,1.0,0.0593535155057907,12.6762380599976,0.0,4.0,-0.117039069533348,19.0980911254883,1420.81787109375,0.212690398097038,1.0,0.107999637722969,10.0,0.0,0.0,1595.26159667969,2.0,2066.02978515625,0.0,0.0,1150.0,2217.919921875,0.0555555559694767,2.87188720703125,1.0,2230.19287109375,0.182469829916954,5.10298681259155,1.0,0.0,13.6243925094604,0.0,6.22625827789307,392.0,0.0,0.0,0.92028933763504,8.40971183776855,0.0,0.020833333954215,1.04144847393036,1.0,0.970983564853668,6.39900779724121
-InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,1.29685282707214,0.117741622030735,1.47128522396088,0.0,3.46250462532043,16.1125202178955,7.77146196365356,6.0,3.27389073371887,1.49078774452209,2.23682713508606,10.4523973464966,6.40648508071899,1654.03002929688,1.2901850938797,9.57104778289795,0.0,23.079963684082,0.725323855876923,7.27881050109863,0.0,24.1632976531982,0.687974810600281,0.209164381027222,5.45541572570801,32.3847160339355,4.05596828460693,31.9942226409912,0.5,2.72839641571045,0.900179088115692,18.3402652740479,1.20028328895569,0.0,0.0,0.0,24.3570995330811,8.74089527130127,1.0,0.25,0.221172869205475,0.0745356008410454,0.0,27.9599990844727,-0.186606049537659,1.67076325416565,5.86419773101807,0.0,0.165028631687164,6.14065170288086,0.0,8.0,-0.158543229103088,12.7102041244507,1387.87707519531,0.235702261328697,4.0,0.112170286476612,0.0,0.0,0.0,1542.56420898438,6.0,2000.84338378906,0.0,1.0,1261.0,1882.27136230469,0.136082768440247,3.12910223007202,0.0,1428.86767578125,0.368390560150146,4.07780075073242,0.0,0.0,13.9604425430298,2.0,5.09798383712769,493.0,0.0,0.0,0.0,7.40329027175903,0.0,0.0481125228106976,1.28525996208191,0.0,0.0,5.73448991775513
-InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,0.0833333358168602,0.147609978914261,2.34762477874756,2.0,4.33819580078125,19.5934944152832,1.50225532054901,4.0,10.0921936035156,2.77377724647522,2.88491129875183,12.1668100357056,3.23540425300598,1199.10998535156,1.86367797851562,11.386176109314,0.0,49.3350105285645,0.98779582977295,9.14730930328369,0.0,35.3342971801758,0.744076907634735,0.587563931941986,7.57652282714844,55.9228210449219,5.15545129776001,64.8817825317383,0.461538463830948,3.44541645050049,1.00164437294006,22.2908096313477,2.49416971206665,0.0,0.0,0.0,67.1819458007812,9.46745586395264,0.857142865657806,0.0,0.886712074279785,0.207344710826874,0.0,,-0.559253811836243,2.25423812866211,5.09342575073242,1.0,0.29700893163681,1.57780849933624,3.0,5.0,-0.28104293346405,11.0652961730957,1594.91943359375,0.768694400787354,4.0,0.130621001124382,2.0,0.0,2.0,1875.72497558594,2.0,2650.70825195312,0.078567422926426,2.0,1687.0,2735.28344726562,0.303412228822708,5.29610776901245,1.0,2494.30322265625,0.617656052112579,8.33028793334961,2.0,0.0,15.3218173980713,0.0,11.1513414382935,526.0,1.0,0.0288675129413605,0.111111111938953,8.43720054626465,0.0,0.0925863832235336,1.94238328933716,2.0,0.471404522657394,6.36074876785278
-InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,1.42173683643341,0.204523503780365,2.34572005271912,1.0,4.82290697097778,22.4325103759766,6.40968894958496,3.0,4.62200021743774,2.44044899940491,3.28390169143677,14.7261657714844,5.37931966781616,3166.07006835938,2.03958749771118,14.0650482177734,0.0,35.1778411865234,0.955175757408142,10.1158876419067,0.0,36.5707473754883,0.975184500217438,0.522760212421417,8.48501682281494,51.9783363342285,6.22382640838623,49.0339584350586,0.5,3.89522290229797,1.89100027084351,25.6198348999023,2.68826079368591,0.0,0.0,0.20412415266037,46.5877494812012,11.9234399795532,1.0,0.25,0.625993251800537,0.12015949934721,0.400594353675842,,-0.283996939659119,3.11484742164612,8.06584358215332,2.0,-0.0151806613430381,11.0891923904419,0.0,10.0,-0.102268852293491,16.3088397979736,1874.20678710938,0.365856766700745,6.0,0.0556135140359402,1.0,0.0,0.0,2135.89038085938,9.0,2886.197265625,0.078567422926426,1.0,3340.0,2660.28442382812,0.453641355037689,4.28997325897217,3.0,2360.06176757812,0.590638935565948,6.93486785888672,1.0,0.0,18.7400798797607,1.0,8.57505989074707,924.0,1.0,0.0430331490933895,0.0,10.412296295166,0.0,0.188332498073578,1.81360375881195,1.0,0.543690204620361,8.65423011779785
-InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,0.577757060527802,0.0614002831280231,1.51105725765228,0.0,2.9913158416748,15.7151784896851,2.00414514541626,4.0,4.32963848114014,1.87703907489777,1.79952001571655,8.93735885620117,5.36573028564453,709.090026855469,1.24403214454651,9.91368865966797,0.0,33.6772689819336,0.64859277009964,6.53552770614624,0.0,31.4720516204834,0.691609859466553,0.346795320510864,4.00502729415894,51.273250579834,3.41095876693726,45.5094223022461,0.444444447755814,2.04468035697937,1.05971682071686,18.0499992370605,1.35135185718536,1.0,0.0,0.0595393516123295,34.4396209716797,6.40582704544067,0.800000011920929,0.25,0.669961452484131,0.185758993029594,0.0,87.1399993896484,-0.306460589170456,3.42009282112122,4.76470565795898,1.0,-0.213711097836494,0.333333343267441,3.0,4.0,0.20729586482048,5.9111213684082,1220.27478027344,2.04636240005493,3.0,0.0475256852805614,0.0,0.0,0.0,1399.18811035156,2.0,1991.07641601562,0.0,0.0,804.0,1965.10925292969,0.0555555559694767,6.36481714248657,0.0,1605.30102539062,0.189678534865379,5.76384973526001,1.0,0.0,11.3666276931763,1.0,7.62014389038086,280.0,1.0,0.0,0.595275402069092,6.21756982803345,0.0,0.020833333954215,1.5284651517868,2.0,0.0,5.10458946228027
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.908560276031494,0.0,0.272406101226807,1.0,0.999393343925476,5.91421365737915,3.30192732810974,0.0,0.0,0.0,0.102062076330185,3.12132024765015,0.0,214.009994506836,0.0,2.87132024765015,0.0,7.77446889877319,0.0,1.91421353816986,0.0,6.33209180831909,0.768234312534332,0.0,0.25,8.99627590179443,0.0,6.66418409347534,0.5,0.0,0.525750935077667,7.0,0.0,1.0,0.0,0.079056940972805,1.0,2.34375,1.0,0.0,0.0844352319836617,0.0,0.0,20.2299995422363,-0.0301410686224699,1.20710682868958,2.66666674613953,0.0,-0.0126671520993114,0.5,0.0,0.0,0.000635935924947262,0.0,256.9697265625,0.0,2.0,-4.53322791145183e-05,1.0,0.0,0.0,253.423736572266,0.0,292.965393066406,0.0,0.0,44.0,174.417388916016,0.0,1.70710682868958,0.0,24.9295864105225,0.0,1.0,0.0,0.0,4.73167085647583,0.0,0.0,34.0,0.0,0.0,0.0,2.32294201850891,0.0,0.0,0.626202881336212,0.0,0.0,1.77174508571625
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,1.60356748104095,0.0505042672157288,2.20140957832336,0.0,2.98600840568542,10.930721282959,0.0,0.0,1.65096366405487,2.22962236404419,1.82686865329742,6.37522745132446,3.77047395706177,842.059997558594,1.01926302909851,6.43642997741699,0.0,22.3421745300293,0.72777646780014,4.69280290603638,0.0,19.0563793182373,0.584425568580627,0.466049015522003,3.51274609565735,27.6357707977295,2.06527900695801,31.883472442627,0.428571432828903,1.25112187862396,1.72354829311371,12.0714282989502,0.874857902526855,0.0,0.0,0.288675129413605,25.6315822601318,4.24489784240723,0.75,1.0,0.268598765134811,0.292894273996353,0.0,,-0.130628883838654,2.03544330596924,2.53439998626709,1.0,-0.0144954202696681,0.0,0.0,0.0,-0.0335677973926067,0.0,1007.70196533203,0.628930926322937,3.0,0.0521466694772243,1.0,0.0,0.0,1140.0166015625,0.0,1578.50500488281,0.0,1.0,284.0,1519.49462890625,0.0555555559694767,3.39415693283081,0.0,1103.51623535156,0.17817260324955,5.17769384384155,1.0,1.0,9.81225776672363,0.0,6.40128183364868,144.0,2.0,0.0,0.0,5.78068113327026,1.0,0.0186339002102613,1.90344846248627,1.0,0.0,5.33920860290527
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,0.0,0.11434417963028,1.70420050621033,0.0,3.44985365867615,16.0161437988281,0.0,7.0,15.1241436004639,2.05662989616394,2.38159418106079,10.3799180984497,0.0,834.070007324219,1.62139940261841,10.0367803573608,0.0,27.4212837219238,0.926616668701172,8.61163425445557,0.0,26.6567363739014,,0.529114484786987,7.13195848464966,41.3134727478027,5.547278881073,48.6331558227539,0.5,4.11344289779663,0.687337934970856,16.84375,2.80223941802979,5.0,0.0,0.0,44.1858177185059,6.48148155212402,1.0,0.0,0.730861186981201,0.115376368165016,0.0,127.449996948242,-0.126953318715096,1.96120929718018,3.16534781455994,0.0,-0.251307457685471,2.60102272033691,0.0,1.0,-0.146527543663979,15.9185342788696,1322.07177734375,0.62265956401825,0.0,0.230812728404999,12.0,0.0,0.0,1593.6826171875,5.0,2329.41552734375,0.0,0.0,986.0,2463.5390625,0.168957859277725,4.74640226364136,1.0,2039.6943359375,0.533011436462402,7.5570855140686,1.0,0.0,11.0940160751343,0.0,11.1309700012207,368.0,0.0,0.0,2.4663667678833,6.34999465942383,0.0,0.0618999414145947,1.31305491924286,1.0,1.41714465618134,4.93372344970703
-InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,0.0,0.0498838983476162,1.07178688049316,0.0,2.02767515182495,12.4556655883789,0.666666686534882,4.0,5.45069169998169,1.15734958648682,1.22511601448059,7.34111166000366,2.30526971817017,289.079986572266,0.715298771858215,7.15036106109619,0.0,20.9523086547852,0.334464758634567,5.15594100952148,0.0,19.0445117950439,0.611343741416931,0.112344652414322,3.84511208534241,27.5937900543213,2.87405204772949,29.4842166900635,0.333333343267441,2.1725332736969,0.46669140458107,14.0625,0.786863386631012,1.0,0.0,0.0,28.8404808044434,5.55765581130981,0.5,0.0,0.214048847556114,0.107677571475506,0.0,112.360000610352,-0.0482692793011665,1.63128232955933,3.25,1.0,0.0228537023067474,0.5,0.0,4.0,0.0647455826401711,5.67623996734619,737.714416503906,0.595967054367065,1.0,-0.147315219044685,0.0,2.0,0.0,857.123779296875,2.0,1187.60485839844,0.0,0.0,408.0,1204.37585449219,0.0555555559694767,3.47864675521851,0.0,920.047607421875,0.151780605316162,4.55761384963989,1.0,0.0,8.12933444976807,0.0,6.33161878585815,158.0,0.0,0.0,2.07621812820435,4.05581760406494,0.0,0.020833333954215,0.9360431432724,4.0,0.0,3.00028252601624
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,1.74896919727325,0.0,5.44970560073853,3.0,6.1216926574707,11.8973407745361,4.15736055374146,0.0,0.25,6.20048666000366,5.14186000823975,6.9696741104126,3.19577169418335,1159.05004882812,3.25746941566467,5.99574851989746,0.0,34.4548568725586,2.11401557922363,3.92992234230042,0.0,34.3120613098145,0.716332018375397,1.00390303134918,2.86220788955688,46.8755722045898,1.53402709960938,37.5733680725098,0.5,0.853501558303833,2.09599328041077,15.0,0.34552201628685,0.0,1.0,0.16778901219368,36.1652183532715,7.30246925354004,1.0,0.0,0.284359306097031,0.0,0.0,86.7099990844727,-0.241308927536011,1.50412690639496,6.22222232818604,0.0,0.20266580581665,0.56462162733078,0.0,0.0,-0.098823457956314,2.21041893959045,1027.95495605469,0.0,6.0,-0.0204157624393702,4.0,0.0,0.0,1107.3515625,0.0,1335.33129882812,0.0,0.0,386.0,1297.45678710938,0.0,2.12605309486389,1.0,1253.4677734375,0.0,3.61805701255798,0.0,0.0,12.2131633758545,0.0,3.96677088737488,164.0,0.0,0.0,0.0,7.98739242553711,2.0,0.0,3.26287221908569,1.0,0.5,7.9396915435791
-InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,0.0,0.103810988366604,1.52228581905365,0.0,3.73855066299438,16.4493827819824,0.0,4.0,5.63006162643433,1.74407553672791,2.43786215782166,10.9485082626343,0.0,863.070007324219,1.69425964355469,10.5998106002808,0.0,32.9456062316895,0.939475119113922,8.17261028289795,0.0,35.3634338378906,0.821185827255249,0.576150417327881,6.48517751693726,44.3205490112305,5.40375137329102,44.0454406738281,0.5,3.66796112060547,0.790209114551544,17.8111991882324,2.82216215133667,2.0,0.0,0.0323152802884579,38.0454406738281,7.48611116409302,1.0,1.0,0.330427646636963,0.131484463810921,0.0,107.699996948242,-0.121894910931587,2.38902163505554,4.34567880630493,0.0,-0.0595823004841805,10.8801965713501,0.0,14.0,-0.00379008566960692,17.2312812805176,1611.57250976562,0.652834713459015,0.0,0.0678284093737602,0.0,0.0,0.0,1881.17858886719,10.0,2662.93310546875,0.0,0.0,1236.0,2637.3544921875,0.225659012794495,4.14052724838257,0.0,2147.30981445312,0.366992384195328,5.68380975723267,0.0,0.0,12.245964050293,2.0,7.66769027709961,453.0,0.0,0.0,1.5,7.45955228805542,0.0,0.0769646093249321,1.33779466152191,2.0,0.0,5.62574052810669
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,0.516459047794342,0.0,3.88547134399414,1.0,6.72856330871582,9.61288452148438,0.825481832027435,0.0,0.0,1.85276019573212,3.07140851020813,5.57582759857178,0.814325273036957,397.070007324219,1.79480946063995,4.5698618888855,1.0,32.5893135070801,0.954594135284424,3.64472055435181,0.0,30.6388301849365,0.737047791481018,0.212132036685944,1.40253889560699,38.5858688354492,0.901047587394714,30.2580890655518,0.428571432828903,0.594861328601837,2.26160097122192,12.0,0.144337564706802,1.0,1.0,0.335410207509995,17.4464111328125,5.61224508285522,0.75,0.0,0.478371769189835,0.0,0.5,118.25,-0.358653157949448,1.215451836586,4.59183692932129,1.0,0.239044800400734,0.0,0.0,0.0,-0.154271006584167,1.0,666.173950195312,0.0,1.0,-0.135061085224152,0.0,0.0,0.0,704.431762695312,0.0,833.663330078125,0.0,0.0,218.0,724.608337402344,0.0,2.32490611076355,2.0,475.894866943359,0.0,2.09136271476746,1.0,0.0,9.70916080474854,1.0,1.24075376987457,120.0,0.0,0.0,0.0,7.31228303909302,1.0,0.0,4.25147008895874,0.0,0.400000005960464,8.24953651428223
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,0.224999994039536,2.0,0.956023514270782,4.40577745437622,0.0,0.0,0.0,0.0,0.597213566303253,2.8938467502594,0.0,114.029998779297,0.150000005960464,2.38962864875793,0.0,12.847728729248,0.0,1.64384686946869,1.0,8.33452606201172,0.734724938869476,0.0,1.12993609905243,11.9192867279053,0.288675129413605,5.33957052230835,0.333333343267441,0.0,0.150000005960464,4.16666650772095,0.0,0.0,0.0,0.0,0.0,1.63265311717987,0.5,0.5,0.155081227421761,0.0,0.0,63.189998626709,-0.111370421946049,0.288675129413605,0.979591846466064,0.0,0.0383092723786831,1.0,0.0,0.0,-0.00447946460917592,1.0,306.804779052734,0.0,2.0,0.0,0.0,0.0,0.0,315.960357666016,0.0,352.726928710938,0.144337564706802,0.0,26.0,90.0037307739258,0.144337564706802,0.40824830532074,0.0,0.0,0.0,0.433012694120407,1.0,0.0,4.20306777954102,1.0,0.0,29.0,1.0,0.0559016987681389,0.0,2.31420826911926,0.0,0.0750000029802322,0.212132036685944,0.0,0.0,1.55571103096008
-InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,0.0,0.0226804614067078,0.378841519355774,2.0,1.8179452419281,11.0960121154785,0.0,1.0,0.825481832027435,0.292058408260345,1.15537774562836,7.18154048919678,0.0,690.049987792969,0.664107263088226,6.1696605682373,0.0,16.7999401092529,0.312156647443771,3.90781426429749,0.0,16.1632976531982,0.800018429756165,0.160451516509056,3.15339183807373,20.3261127471924,1.91163158416748,16.1632976531982,0.5,1.05016076564789,0.252519905567169,13.0666666030884,0.652908384799957,0.0,0.0,0.0,15.1046934127808,7.30246925354004,1.0,0.5,0.183363944292068,0.0,0.0,97.7799987792969,-0.162602126598358,0.901047587394714,6.22222232818604,0.0,0.137566208839417,9.56307411193848,0.0,5.0,-0.115240670740604,5.81609010696411,780.186218261719,0.0,1.0,0.06144829839468,1.0,0.0,0.0,824.640808105469,5.0,956.5380859375,0.0,0.0,450.0,815.356872558594,0.102062076330185,1.03950572013855,0.0,658.674743652344,0.0721687823534012,1.61026334762573,2.0,1.0,8.37831497192383,0.0,1.32316255569458,235.0,2.0,0.0,0.0,4.65646553039551,0.0,0.0320750139653683,0.330944657325745,0.0,0.0,3.07605028152466
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,0.500584125518799,0.0,1.02661406993866,14.0,5.05840015411377,19.6231098175049,8.03979301452637,0.0,1.06664621829987,0.912182211875916,2.90082335472107,12.5656108856201,2.24943399429321,3839.0400390625,1.89997231960297,9.48250579833984,0.0,29.0978755950928,1.04085147380829,6.8658275604248,0.0,26.9925518035889,0.894692957401276,0.427991777658463,4.40548419952393,31.5414905548096,3.22417974472046,32.3209190368652,0.473684221506119,2.0799458026886,0.526099443435669,26.0,1.09640455245972,0.0,0.0,0.0,31.3209190368652,18.3673477172852,0.899999976158142,0.0,0.536209285259247,0.0,0.142857149243355,52.5999984741211,-0.334569275379181,0.98559856414795,15.7526750564575,2.0,0.124197535216808,16.182544708252,0.0,0.0,-0.0349373295903206,12.4563493728638,1303.87524414062,0.0,6.0,0.0354279801249504,12.0,0.0,0.0,1337.68701171875,0.0,1472.62731933594,0.0,0.0,2351.0,1475.82543945312,0.0,1.80209517478943,2.0,1392.97229003906,0.0,1.96531772613525,2.0,0.0,17.6871891021729,0.0,2.02986979484558,720.0,0.0,0.0,0.142857149243355,10.8788709640503,0.0,0.0,1.03025674819946,2.0,1.06904494762421,7.40613651275635
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0,0.0955731347203255,3.18857359886169,0.0,3.62600493431091,11.0414514541626,0.0,6.0,9.1254653930664,4.06783056259155,2.02002215385437,6.37478542327881,0.0,14.0799999237061,1.01001107692719,6.11695098876953,0.0,54.4726943969727,0.458130538463593,5.3014235496521,0.0,25.0318050384521,0.488642752170563,0.13349212706089,3.83057880401611,42.2883987426758,2.21158576011658,81.9136734008789,0.333333343267441,1.1485595703125,0.801852881908417,12.0714282989502,0.42459636926651,0.0,0.0,0.0,78.7167434692383,4.24489784240723,0.5,0.0,0.229722589254379,0.394132077693939,0.0,34.1399993896484,0.0272514652460814,1.4066948890686,2.02040815353394,0.0,-0.0752719342708588,0.0,0.0,6.0,-0.122439339756966,0.0,1083.04675292969,0.683855593204498,0.0,-0.0322349928319454,0.0,1.0,5.0,1269.25231933594,0.0,1798.45141601562,0.0,0.0,268.0,1833.33618164062,0.0370370373129845,3.83057880401611,0.0,1116.6455078125,0.206568524241447,6.0276346206665,0.0,0.0,9.93317699432373,0.0,8.44773578643799,128.0,0.0,0.0,0.5,4.92348861694336,0.0,0.015625,2.38675689697266,2.0,0.0,4.0654501914978
-InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,0.153978303074837,1.55003809928894,0.0,3.97399973869324,14.6564893722534,0.811975300312042,4.0,4.70796251296997,1.71054637432098,2.89336085319519,10.2415151596069,1.12478840351105,1024.06005859375,2.03223919868469,9.02552795410156,0.0,29.7566547393799,1.24576437473297,7.34465789794922,0.0,28.3329582214355,0.831657648086548,0.816305100917816,6.01191520690918,41.305248260498,4.795569896698,37.171085357666,0.461538463830948,3.18878483772278,0.657960414886475,15.8790168762207,2.48748064041138,1.0,0.0,0.0,32.3316383361816,7.51300716400146,0.857142865657806,1.5,0.412265479564667,0.020833333954215,0.0,,-0.400818735361099,1.23438096046448,4.26035499572754,0.0,0.360644429922104,9.22886180877686,0.0,12.0,-0.303841650485992,12.3759098052979,1506.81665039062,0.0833333358168602,0.0,0.231905117630959,0.0,0.0,0.0,1748.44152832031,8.0,2365.98657226562,0.096225045621395,0.0,1035.0,2143.92236328125,0.374227613210678,2.47339200973511,1.0,1800.95959472656,0.487523853778839,3.8482882976532,1.0,0.0,12.2235727310181,1.0,4.91855812072754,442.0,2.0,0.0360843911767006,0.0,7.26859760284424,1.0,0.113935373723507,1.13754570484161,0.0,0.5,5.57644748687744
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,0.0,0.358774691820145,3.40512537956238,2.0,3.06044721603394,11.9746913909912,0.0,3.0,1.5,4.19068765640259,2.68509030342102,7.30707883834839,0.0,336.059997558594,1.65385806560516,8.21418285369873,0.0,55.3382377624512,0.713439524173737,4.56915760040283,0.0,27.4228706359863,0.756635546684265,0.465789467096329,4.23251533508301,61.4646072387695,3.02530527114868,35.6584358215332,0.428571432828903,1.53140902519226,2.92533493041992,12.4567470550537,0.905484139919281,0.0,0.0,0.56646341085434,59.6902694702148,4.03292179107666,0.75,0.0,0.352139979600906,0.0897791907191277,0.0,,-0.152213901281357,2.89213728904724,3.02972650527954,0.0,0.0288239698857069,3.5395290851593,0.0,5.0,-0.0950807183980942,7.58543252944946,1275.19543457031,0.216506347060204,2.0,0.0345759019255638,1.0,0.0,5.0,1500.52685546875,3.0,1943.4736328125,0.0,0.0,422.0,1755.93395996094,0.451057553291321,2.71907210350037,1.0,1671.271484375,0.719786286354065,5.12033081054688,0.0,0.0,11.7239799499512,0.0,7.11767816543579,187.0,0.0,0.0,0.0,6.37024402618408,0.0,0.239314198493958,1.85770428180695,0.0,0.0,7.12198448181152
-InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,1.52452218532562,0.0633399710059166,2.05764985084534,1.0,3.67634153366089,14.4662551879883,4.24505424499512,3.0,1.89484846591949,1.73209011554718,2.59409713745117,8.8979959487915,4.96909332275391,1339.06005859375,1.21840238571167,8.18744468688965,0.0,33.4615631103516,0.812628924846649,5.51601457595825,0.0,32.4831008911133,0.899921596050262,0.385160058736801,4.93580198287964,39.388542175293,2.7502920627594,42.2247505187988,0.5,2.05519866943359,0.891286194324493,17.0526313781738,1.06612694263458,0.0,1.0,0.0228331927210093,36.9753074645996,7.69526624679565,1.0,0.0,0.444013297557831,0.102062076330185,0.5,82.6699981689453,-0.440693289041519,1.9415180683136,5.47919130325317,0.0,0.405420958995819,1.93097877502441,0.0,5.0,-0.176020309329033,6.11400985717773,1049.50805664062,0.117851130664349,5.0,-0.0648840069770813,1.0,0.0,0.0,1150.36511230469,3.0,1488.306640625,0.0,0.0,738.0,1451.59204101562,0.0680413842201233,2.866854429245,2.0,1271.87658691406,0.164266422390938,5.26436519622803,0.0,0.0,13.1371536254883,0.0,5.40619039535522,289.0,1.0,0.0,0.0,7.87600564956665,1.0,0.0240562614053488,1.48969662189484,1.0,1.0,5.69394445419312
-InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,0.5,0.0918058082461357,2.18428802490234,0.0,5.33173513412476,25.5872116088867,3.13917946815491,6.0,10.8246412277222,2.40214872360229,3.43300366401672,16.5787372589111,4.68361234664917,2291.09008789062,2.23324537277222,15.6707019805908,0.0,50.2622680664062,1.20035684108734,11.8141860961914,0.0,42.8561096191406,0.861746847629547,0.622400879859924,9.32054233551025,66.4170913696289,7.36962747573853,69.3166122436523,0.5,4.78556680679321,1.20931839942932,29.5544185638428,3.23324394226074,0.0,0.0,0.0134987309575081,66.4940414428711,13.6930475234985,1.0,0.0,0.858286559581757,0.199823915958405,0.200000002980232,71.3499984741211,-0.442383587360382,3.35943198204041,8.77198314666748,1.0,-0.0672165527939796,14.5121641159058,3.0,16.0,0.291839957237244,24.5746726989746,2124.35913085938,0.866504967212677,3.0,-0.322464466094971,2.0,0.0,1.0,2447.35620117188,12.0,3305.8134765625,0.0,0.0,4160.0,3428.24951171875,0.253436774015427,5.99612665176392,2.0,3203.98608398438,0.329381465911865,8.18830871582031,1.0,0.0,19.5999984741211,0.0,10.7099618911743,1011.0,1.0,0.0,0.0,11.022518157959,0.0,0.0839090570807457,1.99712836742401,1.0,0.534522473812103,8.39924049377441
-InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,1.62865054607391,0.656903982162476,2.84829187393188,4.0,5.44218969345093,18.0267333984375,4.50471115112305,1.0,5.31624794006348,3.06349778175354,3.73289752006531,11.8750476837158,6.24484920501709,2649.03002929688,2.50396299362183,11.4226684570312,,27.3234062194824,1.29267776012421,8.3823709487915,,28.6604595184326,0.85044813156128,0.730247676372528,6.8114652633667,38.7670211791992,5.10267877578735,33.988826751709,0.466666668653488,2.94622039794922,1.86685609817505,19.7530860900879,1.96376800537109,0.0,,0.16666667163372,35.0953903198242,8.34714031219482,0.875,0.0,0.443552732467651,0.193447262048721,0.25,39.439998626709,-0.235689505934715,2.38108277320862,5.04166650772095,1.0,0.0590870305895805,11.5209045410156,,6.0,-0.121481396257877,15.2958040237427,1549.29528808594,0.282117545604706,6.0,0.134320378303528,3.0,0.0,,1802.11047363281,5.0,2282.83447265625,0.614044845104218,0.0,1786.0,1956.80554199219,1.20906007289886,3.77821469306946,,1857.62939453125,1.42517483234406,5.55375480651855,2.0,0.0,15.8266744613647,0.0,6.86221694946289,622.0,0.0,0.475270658731461,0.0,9.34814643859863,,0.640454173088074,2.52641367912292,,0.577350258827209,8.44567012786865
-InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,0.133903786540031,1.64169728755951,0.0,3.94584107398987,15.5267333984375,0.811975300312042,4.0,4.70796251296997,1.8169618844986,2.73677349090576,10.6690349578857,1.12478840351105,1059.06994628906,1.86054420471191,9.43705081939697,0.0,31.5311241149902,1.09915542602539,8.02217483520508,0.0,31.8893566131592,0.930250704288483,0.714479506015778,6.36507511138916,43.9694328308105,5.01712369918823,42.4994506835938,0.461538463830948,3.36748886108398,0.62724781036377,16.84375,2.63830661773682,1.0,0.0,0.0,37.6600074768066,7.71349859237671,0.857142865657806,1.5,0.479863971471786,0.0798326954245567,0.0,,-0.40420737862587,1.35191607475281,4.11033010482788,0.0,0.343611121177673,9.22886180877686,0.0,12.0,-0.302956193685532,12.3759098052979,1641.39990234375,0.27578341960907,0.0,0.202382758259773,0.0,0.0,0.0,1923.25390625,8.0,2661.39819335938,0.096225045621395,0.0,1138.0,2538.46484375,0.374227613210678,3.20671892166138,1.0,2149.54321289062,0.465451836585999,4.80364608764648,1.0,0.0,12.2741861343384,1.0,6.30893564224243,461.0,2.0,0.0360843911767006,0.111111111938953,7.26495885848999,0.0,0.113935373723507,1.26727521419525,1.0,0.471404522657394,5.42807340621948
-InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,0.0,0.0263114888221025,0.615215361118317,1.0,1.84429216384888,10.5520420074463,0.995267927646637,2.0,2.00414514541626,0.546553790569305,1.14014768600464,6.63022899627686,1.19389832019806,394.040008544922,0.666793763637543,5.7958869934082,0.0,23.6216793060303,0.308752596378326,4.14483785629272,0.0,16.9482917785645,0.901683270931244,0.190750971436501,2.99296975135803,22.0000343322754,2.11055469512939,23.2123699188232,0.444444447755814,1.26173257827759,0.330037713050842,12.0714282989502,0.908465802669525,1.0,0.0,0.0,19.3980274200439,5.77777767181396,0.800000011920929,0.0,0.319087892770767,0.0240562614053488,0.0,49.6599998474121,-0.115065261721611,1.01474142074585,3.96000003814697,1.0,-0.0744911357760429,4.25141477584839,0.0,6.0,0.0461551249027252,9.17985534667969,737.130737304688,0.117851130664349,2.0,0.00142530095763505,0.0,0.0,1.0,803.393310546875,4.0,1004.70336914062,0.0,0.0,336.0,920.323181152344,0.0833333358168602,1.73148417472839,0.0,690.297912597656,0.107038088142872,2.31310272216797,2.0,0.0,8.45307636260986,1.0,2.45899152755737,186.0,0.0,0.0,0.125,4.60164880752563,0.0,0.0277777779847383,0.527670443058014,1.0,0.0,3.02995920181274
-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%29,0.5,0.0653127580881119,0.832568526268005,0.0,2.27131295204163,10.7151784896851,1.12924325466156,3.0,2.40685200691223,0.961604595184326,1.06239056587219,6.50290775299072,1.8685519695282,394.049987792969,0.713097870349884,6.09064865112305,,30.9199523925781,0.335849225521088,4.54996919631958,,19.0664920806885,0.942065834999084,0.168016538023949,2.67107915878296,28.6062393188477,2.12895488739014,35.3469047546387,0.5,1.23252642154694,0.670190572738647,12.0714282989502,0.735593199729919,,,0.0,19.508487701416,5.18559551239014,1.0,0.0,0.263285994529724,0.151864215731621,0.0,35.8300018310547,-0.211180791258812,1.24456429481506,3.59183669090271,0.0,0.164931923151016,1.65096366405487,,6.0,-0.107838593423367,6.4474196434021,851.107299804688,0.402368932962418,0.0,0.0185884088277817,0.0,0.0,,937.197570800781,3.0,1199.36389160156,0.0,1.0,321.0,1064.66394042969,0.0680413842201233,2.66405010223389,,714.386352539062,0.184195280075073,2.31010174751282,1.0,0.0,9.34147834777832,1.0,3.23732423782349,170.0,0.0,0.0,0.0,4.66078186035156,,0.0240562614053488,1.16583096981049,,0.0,3.71904253959656
-InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,0.0,0.174161031842232,0.824690282344818,1.0,2.61090803146362,11.6649255752563,1.48600459098816,4.0,3.92513632774353,0.910865664482117,1.80428862571716,8.30966281890869,1.76976454257965,884.030029296875,1.12569379806519,7.51555156707764,0.0,18.079963684082,0.595653831958771,5.46831512451172,0.0,19.9971122741699,0.689618349075317,0.28460219502449,4.745689868927,25.077075958252,3.59728169441223,23.6618518829346,0.444444447755814,2.31022477149963,0.481305956840515,12.055401802063,1.42558884620667,0.0,0.0,0.0,20.6618518829346,5.32544374465942,0.800000011920929,1.5,0.181324198842049,0.0372678004205227,0.0,,-0.151614397764206,1.03025674819946,3.26326751708984,0.0,0.118533045053482,7.41127014160156,0.0,9.0,-0.0335477255284786,11.4511032104492,1016.17602539062,0.0833333358168602,1.0,-0.0346460863947868,2.0,0.0,0.0,1175.66589355469,6.0,1441.07727050781,0.0,0.0,539.0,1378.85009765625,0.306186228990555,1.75726759433746,0.0,1154.00244140625,0.536210417747498,2.83969283103943,0.0,0.0,9.85009288787842,0.0,3.72367429733276,271.0,1.0,0.0,0.0,5.98763275146484,0.0,0.120450302958488,0.669819056987762,0.0,0.0,4.52309703826904
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.458566069602966,0.0518248938024044,1.60421061515808,4.0,3.04065036773682,13.5436058044434,5.12924671173096,3.0,3.30192732810974,1.97361660003662,2.05148530006409,8.65059566497803,3.5051908493042,1138.0400390625,1.33353197574615,6.84548091888428,0.0,27.6216793060303,0.709822356700897,5.72040605545044,0.0,21.446569442749,0.795882046222687,0.34363466501236,4.39829254150391,27.2214088439941,3.44876575469971,34.5335540771484,0.5,2.08665728569031,0.445908010005951,16.0555553436279,1.09568989276886,0.0,0.0,0.0,34.8369598388672,8.22684288024902,1.0,0.0,0.426489025354385,0.0976826399564743,0.0,29.5400009155273,-0.25822725892067,0.885265052318573,4.26666688919067,1.0,0.0738404244184494,5.81049728393555,0.0,4.0,-0.0806569904088974,10.6467142105103,1147.6552734375,0.275708943605423,5.0,0.0490607656538486,1.0,0.0,1.0,1290.78405761719,3.0,1707.10131835938,0.0,1.0,585.0,1881.43640136719,0.0680413842201233,2.42945027351379,1.0,1727.98400878906,0.155437618494034,4.09444189071655,1.0,0.0,11.9580812454224,0.0,6.00496006011963,220.0,0.0,0.0,0.0,6.71203660964966,0.0,0.0240562614053488,1.05579257011414,1.0,0.25,4.28075504302979
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.111111111938953,0.0344681032001972,0.557734251022339,1.0,1.58411419391632,10.5520420074463,2.00593781471252,3.0,2.40685200691223,0.544049918651581,1.07918167114258,6.63022899627686,2.05947661399841,602.039978027344,0.628866016864777,5.83466577529907,0.0,16.268913269043,0.280694365501404,3.91976571083069,0.0,15.4948320388794,0.781320512294769,0.139237225055695,3.25076985359192,20.712760925293,2.28936100006104,19.2144832611084,0.444444447755814,1.36763274669647,0.316794484853745,12.0714282989502,0.818795144557953,1.0,0.0,0.0,16.8548202514648,5.77777767181396,0.800000011920929,0.0,0.29498416185379,0.0196418557316065,0.0,67.8399963378906,-0.144952550530434,1.01474142074585,3.96000003814697,1.0,-0.0213297419250011,2.33481526374817,0.0,6.0,0.0125794867053628,7.18844223022461,703.625732421875,0.117851130664349,3.0,-0.0158577356487513,0.0,0.0,0.0,769.311462402344,3.0,978.442321777344,0.0,0.0,328.0,908.439636230469,0.0680413842201233,1.60537827014923,1.0,700.105895996094,0.164266422390938,2.43320798873901,1.0,1.0,8.31918334960938,1.0,2.93088245391846,182.0,0.0,0.0,0.0,4.39743566513062,0.0,0.0240562614053488,0.435097366571426,0.0,0.142857149243355,2.81415867805481
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.0,0.0,0.274969905614853,0.0,0.698866784572601,6.07735013961792,0.0,0.0,0.0,0.0,0.0,2.94337558746338,0.5,58.0400009155273,0.0,3.52072596549988,0.0,23.9744453430176,0.0,1.73205077648163,0.0,10.5676584243774,0.649647891521454,0.0,0.0,25.9583568572998,0.0,18.392126083374,0.333333343267441,0.0,1.57687592506409,7.0,0.0,1.0,0.0,0.321428567171097,0.0,1.85185182094574,0.5,0.0,0.310190379619598,0.162194401025772,0.0,37.2999992370605,-0.100523799657822,1.65470051765442,2.66666674613953,1.0,-0.135374665260315,0.0,0.0,0.0,0.0808032751083374,0.0,305.804504394531,0.866025388240814,1.0,0.0,1.0,0.0,2.0,312.799285888672,0.0,369.142578125,0.0,0.0,42.0,178.629241943359,0.0,2.5980761051178,0.0,0.0,0.0,0.577350258827209,1.0,0.0,5.12324857711792,0.0,0.0,29.0,0.0,0.0,0.5,2.31162428855896,0.0,0.0,0.909124553203583,1.0,0.0,2.89884972572327
-InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,0.16666667163372,0.0665826052427292,1.66108536720276,2.0,3.21914744377136,15.1733617782593,2.46101760864258,3.0,3.14734530448914,1.78663325309753,2.32110929489136,9.45283699035645,1.21331775188446,776.080017089844,1.30274033546448,8.24247455596924,0.0,51.8865509033203,0.725354433059692,6.08982610702515,0.0,36.5924949645996,0.816726863384247,0.328407287597656,5.15679597854614,47.470386505127,3.31582164764404,53.6107788085938,0.5,2.15991997718811,0.666405558586121,18.0499992370605,1.08687102794647,0.0,1.0,0.0186432246118784,64.8224487304688,8.44444465637207,1.0,0.0,0.617927670478821,0.0642559081315994,1.5,54.5699996948242,-0.570042788982391,1.75390350818634,5.37890625,1.0,0.51184868812561,3.54556488990784,0.0,6.0,-0.223836541175842,8.86721420288086,1112.42858886719,0.164266422390938,4.0,-0.117841273546219,0.0,0.0,3.0,1244.20227050781,3.0,1640.80187988281,0.0,0.0,818.0,1699.55114746094,0.0680413842201233,3.14252614974976,3.0,1523.41186523438,0.175366476178169,5.32646226882935,1.0,0.0,13.4294443130493,0.0,6.23861980438232,300.0,0.0,0.0,0.0,7.35693740844727,0.0,0.0240562614053488,1.1301417350769,1.0,1.5,4.93237924575806
-InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,0.325904011726379,0.434162110090256,3.93861365318298,2.0,5.91994714736938,18.6125202178955,0.757219970226288,0.0,5.50270652770996,4.16813993453979,4.81633806228638,11.7623872756958,4.031494140625,1609.13000488281,2.80532360076904,11.072940826416,0.0,43.7022590637207,1.55746257305145,8.27371883392334,0.0,41.7238388061523,0.76724374294281,0.721895456314087,7.06861877441406,55.8752975463867,4.60740518569946,62.2293128967285,0.461538463830948,3.05520129203796,1.09137368202209,21.3017749786377,1.57993817329407,1.0,0.0,0.0373144708573818,65.7801742553711,9.27392292022705,0.857142865657806,3.63872194290161,0.996331989765167,0.267869472503662,0.090909093618393,,-0.759518623352051,2.52571153640747,5.7362961769104,1.0,0.681259274482727,1.0,0.0,0.0,-0.659790098667145,3.46139478683472,1864.58984375,0.428855359554291,3.0,0.261423617601395,3.0,0.0,0.0,2163.24560546875,0.0,3032.296875,0.117851130664349,0.0,1591.0,2828.87841796875,0.19500832259655,4.35770654678345,2.0,2781.0859375,0.473958820104599,7.58908128738403,3.0,0.0,15.1983518600464,2.0,9.63293838500977,518.0,3.0,0.20412415266037,1.42381393909454,9.28671550750732,1.0,0.299893498420715,2.41969585418701,3.0,1.35477125644684,7.57227277755737
-InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,0.0,0.0226804614067078,0.855425953865051,2.0,2.75942301750183,15.8280630111694,1.11061310768127,1.0,5.09290552139282,0.858027040958405,1.68989014625549,9.93475914001465,1.36540818214417,1101.06994628906,1.01620769500732,8.70516872406006,0.0,25.592321395874,0.507524609565735,6.29864454269409,0.0,23.4911079406738,0.675000905990601,0.283667802810669,4.43089580535889,31.5937900543213,3.27975034713745,31.8435859680176,0.454545468091965,1.8135826587677,0.497386634349823,19.0476188659668,1.16413712501526,2.0,0.0,0.0,30.926685333252,9.90397834777832,0.833333313465118,0.0,0.692877769470215,0.0387847423553467,0.0,122.209999084473,-0.33358496427536,1.48614585399628,7.19999980926514,3.0,-0.0141092110425234,7.43776512145996,0.0,5.0,0.10906533151865,10.9513111114502,1079.50805664062,0.284517794847488,0.0,-0.299483686685562,4.0,0.0,0.0,1191.82666015625,5.0,1499.11328125,0.0,0.0,1000.0,1488.15100097656,0.102062076330185,2.76513528823853,1.0,1375.42578125,0.0721687823534012,3.41562271118164,3.0,1.0,11.599401473999,1.0,4.54822540283203,352.0,0.0,0.0,1.19526600837708,6.29461050033569,0.0,0.0320750139653683,0.78269076347351,2.0,0.79527074098587,4.42033433914185
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.425695031881332,0.0,0.207299575209618,5.0,1.61673283576965,10.1044483184814,3.80270791053772,0.0,0.333333343267441,0.267751753330231,0.847333788871765,6.16390228271484,1.94416129589081,1000.03002929688,0.577868759632111,4.92570400238037,0.0,15.3234071731567,0.225805878639221,2.78729295730591,0.0,13.6604595184326,0.658377349376678,0.142307013273239,1.68176472187042,15.3246440887451,1.27966940402985,13.5452136993408,0.5,0.574053943157196,0.349240839481354,13.0,0.384779691696167,1.0,0.0,0.0,11.3283681869507,8.59171581268311,1.0,0.0,0.433716803789139,0.0,0.333333343267441,38.689998626709,-0.189228624105453,0.696923434734344,9.91735553741455,0.0,-0.18301248550415,3.56403374671936,0.0,0.0,0.262769639492035,3.01468515396118,510.162658691406,0.0,6.0,-0.0901397466659546,4.0,0.0,0.0,501.488952636719,0.0,517.834533691406,0.0,0.0,324.0,447.406524658203,0.0,0.696923434734344,2.0,406.681976318359,0.0,0.573192954063416,0.0,0.0,8.95394420623779,0.0,0.807677507400513,182.0,0.0,0.0,0.0,5.03823041915894,0.0,0.0,0.260428100824356,0.0,0.471404522657394,3.4214403629303
-InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,1.04443967342377,0.337295293807983,6.98407697677612,5.0,9.67719078063965,37.0703392028809,10.0068845748901,0.0,10.5487842559814,7.70030403137207,7.09108352661133,23.2954025268555,9.04870414733887,8786.1396484375,4.05721950531006,23.3534145355225,0.0,60.4280853271484,2.88252711296082,17.3066139221191,0.0,59.1438407897949,0.852301120758057,1.51149070262909,15.0360908508301,91.0571899414062,9.16255855560303,99.3896560668945,0.368421047925949,7.75274085998535,2.96679353713989,42.7376289367676,4.48212814331055,6.0,0.0,0.260422736406326,117.581680297852,17.6399993896484,0.583333313465118,0.0,1.57714867591858,0.368632912635803,1.42467141151428,,-0.595368981361389,6.00155115127563,11.2753019332886,2.0,-0.0931890979409218,20.6013145446777,0.0,10.0,-0.405393540859222,26.9369201660156,3426.56909179688,1.11297833919525,5.0,0.444290906190872,16.0,0.0,0.0,4018.89721679688,0.0,5601.2978515625,0.246399641036987,0.0,9479.0,6115.05078125,0.515291273593903,10.4166202545166,5.0,6469.96630859375,0.922935426235199,19.2524585723877,2.0,1.0,29.2009086608887,0.0,24.3240127563477,1539.0,0.0,0.116153903305531,3.47503423690796,17.0175914764404,0.0,0.216755107045174,4.62308788299561,2.0,5.69205045700073,14.4987983703613
-InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,3.91190552711487,0.1397545337677,4.37460660934448,11.0,8.08390712738037,25.4658908843994,14.1907005310059,6.0,9.34417724609375,5.23498916625977,5.55687665939331,15.9310474395752,14.5930967330933,6447.02978515625,3.8485734462738,15.1101484298706,0.0,36.3234062194824,2.95050573348999,10.9834671020508,0.0,36.6604614257812,0.889729261398315,1.50791144371033,8.41244316101074,52.763298034668,6.65273094177246,55.3209190368652,0.476190477609634,5.04190731048584,2.27511954307556,30.225305557251,2.93324780464172,0.0,0.0,0.102062076330185,52.988826751709,14.0741357803345,0.90909093618393,0.0,0.380819082260132,0.201282918453217,0.200000002980232,,-0.197958528995514,3.30622220039368,9.43638515472412,1.0,0.0370870716869831,13.1348848342896,0.0,2.0,-0.0235387235879898,17.738374710083,2360.58813476562,0.480936348438263,9.0,-0.0683582946658134,11.0,0.0,0.0,2677.45654296875,0.0,3676.16918945312,0.0,0.0,4371.0,3893.51318359375,0.0959625989198685,5.73563528060913,2.0,3534.02685546875,0.358312129974365,8.45338439941406,1.0,0.0,23.7349700927734,0.0,12.3072719573975,1118.0,0.0,0.0,0.0,13.931923866272,0.0,0.0411405190825462,3.52833533287048,1.0,0.534522473812103,12.0156393051147
-InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,0.916486442089081,0.113878808915615,3.47556567192078,2.0,5.00952100753784,13.7591485977173,1.89148318767548,0.0,1.31037068367004,2.82057118415833,3.93330073356628,8.41483306884766,3.10068774223328,1215.08996582031,1.57692515850067,7.73736953735352,1.0,40.8942909240723,1.187131524086,5.3864049911499,0.0,35.3296318054199,0.635661542415619,0.712540686130524,4.74306106567383,47.9356880187988,2.50629878044128,45.9042587280273,0.444444447755814,1.75903356075287,1.45091605186462,16.0555553436279,1.14079391956329,0.0,1.0,0.111803397536278,47.194896697998,6.96320009231567,0.800000011920929,0.5,0.615638494491577,0.116793312132359,1.5,,-0.57784241437912,1.83601915836334,4.56599283218384,0.0,0.52204954624176,0.25,0.0,0.0,-0.417665988206863,1.08738040924072,1016.08941650391,0.232307806611061,6.0,0.249384582042694,1.0,0.0,1.0,1142.7392578125,0.0,1536.21667480469,0.096225045621395,1.0,630.0,1395.36010742188,0.219821989536285,3.13563370704651,3.0,1302.24670410156,0.308012455701828,5.30066108703613,0.0,0.0,13.5185022354126,0.0,5.20717239379883,250.0,2.0,0.0372678004205227,0.0,8.92898559570312,0.0,0.0789888054132462,2.24634003639221,0.0,0.0,7.27747678756714
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0,0.0816021412611008,0.624801576137543,0.0,1.5522872209549,7.84493494033813,0.0,2.0,4.24264049530029,0.562811374664307,1.03326463699341,5.2876935005188,0.0,146.029998779297,0.586029410362244,4.80243635177612,0.0,13.3234071731567,0.228284925222397,4.08023166656494,0.0,13.3283681869507,0.643442690372467,0.108071573078632,3.53726053237915,19.8773059844971,2.50978708267212,17.6567363739014,0.400000005960464,1.24911320209503,0.227670907974243,7.63888883590698,0.765811145305634,0.0,0.0,0.0,11.7670211791992,2.80276823043823,0.666666686534882,0.0,0.382737040519714,0.0448895953595638,0.0,,-0.252007007598877,0.743570029735565,1.20982992649078,2.0,0.191299796104431,3.96540641784668,0.0,4.0,-0.194822862744331,6.87156677246094,507.647247314453,0.248005643486977,0.0,0.0642627403140068,0.0,0.0,0.0,595.029357910156,4.0,825.007080078125,0.078567422926426,0.0,137.0,642.815307617188,0.351579278707504,1.8843150138855,1.0,315.547729492188,0.514865815639496,3.18820071220398,2.0,0.0,5.53414583206177,0.0,3.99656224250793,96.0,0.0,0.0255155190825462,0.25,3.1438467502594,0.0,0.0780738964676857,0.488132447004318,2.0,1.0,2.22256088256836
-InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,0.0,0.100482150912285,1.20024490356445,0.0,2.69405269622803,11.5436058044434,0.0,2.0,3.72966551780701,1.1396152973175,1.92209410667419,7.64786720275879,0.0,436.070007324219,1.02991676330566,7.0409984588623,0.0,40.5782127380371,0.569130718708038,5.20134401321411,0.0,24.1846942901611,0.915148198604584,0.248787298798561,4.47745370864868,38.804874420166,3.09911632537842,36.648365020752,0.5,1.99278771877289,0.611441671848297,12.4567470550537,1.12504601478577,0.0,0.0,0.0,39.5762329101562,5.55765581130981,1.0,2.67269611358643,0.352271318435669,0.0422577112913132,0.0,,-0.323868244886398,1.18384337425232,3.49519896507263,0.0,0.332010716199875,3.96540641784668,0.0,6.0,-0.30659219622612,5.8085036277771,1116.095703125,0.117851130664349,0.0,0.130845993757248,0.0,0.0,3.0,1263.1806640625,4.0,1647.45532226562,0.0,0.0,449.0,1500.234375,0.151374712586403,2.01881408691406,0.0,1157.67102050781,0.326454192399979,3.29462933540344,1.0,0.0,10.3129959106445,1.0,3.93014931678772,217.0,3.0,0.0,0.0,5.80551862716675,0.0,0.0486111119389534,0.887323915958405,0.0,0.0,4.37234592437744
-InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,1.5,0.0798094049096107,1.96670854091644,2.0,3.51350402832031,14.7507123947144,3.64256978034973,2.0,2.10257887840271,2.29895520210266,2.16137981414795,9.3760290145874,3.04879641532898,1469.05004882812,1.42522156238556,9.22469139099121,0.0,29.5671863555908,0.809523463249207,6.75450992584229,0.0,24.4747428894043,0.869398713111877,0.42760244011879,4.782310962677,36.1185607910156,3.61370658874512,33.6162338256836,0.444444447755814,2.35476040840149,1.86937499046326,16.3718814849854,1.45804238319397,1.0,0.0,0.288675129413605,30.6650543212891,6.84000015258789,0.800000011920929,0.5,0.260076344013214,0.236668154597282,0.0,,-0.143491640686989,2.32824087142944,4.4963264465332,0.0,-0.0145787950605154,6.50133085250854,0.0,7.0,0.0407898910343647,10.6328945159912,1432.96850585938,0.636082768440247,3.0,-0.0060630259104073,1.0,0.0,1.0,1642.67883300781,4.0,2243.39282226562,0.144337564706802,1.0,802.0,2070.63891601562,0.16666667163372,3.81979632377625,0.0,1962.33654785156,0.249296993017197,4.62952470779419,1.0,0.0,12.9066362380981,0.0,6.47435474395752,305.0,2.0,0.0559016987681389,0.0,7.12531471252441,0.0,0.0557286292314529,1.84209561347961,0.0,0.0,6.49678754806519
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,1.17598414421082,0.0710051730275154,1.09240770339966,0.0,2.15657901763916,10.7151784896851,2.52730369567871,4.0,4.61053943634033,1.30468988418579,1.25079143047333,6.54091262817383,6.95548009872437,659.030029296875,0.765044212341309,5.92217874526978,0.0,15.9089260101318,0.35068091750145,4.52245235443115,0.0,15.3286466598511,0.888858377933502,0.106692261993885,3.13601088523865,21.5455856323242,2.29663586616516,21.1587371826172,0.428571432828903,1.4146283864975,0.5357546210289,12.0714282989502,0.544369041919708,1.0,0.0,0.0,16.9928302764893,5.18559551239014,0.75,0.0,0.281643688678741,0.101631566882133,0.0,41.8199996948242,-0.262195020914078,1.1721693277359,3.27272725105286,0.0,0.203986078500748,0.5,0.0,3.0,-0.0866204723715782,5.33041000366211,754.083374023438,0.232307806611061,3.0,-0.00804044865071774,0.0,0.0,0.0,836.395935058594,2.0,1108.66821289062,0.0,0.0,304.0,1050.65808105469,0.0555555559694767,2.35258316993713,1.0,751.185119628906,0.205950379371643,3.14557766914368,1.0,0.0,8.95737648010254,1.0,4.39773416519165,155.0,0.0,0.0,0.0,4.45737600326538,0.0,0.020833333954215,0.984261572360992,0.0,0.5,3.31319856643677
-InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,0.5,0.088006854057312,2.17175650596619,0.0,4.89270734786987,21.5098609924316,3.71375250816345,5.0,9.47431087493896,2.24169683456421,3.31338143348694,14.4735651016235,4.50565052032471,2046.05004882812,2.07508087158203,12.7550821304321,0.0,40.3961486816406,1.06729102134705,10.1120710372925,0.0,35.7783813476562,0.678967833518982,0.698325932025909,8.53294658660889,50.5008659362793,6.44185304641724,53.2761383056641,0.5,3.89177227020264,1.041219830513,24.638671875,3.02065110206604,0.0,0.0,0.0,52.4316711425781,12.2963762283325,1.0,0.0,0.534061372280121,0.144641861319542,0.200000002980232,59.3199996948242,-0.245716109871864,1.87707018852234,7.25925922393799,1.0,-0.0447267293930054,17.0665702819824,0.0,16.0,0.105105876922607,26.4306735992432,1948.3681640625,0.328567415475845,2.0,-0.152193948626518,1.0,0.0,1.0,2230.51098632812,13.0,2973.07421875,0.0,0.0,2659.0,3051.01879882812,0.268728733062744,3.93352317810059,2.0,2863.61865234375,0.310652732849121,6.58551979064941,1.0,0.0,17.54345703125,0.0,8.28720951080322,768.0,0.0,0.0,0.0,10.0389051437378,0.0,0.087630569934845,1.71170926094055,1.0,0.534522473812103,7.64330530166626
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,0.242444276809692,2.0,0.817658960819244,5.91421365737915,0.0,0.0,0.0,0.0310684889554977,0.495680689811707,3.06066012382507,0.0,102.050003051758,0.0,3.31066012382507,0.0,22.6865749359131,0.0,1.0,0.0,16.836332321167,0.597514271736145,0.0,0.75,14.8502597808838,0.0,11.6083335876465,0.5,0.0,0.323007196187973,7.0,0.0,2.0,1.0,0.0387492142617702,11.7959566116333,2.34375,1.0,0.0,0.31146028637886,0.0,0.0,67.3399963378906,-0.142596647143364,1.56066012382507,6.0,0.0,0.0410176515579224,1.0,0.0,0.0,-0.136529713869095,0.0,142.643493652344,0.0,2.0,0.0823785588145256,0.0,0.0,1.0,135.089889526367,0.0,132.577819824219,0.0,0.0,46.0,78.4991912841797,0.0,0.75,0.0,42.5492057800293,0.0,1.0,0.0,0.0,4.52193832397461,0.0,0.25,38.0,0.0,0.0,1.5,2.65066123008728,0.0,0.0,0.189651370048523,1.0,0.0,1.90004992485046
-InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,0.327308803796768,0.0453609228134155,5.33788919448853,3.0,8.20161628723145,13.4328746795654,4.34633207321167,2.0,0.333333343267441,5.1699104309082,6.32731533050537,8.63147068023682,1.13695240020752,1063.06005859375,4.08583784103394,7.16333723068237,1.0,43.5826110839844,1.85509049892426,5.31258821487427,0.0,40.3139381408691,0.802345514297485,1.38113188743591,4.07701110839844,50.8699684143066,2.94942378997803,44.6661911010742,0.454545468091965,1.71968936920166,2.46305584907532,16.0555553436279,1.14501130580902,0.0,1.0,0.335410207509995,42.0873527526855,8.22684288024902,0.833333313465118,0.0,0.288092643022537,0.0,0.5,110.959999084473,-0.224306300282478,1.33502495288849,5.68047332763672,0.0,0.170600742101669,5.62605857849121,0.0,6.0,-0.111669637262821,5.48213529586792,1331.44104003906,0.0,4.0,-0.0166504085063934,1.0,0.0,0.0,1455.31396484375,4.0,1818.92041015625,0.0,0.0,666.0,1769.24841308594,0.0833333358168602,2.23138046264648,2.0,1576.5751953125,0.117851130664349,3.50030946731567,0.0,0.0,14.2630929946899,0.0,3.84435725212097,293.0,0.0,0.0,0.0,11.3133029937744,2.0,0.0277777779847383,3.61812400817871,0.0,0.0,10.6986331939697
-InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,0.0,0.0,0.137022063136101,2.0,0.753125965595245,8.19867038726807,0.0,0.0,0.0,0.0764297321438789,0.4094018638134,4.41650199890137,0.0,199.070007324219,0.181055873632431,4.84673547744751,0.0,19.8827476501465,0.0934911370277405,1.70825111865997,0.0,18.8811492919922,0.726770997047424,0.0,1.04064047336578,18.9319267272949,0.510310351848602,11.3461694717407,0.5,0.61237245798111,0.387556940317154,10.0,0.0,3.0,1.0,0.0387492142617702,9.23929977416992,4.0,1.0,0.0,0.56227970123291,0.0,0.0,116.669998168945,-0.267307162284851,1.96890842914581,9.14285755157471,1.0,-0.163007602095604,0.5,0.0,0.0,0.321017652750015,1.15470051765442,209.307205200195,0.0,1.0,-0.0554516762495041,0.0,0.0,0.0,211.195068359375,0.0,228.426651000977,0.0,0.0,139.0,156.099716186523,0.0,1.03867518901825,0.0,121.159225463867,0.0,0.984454214572906,1.0,0.0,5.24350690841675,0.0,0.585025012493134,87.0,1.0,0.0,2.58640933036804,2.83726859092712,0.0,0.0,0.166378632187843,2.0,0.0,2.0553297996521
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,1.5,0.0335447043180466,1.55267477035522,0.0,1.78814971446991,9.35337162017822,2.29892826080322,3.0,1.65096366405487,1.56887185573578,1.12474882602692,5.40970230102539,3.12012577056885,544.02001953125,0.644570469856262,5.86802673339844,0.0,13.5489377975464,0.211075142025948,3.57036972045898,0.0,12.6641836166382,0.744211971759796,0.105498775839806,2.73935198783875,19.3283672332764,2.07811546325684,17.6604595184326,0.400000005960464,0.709433674812317,1.46125411987305,10.0833330154419,0.382482409477234,2.0,0.0,0.25,14.9925518035889,3.3950617313385,0.666666686534882,0.0,0.108915656805038,0.23514024913311,0.0,40.4599990844727,-0.0361627265810966,2.00825381278992,2.49307489395142,0.0,-0.00136778992600739,1.65096366405487,0.0,5.0,0.0017636037664488,5.85380077362061,678.994995117188,0.436886727809906,3.0,-0.0529336780309677,0.0,0.0,0.0,764.336791992188,3.0,1050.95739746094,0.0,0.0,183.0,893.610046386719,0.0680413842201233,2.55712699890137,0.0,614.150024414062,0.170103460550308,3.83925700187683,0.0,0.0,7.62647819519043,0.0,5.20578670501709,98.0,0.0,0.0,0.200000002980232,3.93524742126465,0.0,0.0240562614053488,1.32165634632111,0.0,0.0,3.95145201683044
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.0,0.0385360643267632,0.44450169801712,0.0,1.25118947029114,8.43072128295898,0.0,3.0,1.65096366405487,0.444592177867889,0.718813240528107,5.10906076431274,0.0,214.050003051758,0.427555739879608,4.80337953567505,0.0,13.6289024353027,0.120613142848015,3.37654876708984,0.0,12.6054878234863,0.524660468101501,0.0325636155903339,2.50549149513245,17.4357643127441,1.89818668365479,16.6854667663574,0.400000005960464,0.653482377529144,0.281375914812088,9.09090900421143,0.307529658079147,0.0,0.0,0.0,13.2938442230225,3.59999990463257,0.666666686534882,0.0,0.0961242616176605,0.0322748608887196,0.0,86.1800003051758,0.00465727504342794,0.993793487548828,2.21453285217285,0.0,-0.0179443098604679,1.65096366405487,0.0,6.0,-0.0474402830004692,5.85380077362061,481.759552001953,0.232307806611061,0.0,-0.0189049802720547,0.0,1.0,0.0,535.915954589844,3.0,692.737670898438,0.0,0.0,148.0,587.988159179688,0.0680413842201233,1.85140001773834,0.0,319.478485107422,0.175366476178169,2.5294976234436,0.0,2.0,5.65046167373657,0.0,3.35758996009827,89.0,0.0,0.0,0.5,2.90413928031921,0.0,0.0240562614053488,0.43682649731636,2.0,0.0,2.07536292076111
-InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,0.0,0.0984206944704056,1.31172931194305,0.0,3.33471846580505,13.1733617782593,0.0,4.0,1.32180213928223,1.46287882328033,2.04089665412903,8.47116374969482,0.0,423.059997558594,1.48363316059113,8.27539825439453,0.0,41.8766670227051,0.844115853309631,6.07122993469238,0.0,32.5745506286621,0.691694736480713,0.369522958993912,4.48547697067261,43.8001708984375,3.60697960853577,42.8070106506348,0.454545468091965,2.21104073524475,0.8663010597229,14.4099721908569,1.22949576377869,0.0,0.0,0.0294996798038483,32.5658416748047,5.96982145309448,0.833333313465118,0.0,0.29605770111084,0.0722591653466225,0.0,51.75,-0.182741895318031,1.97628879547119,3.99583768844604,0.0,0.0960194766521454,7.8177809715271,0.0,12.0,-0.0200872048735619,11.1876850128174,1345.64794921875,0.348461717367172,0.0,-0.0446663424372673,0.0,0.0,2.0,1528.02380371094,8.0,2084.94384765625,0.0,0.0,638.0,1904.14294433594,0.16666667163372,3.22751998901367,1.0,1502.93249511719,0.267258912324905,4.29651832580566,0.0,0.0,10.9784440994263,0.0,5.41310501098633,310.0,0.0,0.0,0.5,6.47629547119141,0.0,0.0555555559694767,1.26994800567627,2.0,1.0,5.18718290328979
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0.0,0.0,0.0,2.0,12.7279224395752,0.0,0.0,0.0,0.0,1.15470051765442,9.0,0.0,1258.01000976562,0.666666686534882,6.3639612197876,0.0,115.686866760254,0.0,4.5,0.0,18.0,,0.0,3.1819806098938,18.0,2.25,9.0,0.999000012874603,0.0,0.0,19.0,0.0,0.0,0.0,0.0,0.0,16.0555553436279,999.0009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.222222328186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,704.031494140625,0.0,0.0,0.0,18.0,0.0,0.0,701.635192871094,18.0,701.635192871094,0.0,0.0,125999996928.0,350.817596435547,0.375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.3923044204712,0.0,0.0,1640261632.0,0.0,0.0,0.0,6.0,0.0,0.111111111938953,0.0,0.0,0.0,3.46410155296326
-InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,1.08657336235046,0.747251510620117,4.40237998962402,4.0,5.44647932052612,14.3804693222046,6.39328908920288,2.0,1.77103018760681,5.40420722961426,3.76619219779968,9.45174312591553,4.39169979095459,1924.02001953125,2.85960912704468,9.34809875488281,0.0,21.5489387512207,1.70617842674255,7.98821353912354,0.0,23.3283672332764,0.827644348144531,0.676883399486542,6.19156312942505,36.988826751709,5.05755996704102,34.0991134643555,0.5,3.20818495750427,1.58112061023712,14.9173555374146,1.68083155155182,0.0,0.0,0.142258897423744,23.9925518035889,5.32525968551636,1.0,0.0,0.332660377025604,0.486932307481766,0.333333343267441,,-0.140425428748131,2.24775695800781,2.60302448272705,0.0,-0.1067750826478,7.78182458877563,0.0,4.0,0.132175609469414,10.0454368591309,1370.97106933594,0.827156782150269,5.0,-0.0631379187107086,4.0,0.0,0.0,1636.99304199219,4.0,2461.25610351562,0.160557135939598,0.0,819.0,2071.79272460938,0.654243350028992,5.3557710647583,2.0,1477.51232910156,1.39050257205963,7.63768339157104,0.0,0.0,13.1090250015259,0.0,10.0710296630859,345.0,0.0,0.0926977023482323,0.0,7.8144884109497,0.0,0.366508632898331,3.44332981109619,0.0,0.0,7.06445741653442
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,1.30139529705048,0.0,2.04103374481201,0.0,4.20304012298584,9.723614692688,0.0,0.0,0.333333343267441,1.99655795097351,1.94427692890167,5.44726467132568,2.52982211112976,397.059997558594,1.28772461414337,5.01995182037354,2.0,37.2309875488281,0.840137720108032,3.35349273681641,0.0,24.8040046691895,0.642698407173157,0.224719107151031,1.19245004653931,38.0489349365234,0.799572467803955,42.8407173156738,0.428571432828903,0.607122421264648,1.02779829502106,12.0,0.222222223877907,0.0,0.0,0.0,18.3510818481445,5.61224508285522,0.75,0.0,0.177577093243599,0.580584764480591,0.0,121.26000213623,-0.155359894037247,1.13807117938995,5.32544374465942,0.0,0.0841490626335144,0.0,0.0,0.0,0.00510031124576926,0.0,1310.77294921875,0.471404522657394,0.0,-0.070487879216671,0.0,0.0,0.0,1365.89172363281,0.0,1562.30541992188,0.0,2.0,226.0,1346.36462402344,0.0,2.41421365737915,0.0,912.896911621094,0.0,1.19245004653931,2.0,0.0,10.4639129638672,0.0,1.2142448425293,122.0,0.0,0.0,0.0,5.64440631866455,2.0,0.0,2.79835605621338,0.0,0.0,5.23244476318359
-InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,2.03703689575195,0.0594887882471085,1.8691246509552,0.0,2.31221318244934,12.2925291061401,2.74640130996704,4.0,4.38093566894531,1.56872057914734,1.83155691623688,7.4515962600708,7.68199014663696,916.039978027344,0.696482062339783,6.86248731613159,0.0,18.268913269043,0.450664043426514,4.92679405212402,0.0,17.8272018432617,0.865017592906952,0.169980317354202,4.26518583297729,24.8779563903809,2.198317527771,25.4913864135742,0.444444447755814,1.79931449890137,0.677049815654755,14.0625,0.863933205604553,1.0,0.0,0.0,24.1590156555176,6.07438039779663,0.800000011920929,0.0,0.361986547708511,0.120451420545578,0.0,45.060001373291,-0.314765930175781,1.40864825248718,3.76923084259033,0.0,0.221973538398743,0.5,0.0,4.0,-0.104654677212238,5.60977554321289,921.848571777344,0.268245965242386,2.0,-0.0337714366614819,0.0,0.0,0.0,1033.14611816406,2.0,1394.52294921875,0.0,1.0,450.0,1395.05151367188,0.0555555559694767,2.61187124252319,1.0,1136.58337402344,0.182469829916954,4.71788215637207,1.0,0.0,10.4045896530151,1.0,4.89630651473999,214.0,0.0,0.0,0.0,5.07540988922119,0.0,0.020833333954215,1.09283721446991,0.0,0.5,3.90834641456604
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,0.0,0.0366753078997135,0.561210513114929,0.0,1.4763765335083,10.0080718994141,0.0,3.0,3.14734530448914,0.494060397148132,0.858450591564178,6.01974439620972,0.0,205.059997558594,0.466823786497116,5.70230436325073,0.0,16.8178520202637,0.211075484752655,4.07534074783325,0.0,15.1034860610962,0.731397449970245,0.0781631097197533,3.05712747573853,21.5420475006104,1.92928433418274,21.4876613616943,0.428571432828903,1.22185516357422,0.312949061393738,11.0769233703613,0.868330419063568,1.0,0.0,0.0,18.4560260772705,4.48148155212402,0.75,0.0,0.273471415042877,0.0496550165116787,0.0,97.4599990844727,-0.0995837524533272,1.20511829853058,2.72108840942383,1.0,0.0233176965266466,1.65096366405487,0.0,5.0,-0.0592423751950264,6.83080291748047,555.133056640625,0.398974478244781,0.0,0.036413986235857,0.0,1.0,0.0,628.626892089844,3.0,830.966979980469,0.0,0.0,246.0,761.833862304688,0.0680413842201233,2.486496925354,0.0,480.485900878906,0.146608799695969,3.18600940704346,1.0,1.0,6.42857313156128,0.0,3.51411080360413,135.0,0.0,0.0,1.30139529705048,3.29319500923157,0.0,0.0240562614053488,0.551549732685089,3.0,0.0,2.33381581306458
-InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,0.0,0.100718222558498,1.72813856601715,5.0,3.65130186080933,13.6649255752563,1.90865612030029,3.0,3.14734530448914,1.8248518705368,2.66158413887024,9.20270824432373,0.718608200550079,1102.05004882812,1.52466058731079,7.84785556793213,0.0,35.9199523925781,1.00441408157349,6.14264965057373,0.0,25.3985843658447,0.614713251590729,0.518423974514008,5.03637409210205,35.6617698669434,3.3944194316864,35.6408004760742,0.444444447755814,2.46581244468689,0.677426218986511,15.3900003433228,1.52085471153259,0.0,0.0,0.0,42.4930610656738,7.69526624679565,0.800000011920929,0.0,0.386661142110825,0.0786107331514359,0.0,,-0.240159466862679,1.03125095367432,4.5,1.0,0.0162620153278112,9.37767028808594,0.0,6.0,0.082661084830761,11.8114175796509,1304.86437988281,0.164266422390938,4.0,-0.103683397173882,1.0,0.0,2.0,1477.19299316406,3.0,1940.74572753906,0.144337564706802,1.0,721.0,1833.34228515625,0.170103460550308,2.16528463363647,1.0,1696.07177734375,0.234292045235634,3.51384210586548,0.0,0.0,12.2526407241821,0.0,4.36996507644653,280.0,1.0,0.079056940972805,0.0,7.06551456451416,0.0,0.0799579620361328,1.22619640827179,0.0,0.0,5.35523653030396
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,2.70710682868958,1.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,19.0100002288818,0.0,0.70710676908493,0.0,10.7127532958984,0.0,0.0,0.0,3.95173740386963,0.716221928596497,0.0,0.0,2.95173740386963,0.0,0.0,0.5,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0278811901807785,0.0,0.0,0.0,-0.0112892696633935,0.0,0.0,2.0,-0.00265132472850382,0.0,0.0,0.0,0.0,0.0,81.0053176879883,0.0,0.0,0.0,0.0,0.0,1.0,56.6020469665527,0.0,23.3460159301758,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.41835045814514,0.0,0.0,6.0,0.0,0.0,0.0,1.06290197372437,0.0,0.0,0.0,0.0,0.0,0.462910056114197
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,0.0,0.068462461233139,0.79638934135437,0.0,1.96331775188446,9.25914859771729,0.0,1.0,2.38110160827637,0.87075275182724,1.3675183057785,6.2876935005188,0.0,285.029998779297,0.900191307067871,5.54716634750366,0.0,14.9089260101318,0.399133712053299,4.48649168014526,0.0,15.2731170654297,0.840919554233551,0.210860431194305,3.81595873832703,20.7710227966309,3.07484126091003,20.8269233703613,0.5,1.70910620689392,0.257319629192352,9.55102062225342,1.1527236700058,0.0,0.0,0.0,17.4911079406738,4.02216053009033,1.0,0.0,0.0570435300469398,0.0534484498202801,0.0,34.1399993896484,0.000557311635930091,0.772165536880493,1.91999995708466,0.0,-0.0162229556590319,8.73702907562256,0.0,8.0,-0.0115078771486878,10.127366065979,698.903930664062,0.259679704904556,0.0,-0.00129119679331779,0.0,1.0,0.0,813.083618164062,7.0,1100.84362792969,0.0,0.0,226.0,1024.65747070312,0.151374712586403,1.88458144664764,0.0,652.684997558594,0.24254684150219,3.02254009246826,0.0,0.0,6.80516195297241,0.0,4.2090048789978,130.0,0.0,0.0,0.5,3.91012239456177,0.0,0.0518340393900871,0.584611296653748,2.0,0.0,2.75538396835327
-InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,0.0,0.032022051513195,0.503469109535217,1.0,2.16759896278381,10.5102252960205,0.0,1.0,1.19055080413818,0.357917159795761,1.3986439704895,7.34333658218384,0.0,415.059997558594,0.644287526607513,6.23109436035156,0.0,23.3421745300293,0.269269406795502,4.67089414596558,0.0,21.3062553405762,0.790728747844696,0.149924233555794,3.90320348739624,28.3607444763184,2.43085741996765,18.7186870574951,0.444444447755814,1.33397555351257,0.301312297582626,11.484375,0.893950521945953,1.0,0.0,0.0,20.6632518768311,5.91499996185303,0.800000011920929,2.16745042800903,0.257276147603989,0.0,0.0,,-0.151150017976761,0.696923434734344,3.81096410751343,1.0,0.0412155240774155,5.69588470458984,0.0,6.0,0.0456386096775532,5.75657844543457,898.305236816406,0.0,1.0,-0.164017975330353,0.0,0.0,0.0,993.48828125,5.0,1223.16967773438,0.144337564706802,0.0,411.0,915.996765136719,0.20412415266037,1.14638590812683,0.0,806.70068359375,0.131094351410866,1.91570425033569,2.0,0.0,8.47770118713379,3.0,1.96180355548859,228.0,1.0,0.0707106813788414,0.0,4.9884729385376,0.0,0.067430354654789,0.419836312532425,0.0,0.0,3.46341633796692
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0.106302507221699,3.65978360176086,0.0,4.0044116973877,9.46410179138184,0.0,6.0,9.1254653930664,4.78164720535278,2.00220584869385,5.46410179138184,0.0,12.0600004196167,1.00110292434692,5.154700756073,0.0,58.2765197753906,0.45367643237114,4.97606754302979,0.0,23.7104244232178,0.374626159667969,0.120535716414452,2.87293410301208,41.4208488464355,1.65868926048279,90.6973724365234,0.200000002980232,0.829344630241394,0.85042005777359,10.0833330154419,0.222222223877907,0.0,0.0,0.0,69.986946105957,3.3950617313385,0.25,0.0,0.189304560422897,0.482142865657806,0.0,0.0,-3.46944695195361e-18,1.15470051765442,1.5625,0.0,-0.0946522802114487,0.0,0.0,6.0,-0.0473261401057243,0.0,1112.02917480469,0.666666686534882,0.0,3.46944695195361e-18,0.0,0.0,6.0,1287.06384277344,0.0,1797.39135742188,0.0,0.0,174.0,1744.31628417969,0.0370370373129845,3.64273452758789,0.0,845.620544433594,0.222222223877907,4.97606754302979,0.0,0.0,9.80336093902588,0.0,7.01965713500977,102.0,0.0,0.0,0.0,4.90168046951294,0.0,0.015625,2.77899146080017,0.0,0.0,4.15168046951294
-InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,0.0,0.0562153607606888,1.88547956943512,0.0,3.87954211235046,23.1814346313477,0.846259415149689,5.0,7.98217487335205,1.98734414577484,2.63299870491028,14.5120763778687,1.32432758808136,1006.15997314453,1.57254135608673,14.038197517395,0.0,49.9971656799316,0.821957111358643,9.41777324676514,0.0,47.0432205200195,0.880033791065216,0.40568420290947,8.42908096313477,66.2425689697266,5.84530067443848,65.1478652954102,0.5,4.29439067840576,0.827982544898987,27.24609375,2.49477934837341,1.0,0.0,0.0361295826733112,78.1131744384766,12.4592590332031,1.0,2.38110160827637,1.45464694499969,0.120112083852291,0.382096260786057,154.190002441406,-1.18726825714111,3.25765705108643,8.6982250213623,3.0,0.988088190555573,3.10826730728149,4.0,6.0,-0.931849837303162,9.16432857513428,1746.84399414062,0.428855359554291,0.0,0.804948806762695,0.0,0.0,0.0,2029.23486328125,5.0,2839.3603515625,0.0,0.0,2872.0,2918.36889648438,0.151374712586403,4.76305818557739,3.0,2872.54711914062,0.234116762876511,8.52832508087158,2.0,0.0,15.658763885498,1.0,10.9171991348267,704.0,1.0,0.0,1.42381393909454,8.6140718460083,0.0,0.0422115363180637,1.39180076122284,3.0,1.8318430185318,6.05782175064087
-InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.5,0.551956474781036,2.64596772193909,0.0,5.42592525482178,22.8111896514893,2.62408518791199,3.0,7.59643507003784,2.83434271812439,3.28058481216431,14.5350608825684,3.7276782989502,1774.07995605469,2.18721675872803,14.3701820373535,0.0,45.9022827148438,1.15254080295563,10.7517795562744,0.0,38.523738861084,0.926299393177032,0.59084278345108,7.99652194976807,59.7523536682129,6.24100828170776,64.0767974853516,0.5,4.09077978134155,1.72739160060883,25.6198348999023,2.86434149742126,0.0,0.0,0.180165395140648,53.4645805358887,10.5081214904785,1.0,0.0,0.813556492328644,0.283230572938919,0.200000002980232,59.3199996948242,-0.402275860309601,3.6721932888031,6.53333330154419,1.0,-0.0640037804841995,12.9015808105469,3.0,13.0,0.162132665514946,18.8104515075684,1809.13952636719,0.977823317050934,3.0,-0.106892615556717,1.0,0.0,1.0,2135.46630859375,9.0,2785.6416015625,0.496193736791611,0.0,2982.0,2722.4501953125,1.08287715911865,6.26239585876465,2.0,2581.1298828125,1.33655846118927,7.57810211181641,2.0,0.0,17.4452991485596,0.0,9.41362380981445,802.0,0.0,0.407229274511337,0.0,9.79046726226807,0.0,0.549978196620941,2.65281128883362,1.0,0.534522473812103,8.17801570892334
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0629940778017044,0.344206035137177,0.0,1.30749583244324,5.98312759399414,0.0,2.0,0.333333343267441,0.499412149190903,0.681525647640228,3.78769373893738,0.0,88.0199966430664,0.59917026758194,3.3650438785553,0.0,23.4255065917969,0.125988155603409,2.30453038215637,0.0,11.9034748077393,0.551628649234772,0.0,1.4267463684082,17.8069496154785,1.30473780632019,14.8069496154785,0.400000005960464,0.333333343267441,0.377964466810226,6.125,0.0,0.0,0.0,0.0,5.90347480773926,2.51999998092651,0.666666686534882,0.0,0.0509229935705662,0.0,0.0,0.0,-0.0152897946536541,0.577350258827209,1.79999995231628,0.0,-0.00233003846369684,3.30192732810974,0.0,6.0,-0.00136178592219949,5.65685415267944,452.600219726562,0.0,0.0,-0.0231314580887556,0.0,0.0,2.0,480.79052734375,4.0,564.630737304688,0.0,0.0,62.0,375.508026123047,0.0833333358168602,0.81649661064148,0.0,101.468994140625,0.16666667163372,0.760079681873322,0.0,0.0,5.57718801498413,0.0,1.13807117938995,58.0,0.0,0.0,0.0,2.95526051521301,0.0,0.0277777779847383,0.436435788869858,0.0,0.0,2.30930733680725
-InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,0.0,0.0793735086917877,1.24924266338348,0.0,2.64384078979492,11.5854215621948,0.447213590145111,4.0,5.79836463928223,1.73380899429321,1.41685914993286,6.9135913848877,2.00414514541626,274.059997558594,1.00280737876892,6.62033891677856,0.0,40.4616661071777,0.445324182510376,5.00685262680054,0.0,22.1835803985596,0.893836438655853,0.17229925096035,3.03159093856812,35.4774436950684,2.52105569839478,46.2324714660645,0.5,1.43489241600037,0.720471560955048,13.0666666030884,0.699505209922791,1.0,0.0,0.0,34.4479637145996,5.36507940292358,1.0,0.0,0.447163045406342,0.167235270142555,0.0,46.5299987792969,-0.157512053847313,1.44280898571014,3.5,1.0,-0.194338232278824,0.333333343267441,0.0,6.0,0.164240017533302,6.03235626220703,930.577270507812,0.520220041275024,1.0,-0.00204457435756922,1.0,0.0,3.0,1047.67028808594,2.0,1391.07458496094,0.0,0.0,374.0,1304.79309082031,0.0555555559694767,3.19981026649475,1.0,897.978942871094,0.205950379371643,2.98479056358337,1.0,0.0,9.89744091033936,0.0,4.72616195678711,181.0,0.0,0.0,0.5,5.08912324905396,0.0,0.020833333954215,1.36522090435028,1.0,0.666666686534882,4.01665639877319
-InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,0.200000002980232,0.094033494591713,1.22557258605957,1.0,3.6948127746582,18.5182971954346,2.49999976158142,4.0,5.95735359191895,1.36988759040833,2.40124607086182,12.5460453033447,2.48815250396729,1375.06994628906,1.60073208808899,11.2188606262207,0.0,37.5306053161621,0.746604859828949,9.03736305236816,0.0,32.9411239624023,0.911017060279846,0.442419350147247,7.10737991333008,47.5494422912598,5.91156578063965,47.8535308837891,0.470588237047195,3.66904950141907,0.672832727432251,20.7270412445068,2.8011519908905,0.0,0.0,0.0,39.8816719055176,9.97229957580566,0.888888895511627,0.333333343267441,0.740772068500519,0.0363085232675076,0.608220219612122,,-0.395265847444534,1.7057853937149,5.99728393554688,3.0,-0.152308851480484,7.44107437133789,0.0,12.0,0.277015149593353,17.6330165863037,1497.61169433594,0.25,3.0,-0.149510130286217,1.0,0.0,1.0,1709.32800292969,8.0,2289.68432617188,0.0,0.0,2011.0,2235.75927734375,0.219416096806526,3.5709273815155,3.0,1836.17663574219,0.426455110311508,4.87999296188354,1.0,0.0,15.0645732879639,0.0,6.86026287078857,710.0,0.0,0.0,0.0,8.46217250823975,0.0,0.0662677958607674,1.03859579563141,1.0,0.825481832027435,5.86330652236938
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,0.0589255653321743,0.25,5.0,1.64982986450195,5.11288404464722,0.0,0.0,0.0,0.235702261328697,1.13416683673859,3.3938467502594,0.0,358.010009765625,0.779039084911346,2.74318218231201,0.0,7.35998821258545,0.117851130664349,1.89384686946869,0.0,7.16618537902832,0.473668783903122,0.0,1.30671286582947,8.33237075805664,0.901047587394714,5.33237028121948,0.25,0.20412415266037,0.16666667163372,5.14285707473755,0.0,0.0,0.0,0.0,1.16618525981903,2.34375,0.333333343267441,0.0,0.0269772820174694,0.0,0.0,26.0200004577637,-0.00865923427045345,0.288675129413605,1.5,0.0,-0.00447217142209411,6.08364343643188,0.0,0.0,-0.000343292398611084,3.04182171821594,327.382263183594,0.0,0.0,-1.39431194838835e-05,6.0,0.0,0.0,338.857635498047,0.0,374.345489501953,0.0,0.0,42.0,222.997207641602,0.102062076330185,0.40824830532074,0.0,36.6865196228027,0.102062076330185,0.433012694120407,0.0,1.0,4.69023466110229,0.0,0.40824830532074,45.0,0.0,0.0,0.0,3.14982986450195,0.0,0.102062076330185,0.235702261328697,0.0,0.0,2.39809012413025
-InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,0.0,0.0499732792377472,0.623062372207642,0.0,1.67259275913239,10.7675848007202,1.04004192352295,3.0,1.65096366405487,0.652079582214355,1.00856387615204,6.38282871246338,1.65096366405487,394.070007324219,0.623534619808197,6.75492286682129,0.0,23.9456043243408,0.313660830259323,3.87427687644958,0.0,25.1114349365234,0.846672356128693,0.0884123668074608,2.77535319328308,27.7571105957031,2.10221409797668,20.8252925872803,0.5,1.44199883937836,0.565622448921204,12.0714282989502,0.472422391176224,1.0,0.0,0.0263853166252375,17.8306789398193,4.67999982833862,1.0,0.0,0.298336118459702,0.0416666679084301,0.0,110.029998779297,-0.236037582159042,2.25170421600342,4.3878116607666,0.0,0.0752434656023979,1.65096366405487,0.0,5.0,0.0536388121545315,5.85380077362061,789.323608398438,0.117851130664349,1.0,-0.0475464202463627,0.0,0.0,0.0,859.956176757812,3.0,1144.84313964844,0.0,0.0,323.0,945.917175292969,0.0680413842201233,2.110426902771,1.0,681.85009765625,0.184195280075073,2.52277731895447,0.0,1.0,7.84846973419189,0.0,3.0443069934845,170.0,1.0,0.0,1.5,4.43060493469238,0.0,0.0240562614053488,0.610434114933014,2.0,1.5,3.26190948486328
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.111111111938953,0.0277777779847383,0.528737425804138,0.0,1.72709548473358,10.5520420074463,1.78885436058044,2.0,2.40685200691223,0.459544599056244,0.978095650672913,6.68507051467896,2.00788974761963,394.040008544922,0.57672393321991,5.44592428207397,0.0,17.0978755950928,0.270205736160278,4.71387338638306,0.0,15.9925518035889,0.784767091274261,0.146443098783493,2.94971776008606,20.8773059844971,2.01174688339233,22.3209190368652,0.444444447755814,1.30858826637268,0.25,12.0714282989502,1.00191926956177,0.0,0.0,0.0,16.6567363739014,5.77777767181396,0.800000011920929,0.0,0.560497939586639,0.0277777779847383,0.142857149243355,52.5999984741211,-0.398015141487122,0.804737865924835,3.27272725105286,2.0,0.200271517038345,3.30192732810974,0.0,4.0,-0.0743746683001518,8.59655952453613,627.04638671875,0.235702261328697,0.0,0.0291616916656494,0.0,0.0,0.0,694.000244140625,4.0,883.712585449219,0.0,0.0,327.0,839.52197265625,0.0833333358168602,2.17851138114929,2.0,574.790283203125,0.096225045621395,2.61734342575073,2.0,0.0,7.9423942565918,0.0,2.65258955955505,184.0,0.0,0.0,0.142857149243355,3.9543604850769,0.0,0.0277777779847383,0.50809121131897,2.0,1.06904494762421,2.56051349639893
-InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,0.0,0.0817336365580559,1.75102126598358,0.0,3.72386336326599,21.27565574646,0.792028784751892,6.0,6.48384094238281,1.94033169746399,2.46102857589722,12.7756938934326,1.16361248493195,765.130004882812,1.58153247833252,13.8419399261475,0.0,51.7134284973145,0.81821471452713,8.79303169250488,0.0,44.0287208557129,0.832851707935333,0.467776983976364,7.15690565109253,62.6876525878906,5.58405637741089,62.3683853149414,0.461538463830948,3.66032886505127,1.25786304473877,24.2711067199707,2.74849605560303,1.0,0.0,0.0781292915344238,63.2957305908203,9.42768573760986,0.857142865657806,0.0,0.753110826015472,0.118116065859795,0.0,118.480003356934,-0.371339350938797,4.51871728897095,7.038733959198,1.0,0.121464982628822,4.52188587188721,3.0,10.0,-0.0368135124444962,14.4383792877197,1668.76000976562,0.838727176189423,1.0,-0.245803594589233,0.0,1.0,1.0,1928.88525390625,6.0,2724.533203125,0.0,0.0,2154.0,2691.50561523438,0.136082768440247,5.68117904663086,1.0,2528.32861328125,0.276854544878006,8.07079792022705,1.0,0.0,14.9818801879883,1.0,10.8452682495117,588.0,0.0,0.0,2.19557762145996,8.51706409454346,0.0,0.0481125228106976,1.48486232757568,4.0,0.812599003314972,6.66270399093628
-InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,0.595275402069092,0.0693057775497437,2.1013240814209,3.0,4.55578422546387,19.8217792510986,7.11540079116821,5.0,1.9222846031189,1.89715969562531,2.99976396560669,13.564811706543,2.53436899185181,2608.03002929688,1.84432637691498,12.0255289077759,0.0,30.3234062194824,1.02273321151733,9.36515808105469,0.0,31.9925518035889,0.652463972568512,0.603829324245453,7.46414279937744,42.988826751709,5.6310772895813,42.6530113220215,0.5,3.70964646339417,1.36241543292999,22.6800003051758,2.59251117706299,0.0,0.0,0.176776692271233,36.6567344665527,11.4075002670288,1.0,0.0,0.433087289333344,0.201184466481209,0.400594353675842,27.6900005340576,-0.223544538021088,2.01131105422974,7.33506965637207,0.0,-0.0238341130316257,21.7277736663818,0.0,16.0,0.0377779640257359,18.0246696472168,1737.19714355469,0.348461717367172,6.0,-0.0549494549632072,0.0,0.0,0.0,1961.212890625,13.0,2588.88305664062,0.0,0.0,2492.0,2489.35864257812,0.268728733062744,3.74524021148682,3.0,2123.67895507812,0.290612131357193,5.30019283294678,0.0,0.0,16.8516178131104,0.0,5.92872953414917,814.0,0.0,0.0,0.0,9.69602966308594,0.0,0.087630569934845,1.82908844947815,0.0,0.0,7.39659214019775
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,0.0,0.0685906410217285,1.09986865520477,0.0,1.90005350112915,9.30096530914307,0.0,4.0,3.53277564048767,1.14176058769226,1.15187275409698,5.51974439620972,0.0,124.059997558594,0.591205477714539,5.28918552398682,0.0,29.6944217681885,0.284130305051804,4.08701467514038,0.0,17.3427772521973,0.563072204589844,0.0723724663257599,2.58578085899353,26.910343170166,1.98182582855225,31.6846027374268,0.333333343267441,1.08014357089996,0.511299014091492,10.0833330154419,0.420854866504669,0.0,0.0,0.0,29.1615123748779,3.80622839927673,0.5,0.0,0.135993793606758,0.106913715600967,0.0,60.1599998474121,0.000715754518751055,1.16385459899902,2.25,0.0,-0.0212455000728369,0.5,0.0,6.0,-0.033577099442482,5.11154460906982,671.283203125,0.438832193613052,0.0,-0.0715056657791138,0.0,1.0,2.0,759.587097167969,2.0,1009.60852050781,0.0,0.0,188.0,904.378234863281,0.0555555559694767,2.66998910903931,0.0,485.589569091797,0.198741674423218,2.97765898704529,0.0,1.0,7.26354789733887,0.0,4.23471641540527,110.0,0.0,0.0,0.5,3.66602420806885,0.0,0.020833333954215,0.94173264503479,2.0,0.0,2.89460110664368
-InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.284218370914459,0.0517708286643028,1.68742859363556,1.0,3.97224426269531,20.7338409423828,2.30076956748962,5.0,5.03232908248901,1.77934956550598,2.69823408126831,13.2735185623169,3.53539276123047,1453.11999511719,1.69896376132965,12.1289386749268,0.0,40.9889869689941,0.9185471534729,8.94894886016846,0.0,41.7160797119141,0.74068409204483,0.492772251367569,7.49246788024902,52.1403656005859,5.39859533309937,55.3205757141113,0.5,3.64358472824097,0.840790271759033,24.2711067199707,2.25767683982849,1.0,0.0,0.0510949455201626,61.4680061340332,11.4075002670288,1.0,2.38110160827637,1.06620156764984,0.041490912437439,0.360562384128571,,-0.779549896717072,2.64660596847534,7.65052080154419,3.0,0.59689736366272,4.39190816879272,0.0,5.0,-0.703916966915131,9.80857467651367,1740.57543945312,0.164266422390938,1.0,0.746209442615509,0.0,0.0,0.0,1979.82788085938,5.0,2709.419921875,0.0,0.0,2240.0,2685.04223632812,0.151374712586403,4.00450420379639,3.0,2642.88720703125,0.251375645399094,7.04836750030518,2.0,0.0,15.699312210083,1.0,8.68505859375,633.0,1.0,0.0,1.31037068367004,8.61942958831787,0.0,0.0422115363180637,1.22102105617523,3.0,1.73205077648163,6.16586446762085
-InChI%3D1S%2FCClN%2Fc2-1-3,0.0,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,2.01999998092651,0.0,0.70710676908493,0.0,11.0727415084839,0.0,0.0,0.0,4.11792278289795,0.735851228237152,0.0,0.0,3.44227266311646,0.0,0.0,0.5,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.127181217074394,0.0,0.0,23.7900009155273,-0.0706582590937614,0.0,0.0,0.0,0.00706765288487077,0.0,0.0,0.0,0.0,0.0,47.3094863891602,0.0,0.0,0.0,0.0,0.0,1.0,32.8861351013184,0.0,13.36851978302,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.08110690116882,0.0,0.0,6.0,0.0,0.0,0.0,0.790553510189056,0.0,0.0,0.0,0.0,0.0,0.253546267747879
-InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,0.0,0.144024193286896,3.15866279602051,1.0,5.94784021377563,14.6564893722534,0.0,2.0,1.53261888027191,3.89306855201721,4.53839540481567,10.2203464508057,0.0,876.059997558594,3.46967554092407,9.0899429321289,0.0,29.5519638061523,2.2895667552948,7.41226863861084,0.0,29.3695545196533,,1.40211200714111,5.82879686355591,41.6260566711426,4.62664175033569,39.2444381713867,0.5,3.11371231079102,0.98254805803299,15.8790168762207,2.17678999900818,0.0,0.0,0.0,33.9027099609375,7.51300716400146,1.0,0.5,0.344862997531891,0.176776692271233,0.0,,-0.186039105057716,1.25089049339294,4.26035499572754,0.0,0.0073405560106039,14.3924131393433,2.0,5.0,0.00651648081839085,14.4207906723022,1149.76879882812,0.136082768440247,0.0,0.0237545687705278,7.0,0.0,0.0,1334.36315917969,6.0,1803.46496582031,0.144337564706802,0.0,925.0,1728.79504394531,0.268728733062744,2.58604741096497,0.0,1592.57690429688,0.321817278862,3.69925904273987,1.0,0.0,12.1555290222168,0.0,5.05335521697998,346.0,0.0,0.0298142395913601,0.0,8.24893474578857,0.0,0.0809346437454224,2.27472257614136,0.0,0.0,7.12454414367676
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0185185186564922,0.174792468547821,0.0,1.03527474403381,5.81999111175537,2.00414514541626,1.0,0.0,0.119434997439384,0.589121699333191,3.9318516254425,0.5,200.0,0.335167527198792,2.91228413581848,0.0,8.0,0.0823979601264,2.30209517478943,0.0,8.0,0.864949405193329,0.0261891391128302,1.59538793563843,9.0,1.10517168045044,7.0,0.400000005960464,0.348461717367172,0.096225045621395,6.125,0.144337564706802,0.0,0.0,0.0,3.0,3.11111116409302,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.20412415266037,1.79999995231628,1.0,0.0,7.73231601715088,0.0,6.0,0.0,3.96540641784668,387.989349365234,0.0,0.0,0.0,0.0,0.0,0.0,404.009490966797,5.0,453.287109375,0.0,0.0,64.0,327.250152587891,0.102062076330185,0.492799282073975,0.0,119.919326782227,0.0721687823534012,0.594861328601837,0.0,0.0,4.67120838165283,0.0,0.492799282073975,60.0,0.0,0.0,0.0,2.60760712623596,0.0,0.0320750139653683,0.179152488708496,0.0,0.0,1.6148077249527
-InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,0.381571412086487,0.0447789765894413,1.76410114765167,5.0,3.47140550613403,15.8280630111694,5.30713558197021,3.0,4.25141477584839,2.22228002548218,2.40588784217834,10.082447052002,3.52267241477966,1429.05004882812,1.60089433193207,8.02384567260742,0.0,31.3961486816406,0.910751640796661,6.61249589920044,0.0,24.7786617279053,0.876177489757538,0.45286962389946,5.21059322357178,32.2727813720703,4.04826259613037,40.1422080993652,0.444444447755814,2.64796280860901,0.462558060884476,19.0476188659668,1.52387678623199,0.0,0.0,0.0,42.2249526977539,9.90397834777832,0.800000011920929,0.0,0.542907118797302,0.088229551911354,0.0,46.6100006103516,-0.286323249340057,1.10490465164185,5.28979587554932,2.0,-0.0641415268182755,7.29205322265625,0.0,4.0,0.222382694482803,14.2187824249268,1353.05261230469,0.252697080373764,6.0,-0.224290192127228,2.0,0.0,1.0,1533.67407226562,3.0,2049.28735351562,0.0,1.0,888.0,2320.94677734375,0.0680413842201233,2.78817558288574,1.0,2265.66381835938,0.135508760809898,4.64399576187134,2.0,0.0,13.5734367370605,0.0,6.87403726577759,296.0,0.0,0.0,0.200000002980232,7.7458233833313,0.0,0.0240562614053488,1.15230226516724,2.0,0.63245552778244,4.81777048110962
-InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,0.0833333358168602,0.114694587886333,1.13996815681458,2.0,3.67008090019226,12.9578189849854,1.94455397129059,3.0,3.74492192268372,1.31128811836243,2.44198513031006,8.723876953125,1.78201687335968,990.059997558594,1.7319929599762,7.42801809310913,0.0,26.7566547393799,1.05641639232635,5.9191722869873,0.0,24.3329582214355,0.845387399196625,0.691300928592682,4.6585807800293,33.6354637145996,3.6934642791748,30.5012989044189,0.5,2.60328769683838,0.453836262226105,14.4099721908569,1.99047183990479,1.0,0.0,0.0,26.6618537902832,6.96320009231567,1.0,1.5,0.420452952384949,0.020833333954215,0.0,,-0.405461221933365,1.03025674819946,3.99583768844604,0.0,0.360099762678146,3.76916909217834,0.0,6.0,-0.304866284132004,7.94180536270142,1207.44067382812,0.0833333358168602,2.0,0.23638890683651,1.0,0.0,0.0,1369.88317871094,3.0,1816.08374023438,0.096225045621395,0.0,676.0,1636.10144042969,0.272165536880493,2.09335231781006,1.0,1359.87475585938,0.415355086326599,3.1781849861145,1.0,0.0,11.2510347366333,1.0,4.05087852478027,326.0,2.0,0.0360843911767006,0.0,6.81867361068726,1.0,0.0818603560328484,0.842056930065155,0.0,0.5,5.03118896484375
-InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.333333343267441,0.0653127580881119,0.889656066894531,0.0,2.42682385444641,11.4222850799561,1.03570473194122,3.0,2.40685200691223,0.936864912509918,1.11445260047913,7.04091262817383,1.66633629798889,415.059997558594,0.699345469474792,6.23216390609741,0.0,32.6944198608398,0.341015696525574,5.02725315093994,0.0,20.7858657836914,0.837151050567627,0.161826550960541,3.03359055519104,30.4366092681885,2.16881251335144,38.1765632629395,0.444444447755814,1.33240854740143,0.53787088394165,13.0666666030884,0.785817086696625,1.0,0.0,0.0,22.3388557434082,5.91499996185303,0.800000011920929,0.0,0.352709263563156,0.125400274991989,0.0,45.060001373291,-0.191585466265678,1.14693319797516,3.81096410751343,0.0,-0.0297609008848667,1.65096366405487,0.0,6.0,0.108924016356468,6.4474196434021,867.3154296875,0.333333343267441,0.0,-0.0737990215420723,0.0,0.0,2.0,957.790771484375,3.0,1227.57019042969,0.0,1.0,394.0,1122.13122558594,0.0680413842201233,2.66405010223389,1.0,770.507629394531,0.184195280075073,2.79942178726196,1.0,0.0,9.74972629547119,1.0,3.42391967773438,204.0,0.0,0.0,0.0,4.80439043045044,0.0,0.0240562614053488,1.11230373382568,0.0,0.333333343267441,3.50465774536133
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,0.721124768257141,0.137754127383232,1.88056206703186,3.0,2.98719000816345,8.43072128295898,2.88884544372559,0.0,3.14734530448914,1.93211650848389,2.15188241004944,5.10906076431274,4.83966255187988,851.010009765625,1.3444105386734,4.80337953567505,0.0,11.7744693756104,0.915320217609406,3.35415959358215,0.0,11.3320922851562,0.769012808799744,0.174703046679497,2.6792049407959,15.6641836166382,1.46274888515472,14.9962759017944,0.5,1.04373681545258,0.863500475883484,9.09090900421143,0.196418553590775,1.0,0.0,0.0,11.3283681869507,3.59999990463257,1.0,0.0,0.0752622708678246,0.179115906357765,0.0,20.2299995422363,-0.0240425206720829,0.993793487548828,2.21453285217285,0.0,-0.0120851658284664,1.65096366405487,0.0,0.0,-0.00141777843236923,6.83080291748047,642.672729492188,0.232307806611061,3.0,-8.63958412082866e-05,4.0,0.0,0.0,708.489624023438,0.0,915.533935546875,0.0,0.0,150.0,795.748779296875,0.0680413842201233,1.83847367763519,0.0,469.149505615234,0.175366476178169,2.72335362434387,0.0,0.0,7.87793493270874,0.0,2.77096581459045,95.0,0.0,0.0,0.0,4.78990936279297,0.0,0.0680413842201233,1.52066850662231,0.0,0.0,4.39344358444214
-InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.16666667163372,0.0614824593067169,3.04332137107849,2.0,4.97243309020996,13.7591485977173,1.83426427841187,4.0,3.30192732810974,3.2469265460968,3.59452939033508,8.41483306884766,1.24957597255707,535.090026855469,1.83714950084686,7.67812013626099,1.0,55.5998229980469,1.00972270965576,5.65634155273438,0.0,38.3745613098145,0.892308473587036,0.558323085308075,4.40707874298096,53.8121948242188,3.02868127822876,63.9124336242676,0.444444447755814,1.80924606323242,1.41261446475983,16.0555553436279,1.007479429245,0.0,1.0,0.111803397536278,60.8240852355957,6.96320009231567,0.800000011920929,0.0,0.571382164955139,0.112873218953609,1.5,82.4800033569336,-0.443670034408569,1.80055010318756,4.56599283218384,2.0,0.329808801412582,0.57235711812973,0.0,3.0,-0.25175353884697,3.48040437698364,1099.60949707031,0.284517794847488,4.0,0.0662044435739517,0.0,0.0,3.0,1237.93249511719,1.0,1656.39868164062,0.0,0.0,612.0,1641.51721191406,0.0555555559694767,3.35823965072632,3.0,1381.26000976562,0.205950379371643,4.78171539306641,0.0,0.0,13.6315879821777,0.0,6.22201204299927,247.0,0.0,0.0,0.0,8.70742702484131,0.0,0.0161374304443598,2.22813415527344,0.0,0.0,7.02948188781738
-InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,0.5,0.0515406094491482,1.21761894226074,0.0,2.89777374267578,17.0351696014404,2.34158778190613,4.0,4.75006055831909,1.21314382553101,2.00633978843689,10.7698755264282,2.70870018005371,1094.06005859375,1.20643925666809,10.6620225906372,0.0,29.4150581359863,0.56406170129776,7.0639533996582,0.0,27.0740013122559,0.799115002155304,0.29854542016983,6.11358737945557,42.9639701843262,4.64497089385986,38.8159103393555,0.454545468091965,2.73689436912537,0.706757128238678,19.3263893127441,1.78992223739624,1.0,0.0,0.0134987309575081,42.4468231201172,8.39273357391357,0.833333313465118,0.0,0.534758746623993,0.0661965683102608,0.0,41.8199996948242,-0.315618097782135,2.67215824127197,5.78566741943359,1.0,0.0860730707645416,7.73910045623779,3.0,10.0,0.00443347822874784,13.9592924118042,1224.83715820312,0.497890949249268,3.0,-0.175160065293312,1.0,0.0,0.0,1398.60314941406,8.0,1875.19946289062,0.0,0.0,1252.0,1855.22973632812,0.16666667163372,3.6280472278595,1.0,1701.35424804688,0.207630321383476,5.85896444320679,1.0,0.0,12.6327209472656,1.0,8.01988983154297,419.0,0.0,0.0,0.0,6.98101139068604,0.0,0.0555555559694767,0.927522778511047,0.0,0.16666667163372,5.14271450042725
-InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,0.0,0.075598880648613,0.906366407871246,0.0,2.74128437042236,15.4054126739502,0.0,5.0,6.37222766876221,0.894934296607971,1.67415964603424,9.96923446655273,0.0,541.070007324219,1.02911341190338,9.14257907867432,0.0,33.9857559204102,0.438368439674377,6.93541383743286,0.0,26.4442329406738,0.745951771736145,0.189631953835487,5.85111379623413,39.0816497802734,3.80189442634583,40.0517578125,0.5,2.36154246330261,0.539568066596985,17.3553714752197,1.27455353736877,1.0,0.0,0.0,39.5063323974609,8.0222225189209,1.0,0.5,0.466754287481308,0.0397772379219532,0.0,61.689998626709,-0.269379913806915,1.59969234466553,5.0,1.0,0.21894645690918,4.9417290687561,2.0,11.0,-0.349236398935318,12.8046846389771,1115.69921875,0.235702261328697,0.0,0.270592927932739,0.0,0.0,1.0,1262.02917480469,7.0,1647.515625,0.0,0.0,1020.0,1555.09802246094,0.151374712586403,3.00305604934692,0.0,1260.04211425781,0.317625373601913,5.14320707321167,2.0,0.0,11.2339496612549,1.0,6.05717945098877,408.0,1.0,0.0,0.25,6.13524007797241,0.0,0.0518340393900871,0.82417219877243,1.0,0.0,4.40555047988892
-InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,1.99859499931335,0.0452491343021393,1.47036910057068,1.0,2.72152900695801,12.1817979812622,1.08712863922119,0.0,1.5,1.46226322650909,1.92604613304138,7.44200134277344,3.76471042633057,1281.06005859375,1.23251724243164,7.26689052581787,0.0,23.9276924133301,0.858242869377136,4.17532110214233,0.0,21.0014228820801,0.772924661636353,0.506593585014343,3.71286463737488,29.411584854126,2.59263896942139,24.499979019165,0.375,1.95772755146027,1.55484712123871,14.0625,1.15188384056091,0.0,0.0,0.25,28.7498378753662,6.07438039779663,0.600000023841858,4.0612621307373,0.328258574008942,0.0,0.0,,-0.335463553667068,2.17303252220154,5.26446294784546,0.0,0.381152480840683,0.0,0.0,0.0,-0.371913105249405,0.94494080543518,1134.984375,0.0,5.0,0.259397923946381,0.0,0.0,0.0,1250.59533691406,0.0,1630.1513671875,0.0,0.0,452.0,1489.47106933594,0.0680413842201233,1.77000296115875,0.0,1391.44189453125,0.144337564706802,3.24501752853394,1.0,0.0,11.5337657928467,1.0,3.7614369392395,196.0,4.0,0.0,0.0,6.87216854095459,1.0,0.020833333954215,1.01815342903137,0.0,0.0,5.66419172286987
-InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,1.71250033378601,0.0588708110153675,2.019127368927,1.0,3.14649605751038,15.2840929031372,4.37438154220581,3.0,6.67872285842896,2.47780919075012,2.18896913528442,9.43395805358887,8.9466781616211,1301.05004882812,1.27129185199738,8.05078029632568,0.0,23.4578647613525,0.611510455608368,6.62723159790039,0.0,22.4911079406738,0.79919421672821,0.249587744474411,5.11328125,30.4872283935547,3.59598755836487,36.760066986084,0.5,2.13680672645569,0.65088826417923,18.0499992370605,1.07108044624329,0.0,0.0,0.0,38.1515693664551,8.44444465637207,1.0,0.0,0.675135433673859,0.153112486004829,0.16666667163372,55.8400001525879,-0.401711314916611,1.35748136043549,4.4963264465332,2.0,-0.046521820127964,2.31898379325867,0.0,4.0,0.33311465382576,8.05601978302002,1216.58874511719,0.472972095012665,4.0,-0.333760142326355,1.0,0.0,0.0,1395.40124511719,3.0,1912.32104492188,0.0,1.0,754.0,2129.93041992188,0.0680413842201233,3.47563576698303,2.0,2010.90954589844,0.175366476178169,5.68105602264404,2.0,0.0,12.5967149734497,0.0,8.44493675231934,244.0,0.0,0.0,0.200000002980232,6.38655233383179,0.0,0.0240562614053488,1.35819792747498,2.0,1.09204828739166,4.63630247116089
-InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,0.512992799282074,0.0237628296017647,0.394677221775055,0.0,1.65579080581665,11.9662551879883,2.96148872375488,2.0,1.19055080413818,0.419073104858398,0.96049278974533,7.61339235305786,1.81985867023468,721.049987792969,0.639119148254395,6.61897611618042,0.0,18.6289024353027,0.280723690986633,4.47630262374878,0.0,18.1595726013184,0.973190546035767,0.151393130421638,3.18331098556519,23.237943649292,2.54541063308716,20.6575717926025,0.5,1.54065799713135,0.44160071015358,14.0625,1.03473269939423,1.0,0.0,0.0,18.3806686401367,7.34999990463257,1.0,0.16666667163372,0.436180055141449,0.0,0.0,57.4199981689453,-0.383918553590775,1.10517168045044,5.77777767181396,0.0,0.294630765914917,4.32963848114014,0.0,6.0,-0.179339334368706,6.45510816574097,782.190612792969,0.0,0.0,0.0879173949360847,0.0,0.0,0.0,842.194885253906,4.0,1031.74621582031,0.0,1.0,500.0,935.954772949219,0.0833333358168602,1.53058302402496,1.0,803.711669921875,0.117851130664349,1.89444768428802,1.0,0.0,9.58385372161865,2.0,2.42195320129395,238.0,0.0,0.0,0.0,4.75847434997559,0.0,0.0277777779847383,0.40736648440361,0.0,0.5,3.31377935409546
-InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,1.89207994937897,0.0491262935101986,2.00426173210144,0.0,3.19294619560242,13.9746913909912,3.66545391082764,3.0,1.65096366405487,2.23486733436584,1.76651644706726,8.21547412872314,3.71132397651672,1063.06005859375,1.22604632377625,8.33525562286377,0.0,34.0465621948242,0.592036783695221,6.03379964828491,0.0,30.0952663421631,0.791192770004272,0.33039590716362,3.7203311920166,40.2879829406738,2.9945707321167,40.314338684082,0.444444447755814,1.77472567558289,1.76937770843506,16.0555553436279,1.06855046749115,0.0,1.0,0.272833198308945,37.6660423278809,5.96982145309448,0.800000011920929,0.0,0.471000880002975,0.288575828075409,0.5,57.3699989318848,-0.453077703714371,2.83950853347778,4.26666688919067,0.0,0.407260537147522,1.65096366405487,0.0,5.0,-0.195565566420555,5.85380077362061,977.977600097656,0.550863802433014,3.0,-0.0654670000076294,0.0,0.0,1.0,1108.44079589844,3.0,1537.60034179688,0.0,0.0,622.0,1455.75073242188,0.0680413842201233,4.54256200790405,2.0,1159.6171875,0.150174587965012,5.17491149902344,0.0,0.0,12.2618455886841,0.0,6.12032604217529,248.0,1.0,0.0,0.0,6.32492589950562,0.0,0.0240562614053488,2.02742528915405,1.0,1.0,5.79555225372314
-InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,0.0,0.0869406387209892,2.29368257522583,5.0,4.73718118667603,16.8302154541016,0.0,3.0,0.685006737709045,2.4710488319397,3.21455359458923,11.7162752151489,0.0,1657.05004882812,2.22136640548706,10.0700387954712,0.0,33.1527061462402,1.28171324729919,8.53117275238037,0.0,29.308837890625,0.874534785747528,0.766956984996796,6.69637727737427,40.4543762207031,5.12962818145752,39.2329559326172,0.454545468091965,3.20806431770325,0.928746819496155,18.7810649871826,2.2046582698822,0.0,0.0,0.0625,36.9735794067383,9.08734703063965,0.833333313465118,0.5,0.294212251901627,0.100592233240604,0.0,,-0.133300393819809,1.45105040073395,5.01925945281982,0.0,-0.0021117920987308,25.4285526275635,0.0,10.0,-0.0507647804915905,12.8416290283203,1720.64086914062,0.216506347060204,1.0,0.0489035360515118,2.0,0.0,1.0,1991.37036132812,9.0,2708.82958984375,0.144337564706802,1.0,1341.0,2660.06323242188,0.287457466125488,3.41798567771912,0.0,2493.31762695312,0.244320973753929,5.31826782226562,0.0,0.0,14.2600069046021,0.0,6.4819278717041,456.0,2.0,0.0559016987681389,0.0,8.49998664855957,0.0,0.099381260573864,1.75826609134674,0.0,0.0,6.5637903213501
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,0.0,0.0607335232198238,1.081822514534,0.0,3.10441184043884,17.9054126739502,1.02598559856415,5.0,5.04042720794678,1.20987808704376,1.81282818317413,11.163722038269,1.61683428287506,744.090026855469,1.19936168193817,11.1928215026855,0.0,39.6767501831055,0.543087422847748,8.01730346679688,0.0,31.0220146179199,0.891068935394287,0.304241746664047,5.52457904815674,50.8040962219238,4.73503637313843,50.5209350585938,0.5,2.91460776329041,0.733419120311737,20.3136005401611,2.07380795478821,1.0,0.0,0.0134987309575081,41.1273612976074,8.58950614929199,1.0,0.0,0.851589143276215,0.0871115773916245,0.200000002980232,,-0.439231991767883,2.8900158405304,6.04640102386475,3.0,-0.0518971160054207,4.55375957489014,3.0,8.0,0.075936384499073,12.6744508743286,1192.13110351562,0.786566078662872,2.0,-0.0255056992173195,1.0,0.0,1.0,1363.19921875,6.0,1837.49987792969,0.0,0.0,1565.0,1791.27563476562,0.151374712586403,4.80073833465576,2.0,1477.74194335938,0.268025726079941,5.08550453186035,1.0,0.0,12.9284105300903,0.0,7.05280017852783,535.0,0.0,0.0,0.5,6.94492292404175,0.0,0.0464116781949997,1.11066746711731,1.0,0.81649661064148,5.08771133422852
-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%29,0.0,0.0653127580881119,0.797893106937408,1.0,2.21659779548645,9.8449354171753,1.14297616481781,3.0,2.40685200691223,0.88656210899353,1.07499957084656,6.13022899627686,0.934275984764099,328.040008544922,0.706988573074341,5.38276815414429,,29.559965133667,0.341370403766632,4.13940525054932,,17.5679378509521,0.809719264507294,0.169737562537193,2.60883259773254,26.1910629272461,2.00753474235535,32.6824417114258,0.5,1.16523063182831,0.472573101520538,11.0769233703613,0.663434386253357,,,0.0,18.1761169433594,5.02422142028809,1.0,0.0,0.186987280845642,0.107142858207226,0.0,32.5900001525879,-0.0831747055053711,0.964203774929047,3.32409977912903,1.0,-0.00109663745388389,2.14426136016846,,6.0,-0.022501839324832,7.57937431335449,780.319885253906,0.16666667163372,1.0,0.0105084888637066,1.0,0.0,,855.311401367188,3.0,1078.45239257812,0.0,0.0,262.0,948.019287109375,0.0680413842201233,1.94286894798279,,621.462097167969,0.184195280075073,2.12706422805786,1.0,0.0,8.60137176513672,1.0,2.76955556869507,155.0,0.0,0.0,0.0,4.60340785980225,,0.0240562614053488,0.960093557834625,,0.0,3.29439663887024
-InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,0.355689316987991,0.0613085217773914,1.49905526638031,1.0,3.86300849914551,21.4409465789795,3.95035934448242,4.0,5.81609010696411,1.612144947052,2.43346571922302,13.7734050750732,4.21094274520874,1589.08996582031,1.55989801883698,12.4442749023438,0.0,37.3239860534668,0.764832019805908,9.49330711364746,0.0,34.8451194763184,0.892799735069275,0.381192266941071,7.18378400802612,50.6835289001465,5.76849460601807,52.4173965454102,0.5,3.61281490325928,0.684409618377686,25.2622222900391,2.32803773880005,0.0,0.0,0.0134987309575081,53.022144317627,12.1427717208862,1.0,0.16666667163372,0.818706035614014,0.127899244427681,0.57235711812973,69.4800033569336,-0.407630890607834,2.58726644515991,7.57119989395142,1.0,-0.061580378562212,8.61584568023682,3.0,10.0,0.0359046123921871,15.8731393814087,1548.13269042969,0.770685791969299,3.0,0.20310840010643,0.0,0.0,0.0,1767.92236328125,8.0,2355.9296875,0.0,0.0,2512.0,2468.00170898438,0.16666667163372,4.7967700958252,3.0,2231.24951171875,0.196817278862,6.49916553497314,3.0,0.0,15.9872226715088,2.0,8.71041011810303,668.0,0.0,0.0,0.0,8.39499950408936,0.0,0.0555555559694767,1.31620895862579,1.0,0.825481832027435,5.7998948097229
-InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,0.421716332435608,0.0625831782817841,1.29813599586487,4.0,2.90400981903076,11.2591485977173,3.18555998802185,0.0,3.53277564048767,1.38711190223694,1.98200595378876,7.18507051467896,3.28384494781494,1234.0400390625,1.24642074108124,5.88675594329834,0.0,16.8544330596924,0.787663698196411,4.45997476577759,0.0,16.3292026519775,0.733306705951691,0.294696837663651,3.71103000640869,21.6302623748779,2.44783616065979,22.3257579803467,0.5,1.82431471347809,0.433186739683151,13.0666666030884,0.743387579917908,1.0,0.0,0.0,20.9344120025635,6.55401659011841,1.0,1.5,0.266136974096298,0.098470412194729,0.0,,-0.200005933642387,0.811611413955688,3.81096410751343,0.0,0.186295419931412,2.02732348442078,0.0,0.0,-0.198853492736816,5.19102096557617,874.467224121094,0.19245009124279,5.0,0.0895030573010445,4.0,0.0,0.0,963.383728027344,0.0,1234.15881347656,0.0,0.0,390.0,1230.81616210938,0.0555555559694767,1.81854486465454,0.0,967.309692382812,0.189678534865379,3.08989310264587,1.0,0.0,9.95490550994873,1.0,3.77645373344421,207.0,2.0,0.0,0.0,5.9418625831604,0.0,0.0240562614053488,0.963741898536682,0.0,0.0,4.15121936798096
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.711378633975983,0.0,11.3550128936768,5.0,13.5658483505249,14.7781744003296,4.36259603500366,0.0,0.0,11.9540205001831,13.7110996246338,8.94974708557129,0.0,1258.09997558594,11.2262506484985,7.47487354278564,2.0,57.9097175598145,12.0262660980225,4.97487354278564,0.0,55.9487342834473,0.882901430130005,6.70454072952271,4.10615539550781,74.1847991943359,1.78033006191254,61.4398422241211,0.5,1.29549515247345,4.38178062438965,19.0,0.603553414344788,0.0,2.0,0.670820415019989,67.8181686401367,9.83364868164062,1.0,0.0,0.595385253429413,0.0,1.44224953651428,171.320007324219,-0.470932185649872,1.85355341434479,8.0,0.0,0.397346585988998,1.89464569091797,0.0,0.0,-0.366467952728271,0.0,1357.98132324219,0.0,8.0,0.186016753315926,0.0,0.0,0.0,1475.92126464844,0.0,1821.19775390625,0.0,0.0,792.0,1820.50048828125,0.0,2.87132024765015,4.0,1649.79467773438,0.0,4.62132024765015,0.0,0.0,16.7507877349854,0.0,3.32582521438599,282.0,0.0,0.0,0.0,14.4787397384644,2.0,0.0,6.58407163619995,0.0,0.0,15.9270429611206
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,1.88988161087036,0.0,3.21433639526367,1.0,3.87249732017517,12.8783149719238,0.800000011920929,0.0,3.20884418487549,2.6402428150177,2.69311714172363,7.26863193511963,6.10283517837524,721.059997558594,1.10713028907776,6.84131908416748,0.0,46.4004707336426,0.616293370723724,4.41208791732788,0.0,25.0254306793213,0.735301077365875,0.492122799158096,3.13549852371216,43.0775604248047,1.10313367843628,53.3813018798828,0.5,0.70104455947876,1.22461128234863,16.0,0.478822350502014,0.0,0.0,0.0,44.2185325622559,7.34999990463257,1.0,0.0,0.303102254867554,0.444055199623108,0.0,45.6100006103516,-0.192894443869591,1.58251559734344,5.77777767181396,1.0,0.101045526564121,0.0,0.0,1.0,-0.0436875633895397,2.17637634277344,1268.05029296875,0.536491930484772,5.0,-0.0335948430001736,2.0,0.0,3.0,1361.08178710938,0.0,1662.412109375,0.0,1.0,478.0,1628.32788085938,0.0,3.04986238479614,0.0,1375.48559570312,0.0,4.11481142044067,3.0,0.0,12.8436946868896,0.0,3.35990405082703,193.0,0.0,0.0,0.0,7.03632116317749,1.0,0.0,2.4761700630188,1.0,0.0,6.14688587188721
-InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,0.0,0.100771859288216,1.44020092487335,0.0,3.36758232116699,13.9493827819824,0.0,6.0,5.29643678665161,1.44028222560883,2.1705105304718,9.75401973724365,0.0,520.059997558594,1.30794787406921,8.52605056762695,0.0,36.8654594421387,0.587034225463867,7.38314485549927,0.0,27.2881927490234,0.802318096160889,0.321749895811081,6.09181356430054,39.8564071655273,4.80068922042847,45.4246215820312,0.454545468091965,2.78136515617371,0.571664392948151,14.9173555374146,2.08330392837524,0.0,0.0,0.0,42.3315277099609,6.84000015258789,0.833333313465118,3.30192732810974,0.205220639705658,0.123358629643917,0.0,,-0.0579583048820496,1.07690334320068,3.44250011444092,2.0,-0.0761639997363091,6.70422315597534,0.0,10.0,-0.050009161233902,12.4174356460571,1337.90588378906,0.328532844781876,0.0,0.0303353201597929,0.0,0.0,2.0,1548.69799804688,8.0,2093.9970703125,0.0,0.0,852.0,2063.58349609375,0.25,2.88035488128662,0.0,1622.25720214844,0.359116762876511,4.62608289718628,0.0,0.0,11.675443649292,0.0,6.07457494735718,372.0,0.0,0.0,0.0,6.58302116394043,0.0,0.0655555576086044,1.19823515415192,0.0,0.0,4.8213062286377
-InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,1.88988161087036,0.0460156425833702,2.999183177948,0.0,3.63772749900818,18.1103668212891,1.60000002384186,4.0,6.35979080200195,3.39197254180908,2.70903849601746,10.3738040924072,7.77664518356323,1175.10998535156,1.62452936172485,10.9928312301636,0.0,35.2145195007324,0.939735293388367,7.02354145050049,0.0,34.9408378601074,0.804620862007141,0.491517186164856,5.75495624542236,45.5904998779297,4.68422794342041,48.3741340637207,0.5,3.88191843032837,1.35506510734558,21.043478012085,1.59969186782837,0.0,0.0,0.0417188480496407,58.9513359069824,7.92000007629395,1.0,0.0,0.37146258354187,0.310302168130875,0.0,140.059997558594,-0.0953986644744873,3.33808398246765,4.9886622428894,0.0,-0.0313447676599026,0.5,0.0,6.0,0.0448005571961403,5.60793161392212,1601.95385742188,1.05515933036804,4.0,-0.0466497465968132,2.0,2.0,0.0,1880.13195800781,2.0,2746.41015625,0.0,1.0,1042.0,3009.93505859375,0.0555555559694767,5.45274448394775,0.0,2990.80493164062,0.124002821743488,7.7232494354248,0.0,1.0,13.5449914932251,0.0,11.4156951904297,275.0,0.0,0.0,3.1143274307251,7.52378988265991,0.0,0.020833333954215,2.14605331420898,6.0,0.0,6.34162855148315
-InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,0.5,0.644676744937897,2.46572494506836,1.0,4.81392240524292,18.7338409423828,2.66794109344482,3.0,5.31624794006348,2.89146399497986,3.14340925216675,12.3750476837158,3.33362126350403,1654.05004882812,2.2006471157074,11.7762222290039,,43.7489128112793,1.0022120475769,8.62395191192627,,33.5639343261719,0.675468266010284,0.467383503913879,7.03526210784912,51.7153396606445,5.55336618423462,41.5564880371094,0.466666668653488,3.16624927520752,1.76344215869904,20.7270412445068,2.08709526062012,0.0,,0.16666667163372,44.7920532226562,9.0,0.875,0.0,0.444388508796692,0.193447262048721,0.200000002980232,35.5299987792969,-0.260513782501221,2.38108277320862,5.51770114898682,2.0,0.089429996907711,13.4274263381958,,12.0,-0.0248885825276375,16.5227203369141,1666.56994628906,0.282117545604706,3.0,-0.0457441247999668,0.0,0.0,,1928.92138671875,9.0,2411.59497070312,0.496193736791611,0.0,1945.0,2218.34399414062,1.1257266998291,3.77821469306946,,2065.16577148438,1.37706232070923,5.5912127494812,2.0,0.0,16.1278419494629,0.0,7.23982620239258,644.0,0.0,0.407229274511337,0.0,9.14603614807129,,0.584890842437744,2.27008318901062,1.0,0.534522473812103,7.95922899246216
-InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,1.5,0.0709031298756599,3.0693359375,5.0,4.57131814956665,15.5102252960205,5.41495227813721,2.0,0.333333343267441,3.17492485046387,2.66143131256104,9.800443649292,0.948683321475983,1884.05004882812,1.82313895225525,9.8298397064209,0.0,30.5671863555908,1.1090407371521,7.26439476013184,0.0,25.4747428894043,0.96688199043274,0.602760791778564,4.77535533905029,38.2844696044922,3.55136680603027,35.4500503540039,0.454545468091965,2.27266907691956,2.06355404853821,17.3553714752197,1.37566339969635,1.0,0.0,0.305901706218719,28.3326835632324,7.05078125,0.833333313465118,0.5,0.268169939517975,0.849341630935669,0.0,,-0.138427585363388,2.67547678947449,4.73338222503662,0.0,-0.0216099880635738,9.97135829925537,0.0,5.0,0.0330466330051422,6.61037969589233,1471.42553710938,1.43566012382507,4.0,-0.00495807779952884,2.0,0.0,1.0,1678.77221679688,4.0,2317.80737304688,0.144337564706802,1.0,963.0,2112.4228515625,0.185395404696465,5.18705177307129,0.0,1785.0439453125,0.193289935588837,5.41288042068481,0.0,0.0,13.8732557296753,0.0,6.30896711349487,376.0,2.0,0.0559016987681389,0.0,7.83930349349976,0.0,0.067306250333786,3.23851037025452,0.0,0.0,7.28543949127197
-InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,0.0,0.136699184775352,2.32610321044922,5.0,3.77241659164429,13.2946825027466,0.0,3.0,1.65096366405487,2.4907500743866,2.91507625579834,9.19510746002197,0.0,954.070007324219,1.63957619667053,8.42608737945557,0.0,37.0544090270996,1.09604012966156,6.98735857009888,0.0,27.4227561950684,0.637939214706421,0.55140894651413,6.16994380950928,41.9586868286133,3.9836163520813,39.6925430297852,0.444444447755814,2.98522782325745,0.781547605991364,13.9591836929321,1.86952304840088,0.0,0.0,0.0294627826660872,52.5285339355469,5.78000020980835,0.800000011920929,0.5,0.556942045688629,0.100940354168415,0.5,,-0.32766792178154,1.45614206790924,2.88000011444092,0.0,-0.036921925842762,7.40685415267944,0.0,5.0,0.112313844263554,8.03965854644775,1334.40026855469,0.260110020637512,3.0,-0.0099572381004691,1.0,0.0,2.0,1578.75598144531,3.0,2251.54858398438,0.269337564706802,1.0,660.0,2078.9697265625,0.330660581588745,3.19980955123901,2.0,1976.88977050781,0.415894269943237,5.90913867950439,0.0,0.0,11.7990818023682,0.0,7.26711702346802,286.0,2.0,0.0975683629512787,0.0,6.8778018951416,0.0,0.113880850374699,1.46335124969482,0.0,0.0,5.35858964920044
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,0.516459047794342,0.0446354746818542,2.25105738639832,0.0,4.47626686096191,13.0520420074463,2.07639455795288,3.0,1.65096366405487,1.68820190429688,2.09586048126221,7.9148325920105,2.36193585395813,569.080017089844,1.16360104084015,7.28612422943115,1.0,33.0105018615723,0.720294833183289,5.68915414810181,0.0,32.4600944519043,0.829289317131042,0.413613945245743,3.9424901008606,41.1643333435059,2.40138983726501,37.6506958007812,0.444444447755814,1.72493016719818,1.22706735134125,15.0588235855103,0.984835684299469,0.0,1.0,0.111803397536278,31.6485385894775,6.25,0.800000011920929,0.0,0.470208436250687,0.0480260848999023,1.5,103.730003356934,-0.380379468202591,1.83601915836334,4.0,0.0,0.348315328359604,1.65096366405487,0.0,5.0,-0.233015611767769,5.85380077362061,796.617309570312,0.232307806611061,1.0,-0.00694260140880942,0.0,1.0,0.0,900.247680664062,3.0,1205.74035644531,0.0,0.0,540.0,1163.7509765625,0.0680413842201233,3.5762243270874,3.0,913.38818359375,0.155437618494034,4.84273242950439,0.0,0.0,11.2868919372559,0.0,4.54367780685425,233.0,0.0,0.0,0.5,7.13374519348145,0.0,0.0240562614053488,2.21410799026489,2.0,0.825481832027435,6.25799083709717
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.16666667163372,0.0456435456871986,1.62101149559021,7.0,3.62861251831055,10.3889055252075,3.22427701950073,0.0,0.5,1.89332687854767,2.82641243934631,6.79122352600098,1.17348229885101,1043.03002929688,1.89902973175049,5.23615217208862,0.0,21.2622108459473,0.932142496109009,4.20165205001831,0.0,18.1702175140381,0.763494312763214,0.497749954462051,3.43205499649048,24.3916702270508,2.11403369903564,22.8344020843506,0.5,1.08106076717377,0.332189947366714,12.0714282989502,0.597758710384369,0.0,0.0,0.0,23.670093536377,6.47750854492188,1.0,0.0,0.206883445382118,0.0912870913743973,0.0,45.6100006103516,-0.173496082425117,0.538451671600342,3.59183669090271,0.0,0.13592617213726,7.47801208496094,0.0,0.0,-0.0589711889624596,5.72054958343506,964.311828613281,0.164266422390938,4.0,-0.0123607590794563,6.0,0.0,0.0,1049.00427246094,0.0,1281.53381347656,0.0,1.0,312.0,1282.19982910156,0.102062076330185,1.4800351858139,0.0,1063.06201171875,0.0589255653321743,2.53214144706726,1.0,0.0,10.1073045730591,0.0,2.84669256210327,166.0,0.0,0.0,0.0,6.71126556396484,1.0,0.102062076330185,0.930532336235046,1.0,0.0,4.99203586578369
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,4.03000020980835,0.0,1.73205077648163,0.0,62.6835975646973,0.0,0.0,0.0,12.5561504364014,0.487032920122147,0.0,0.0,47.9866561889648,0.0,0.0,0.5,0.0,1.4578629732132,4.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,1.0,0.0,0.129209727048874,0.0,0.0,0.0,-0.09635528922081,0.577350258827209,,0.0,0.031750425696373,0.0,0.0,0.0,0.0,0.0,228.361831665039,0.0,0.0,0.0,0.0,0.0,2.0,194.132553100586,0.0,135.155410766602,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.80909824371338,0.0,0.0,9.0,0.0,0.0,0.0,2.4432008266449,0.0,0.0,0.0,0.0,0.0,3.31373596191406
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.0,0.035155788064003,1.4123170375824,0.0,1.79692077636719,8.48312759399414,0.0,2.0,0.5,1.61534452438354,1.04569065570831,4.99901866912842,0.0,86.0500030517578,0.757674813270569,5.33472633361816,0.0,42.2110023498535,0.24280709028244,3.16114091873169,0.0,19.1393203735352,0.609693706035614,0.165980935096741,2.22068309783936,49.8860397338867,1.76329302787781,30.2516899108887,0.400000005960464,0.662478983402252,1.90415191650391,9.09090900421143,0.426776707172394,0.0,0.0,0.364465743303299,24.613899230957,3.1640625,0.666666686534882,0.0,0.240633562207222,0.248977497220039,0.0,,-0.139710411429405,1.7990380525589,2.5,1.0,-0.0379353202879429,2.38110160827637,0.0,4.0,0.115531235933304,3.30192732810974,797.747131347656,0.433012694120407,1.0,-0.0812270641326904,0.0,0.0,4.0,889.320190429688,3.0,1154.87866210938,0.0,0.0,148.0,914.636352539062,0.0833333358168602,2.21394371986389,0.0,587.211547851562,0.125,2.48772692680359,0.0,0.0,8.2148380279541,0.0,3.2981743812561,89.0,0.0,0.0,0.0,4.20901727676392,0.0,0.0215165745466948,1.43480038642883,0.0,0.0,4.51179122924805
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,2.0482382774353,0.0,1.13448333740234,0.0,3.97332954406738,16.4138488769531,0.0,0.0,1.17598414421082,0.998708009719849,1.43757474422455,9.81096839904785,5.14380168914795,1024.10998535156,0.721085786819458,8.32637882232666,0.0,43.9210891723633,0.427973181009293,6.30984163284302,0.0,34.3384819030762,0.790872693061829,0.212782487273216,3.12315368652344,44.6973533630371,2.3307478427887,46.1549682617188,0.5,1.4548054933548,1.16998076438904,21.0,0.624482095241547,0.0,0.0,0.0,33.7734718322754,11.5520000457764,1.0,0.125,0.605052053928375,0.0912870913743973,0.16666667163372,159.699996948242,-0.452640533447266,1.52015936374664,9.58579921722412,2.0,0.20611684024334,0.0,0.0,0.0,-0.0712106227874756,0.0,1341.61596679688,0.333333343267441,2.0,0.17953260242939,0.0,0.0,0.0,1395.75463867188,0.0,1618.982421875,0.0,2.0,1140.0,1580.68005371094,0.0,3.20057320594788,2.0,1414.15063476562,0.0,2.72750449180603,4.0,0.0,15.0960817337036,2.0,3.48418974876404,416.0,0.0,0.0,0.16666667163372,8.74017906188965,3.0,0.0,1.66264796257019,2.0,1.15470051765442,6.67671966552734
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.0,0.0263114888221025,0.404318660497665,0.0,1.30935895442963,8.26758480072021,0.80820620059967,2.0,2.38110160827637,0.365237325429916,0.756208419799805,5.25321865081787,1.04004192352295,251.029998779297,0.424472123384476,4.31112766265869,0.0,13.3234071731567,0.131597489118576,3.55267763137817,0.0,12.3283681869507,0.824077904224396,0.0500529184937477,2.49305462837219,16.1028366088867,1.62917327880859,16.6567363739014,0.5,0.672679245471954,0.17838516831398,9.09090900421143,0.319417029619217,1.0,0.0,0.0,13.2093982696533,4.13265323638916,1.0,0.0,0.340864390134811,0.0306620299816132,0.0,46.5299987792969,-0.202411592006683,0.607487261295319,2.21453285217285,1.0,0.106573946774006,3.96540641784668,0.0,5.0,-0.161003842949867,5.55315780639648,471.500305175781,0.19245009124279,0.0,0.117230847477913,0.0,0.0,0.0,517.327819824219,4.0,646.600219726562,0.0,0.0,152.0,574.255432128906,0.0833333358168602,1.5687084197998,1.0,341.733489990234,0.131445854902267,2.29240942001343,1.0,0.0,6.07311105728149,0.0,2.61361408233643,99.0,0.0,0.0,0.25,3.11745357513428,0.0,0.0277777779847383,0.367900490760803,1.0,0.70710676908493,2.00873064994812
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,0.0,1.73205077648163,0.0,4.03000020980835,0.0,1.73205077648163,0.0,27.1382598876953,0.0,0.0,0.0,8.85521221160889,0.623540103435516,0.0,0.0,26.1382598876953,0.0,0.0,0.5,0.0,0.841697573661804,4.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,1.0,0.0,0.146240457892418,0.0,0.0,0.0,-0.109680347144604,0.577350258827209,,0.0,0.0365601144731045,0.0,0.0,0.0,0.0,0.0,177.885971069336,0.0,0.0,0.0,0.0,0.0,3.0,151.20263671875,0.0,105.975578308105,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.97903060913086,0.0,0.0,9.0,0.0,0.0,0.0,1.96396100521088,0.0,0.0,0.0,0.0,0.0,2.22692251205444
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,0.25,0.0762082859873772,1.48014712333679,0.0,3.15368890762329,14.0436058044434,1.73987793922424,5.0,2.60639142990112,1.45091581344604,2.12812280654907,8.86501026153564,2.90183520317078,814.070007324219,1.27753162384033,8.93297672271729,0.0,28.1166439056396,0.815415441989899,6.21194410324097,0.0,29.893159866333,0.612441122531891,0.335400491952896,5.23253726959229,38.7982025146484,3.46826529502869,37.8885307312012,0.5,2.79305267333984,0.870458662509918,15.3900003433228,1.05802440643311,0.0,0.0,0.0361295826733112,34.2134399414062,6.18549346923828,1.0,1.5,0.347420930862427,0.0830857455730438,0.0,106.349998474121,-0.224305689334869,2.26496386528015,4.23140478134155,0.0,0.152023047208786,3.12415194511414,0.0,9.0,-0.183246836066246,7.8993673324585,1372.60510253906,0.348461717367172,2.0,0.144401669502258,0.0,0.0,0.0,1568.55883789062,5.0,2181.29443359375,0.0,0.0,722.0,2038.53979492188,0.151374712586403,3.43296551704407,0.0,1713.87609863281,0.309195280075073,5.32456398010254,0.0,1.0,11.0421352386475,0.0,6.08337831497192,306.0,1.0,0.0,0.5,6.40692186355591,0.0,0.0422115363180637,1.23224484920502,2.0,0.0,5.09433889389038
-InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,1.03291809558868,0.03891396895051,2.78801798820496,1.0,4.34520292282104,19.5245800018311,1.26491105556488,5.0,15.1628198623657,3.97697925567627,3.13783168792725,11.4498138427734,8.76601886749268,1081.09997558594,2.4225537776947,11.3352613449097,0.0,46.6746520996094,1.64914071559906,7.78815793991089,0.0,35.5846214294434,0.843711912631989,0.941136837005615,6.19296550750732,55.6983947753906,5.5895562171936,59.3024444580078,0.5,4.26201963424683,1.16746771335602,23.0400009155273,2.69234395027161,0.0,0.0,0.0134987309575081,78.2380828857422,9.27392292022705,1.0,0.0,0.857136726379395,0.169986292719841,0.0,,-0.430049121379852,3.19125032424927,5.48960304260254,2.0,-0.0663617625832558,0.0,5.0,2.0,0.26993465423584,4.05879878997803,1735.22204589844,0.822137475013733,4.0,-0.124661579728127,1.0,0.0,0.0,2032.34765625,0.0,2895.697265625,0.0,0.0,1278.0,3412.11279296875,0.0453609228134155,5.19197750091553,0.0,3591.3857421875,0.133322894573212,8.1011791229248,2.0,0.0,15.4648294448853,0.0,13.5869464874268,315.0,0.0,0.0,0.16666667163372,9.48825645446777,2.0,0.0139754246920347,1.84358870983124,2.0,0.0,7.01187181472778
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.251976311206818,6.42127370834351,0.0,5.8567099571228,9.46410179138184,0.0,0.0,9.1254653930664,9.34938430786133,3.38137316703796,5.46410179138184,0.0,192.059997558594,1.95223665237427,5.154700756073,0.0,58.2765197753906,0.998824298381805,4.97606754302979,0.0,23.7104244232178,0.532800793647766,0.28571429848671,2.87293410301208,41.4208488464355,1.65868926048279,90.6973724365234,0.200000002980232,0.829344630241394,1.30930733680725,10.0833330154419,0.222222223877907,0.0,0.0,0.0,69.986946105957,3.3950617313385,0.25,0.0,0.298728197813034,0.857142865657806,0.0,0.0,3.46944695195361e-18,1.15470051765442,1.5625,0.0,-0.149364098906517,0.0,0.0,0.0,-0.0746820494532585,0.0,1161.49096679688,0.666666686534882,0.0,-3.46944695195361e-18,6.0,0.0,6.0,1349.00231933594,0.0,1878.3134765625,0.0,0.0,174.0,1810.26770019531,0.0370370373129845,3.64273452758789,0.0,871.111022949219,0.222222223877907,4.97606754302979,0.0,0.0,10.2674617767334,0.0,7.01965713500977,102.0,0.0,0.0,0.0,5.92792224884033,0.0,0.0370370373129845,4.48108768463135,0.0,0.0,5.69027423858643
-InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,0.0,0.375352025032043,3.3968391418457,5.0,6.12692928314209,16.3969764709473,1.59977662563324,2.0,6.71446418762207,3.8081693649292,4.58054256439209,11.0585508346558,2.43554353713989,1610.06005859375,3.05255317687988,10.0502815246582,0.0,39.1094207763672,1.60999727249146,8.33642578125,0.0,31.7864189147949,0.697896659374237,1.00985050201416,7.12530994415283,49.5980377197266,5.19036340713501,48.5722770690918,0.461538463830948,3.22558522224426,0.988576531410217,17.8111991882324,2.25192809104919,1.0,0.0,0.0,46.444953918457,7.92000007629395,0.857142865657806,0.0,0.37355563044548,0.241781085729599,0.0,,-0.308638036251068,1.5705144405365,4.15879011154175,0.0,0.294597148895264,8.24514579772949,0.0,5.0,-0.258606433868408,14.9977378845215,1824.99157714844,0.367893666028976,1.0,0.110896676778793,8.0,0.0,1.0,2147.73315429688,4.0,3001.85205078125,0.078567422926426,1.0,1238.0,2868.939453125,0.433252096176147,3.59075164794922,0.0,2497.15112304688,0.63140082359314,6.22367143630981,2.0,0.0,14.6855134963989,1.0,8.03916931152344,478.0,0.0,0.0912870913743973,0.25,9.33859729766846,1.0,0.349681824445724,2.31317949295044,1.0,0.0,7.71669626235962
-InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,0.111111111938953,0.0,0.223265647888184,1.0,1.00571620464325,10.9746913909912,1.03394627571106,0.0,1.65096366405487,0.162394344806671,0.526973247528076,6.65059566497803,1.38959658145905,347.070007324219,0.200148522853851,5.06383609771729,0.0,17.7633590698242,0.0807488411664963,3.54420948028564,0.0,15.5468530654907,0.589257001876831,0.0330535732209682,2.69957900047302,18.6816806793213,1.28518486022949,19.9307346343994,0.444444447755814,0.6305792927742,0.150623053312302,14.0,0.294512152671814,2.0,0.0,0.0,21.285530090332,8.31999969482422,0.800000011920929,0.965489387512207,0.561537504196167,0.0111803403124213,0.0,110.559997558594,-0.271026283502579,0.6910440325737,6.1875,1.0,0.0140708051621914,0.16666667163372,0.0,1.0,-0.213020637631416,2.2941734790802,519.741088867188,0.117851130664349,2.0,0.333767771720886,0.0,0.0,0.0,538.535583496094,0.0,616.236511230469,0.0,0.0,344.0,608.035522460938,0.0,1.40924251079559,1.0,541.029602050781,0.0,2.08358860015869,3.0,0.0,7.7986364364624,3.0,2.03531241416931,174.0,0.0,0.0,0.25,3.67940449714661,0.0,0.0,0.224165916442871,0.0,0.40824830532074,1.9440233707428
-InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,0.5,0.0526229776442051,2.15356278419495,0.0,3.17798519134521,12.4662551879883,4.61880207061768,4.0,1.53261888027191,2.17992687225342,1.92286026477814,7.99803733825684,2.52982211112976,884.02001953125,1.19927704334259,7.73495864868164,0.0,18.5489387512207,0.683928191661835,6.1361083984375,0.0,18.6641845703125,0.74764883518219,0.29303315281868,4.3415265083313,27.3283672332764,3.3709614276886,27.3283672332764,0.5,2.40543627738953,1.06573784351349,13.4320983886719,1.08662402629852,2.0,0.0,0.125,20.6641845703125,5.32544374465942,1.0,0.0,0.112190566956997,0.333333343267441,0.0,40.4599990844727,-0.0363869480788708,1.77670896053314,3.0625,0.0,-0.0228597111999989,8.69190216064453,0.0,10.0,0.000379105564206839,12.3619976043701,1127.13549804688,0.622008442878723,2.0,0.0169616639614105,0.0,0.0,0.0,1306.22314453125,8.0,1830.11389160156,0.0,0.0,516.0,1779.255859375,0.16666667163372,3.72806739807129,0.0,1324.34594726562,0.25,4.81010866165161,0.0,0.0,10.0132293701172,0.0,5.96599149703979,262.0,0.0,0.0,0.100000001490116,5.58994817733765,0.0,0.0555555559694767,1.93594992160797,0.0,0.0,4.71874809265137
-InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,1.19055080413818,0.0365953594446182,0.84347414970398,0.0,1.75650143623352,11.4222850799561,0.0,0.0,3.39504766464233,0.767728567123413,1.32265496253967,6.96923446655273,5.71476173400879,879.059997558594,0.715730845928192,6.80342769622803,0.0,24.5126934051514,0.528456151485443,3.74754691123962,0.0,18.6135902404785,0.969208717346191,0.155965015292168,3.61638426780701,28.0692024230957,2.24336266517639,22.7315120697021,0.5,1.91054344177246,0.791864573955536,13.0666666030884,0.716638624668121,0.0,0.0,0.0,27.7362632751465,5.91499996185303,1.0,4.0612621307373,0.357147037982941,0.0,0.0,,-0.330898225307465,1.51341998577118,5.03999996185303,0.0,0.350153028964996,0.0,0.0,0.0,-0.387172669172287,0.0,905.2041015625,0.0,4.0,0.27184471487999,2.0,0.0,1.0,991.804870605469,0.0,1260.39147949219,0.0,0.0,386.0,1138.63293457031,0.0680413842201233,1.51184463500977,0.0,1047.705078125,0.164266422390938,2.84965133666992,2.0,0.0,10.2603712081909,2.0,3.07304763793945,181.0,3.0,0.0,0.0,5.5050163269043,0.0,0.0180421955883503,0.606863439083099,0.0,0.0,4.35557508468628
-InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.5,0.958907663822174,3.18116474151611,0.0,5.32317113876343,20.3111896514893,2.62408518791199,3.0,7.59643507003784,4.53275346755981,3.59800577163696,13.3237352371216,3.7276782989502,1645.06005859375,2.79886937141418,12.496955871582,0.0,117.199577331543,1.34226477146149,9.39123249053955,0.0,43.1319961547852,0.9461207985878,0.571451723575592,7.76993560791016,98.1608352661133,6.08528327941895,54.6780128479004,0.466666668653488,3.56999564170837,2.54304909706116,22.6800003051758,2.44967555999756,0.0,0.0,0.16666667163372,67.4264526367188,9.87128162384033,0.875,0.0,0.536445260047913,0.213089123368263,0.200000002980232,59.3199996948242,-0.258158951997757,2.51029205322266,5.79561042785645,2.0,-0.00556599581614137,12.9015808105469,0.0,12.0,0.081038810312748,18.8104515075684,1971.08813476562,0.365450888872147,2.0,-0.149652361869812,1.0,0.0,0.0,2281.1796875,9.0,2876.61352539062,0.496193736791611,0.0,2244.0,2757.84741210938,1.11689782142639,4.28947687149048,2.0,2702.3046875,1.35620033740997,6.53918361663818,2.0,0.0,18.6054344177246,0.0,8.57184410095215,680.0,0.0,0.407229274511337,0.0,10.3705348968506,0.0,0.660349726676941,2.83225297927856,1.0,0.534522473812103,9.9875831604004
-InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,0.16666667163372,0.0436439104378223,1.8911052942276,4.0,3.28121733665466,18.6543369293213,3.34162521362305,5.0,6.08364343643188,2.38339185714722,2.40479063987732,11.0559663772583,1.8851683139801,1129.10998535156,1.59360158443451,10.7113561630249,0.0,33.0439605712891,0.937587320804596,7.30847120285034,0.0,28.9563312530518,0.832275927066803,0.425868809223175,6.41428518295288,45.7906455993652,4.95415544509888,50.0554466247559,0.444444447755814,4.00521850585938,0.641170024871826,22.0416660308838,2.03678464889526,0.0,0.0,0.0134987309575081,63.384033203125,9.08734703063965,0.800000011920929,0.0,0.491315126419067,0.14286008477211,0.0,97.5400009155273,-0.188489630818367,2.86796498298645,5.25,0.0,0.0322883389890194,3.58146524429321,3.0,5.0,-0.0117731476202607,7.89949941635132,1269.35473632812,0.87089216709137,5.0,0.0456072092056274,2.0,2.0,0.0,1493.89025878906,1.0,2124.94848632812,0.0,1.0,1180.0,2477.98974609375,0.0453609228134155,4.8773980140686,0.0,2483.81689453125,0.146608799695969,8.20627689361572,0.0,1.0,13.0916547775269,0.0,12.307671546936,322.0,0.0,0.0,1.44224953651428,7.13075828552246,0.0,0.0180421955883503,1.29876804351807,4.0,0.0,5.05316877365112
-InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,0.25,0.149904772639275,4.91610479354858,1.0,8.28730201721191,14.0436058044434,1.369793176651,2.0,4.24264049530029,3.25735235214233,4.34345674514771,9.02098560333252,1.23442685604095,682.080017089844,2.91153860092163,8.05069637298584,1.0,40.3637847900391,2.15002489089966,7.36457443237305,0.0,40.1371078491211,0.755034685134888,1.42089140415192,5.25214529037476,55.0812911987305,3.74999094009399,49.0133743286133,0.444444447755814,2.60920023918152,2.5055718421936,15.3900003433228,1.76668429374695,0.0,1.0,0.335410207509995,40.2656517028809,6.18549346923828,0.800000011920929,0.0,0.626493692398071,0.079460509121418,0.5,,-0.464217036962509,1.71992516517639,3.02958583831787,2.0,0.44041919708252,4.28426074981689,0.0,4.0,-0.508147478103638,8.50282955169678,1300.15625,0.36982524394989,0.0,0.384630620479584,0.0,0.0,0.0,1524.54992675781,4.0,2135.51782226562,0.0641500279307365,1.0,701.0,2038.60131835938,0.347716152667999,4.3177433013916,2.0,1513.23364257812,0.624990701675415,6.15716695785522,2.0,0.0,12.8878450393677,0.0,6.82261848449707,283.0,0.0,0.0279508493840694,0.25,9.56334209442139,1.0,0.102638646960258,4.90544033050537,2.0,0.666666686534882,10.1479082107544
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.0,0.0284601077437401,0.155508920550346,0.0,0.893088161945343,5.98312759399414,0.0,2.0,0.333333343267441,0.163530826568604,0.474321842193604,3.78769373893738,0.0,169.020004272461,0.308288514614105,3.3650438785553,0.0,9.13445663452148,0.0569202154874802,2.30453038215637,0.0,8.49827766418457,0.675069749355316,0.0,1.4267463684082,10.9965543746948,1.30473780632019,7.99655437469482,0.400000005960464,0.333333343267441,0.17076064646244,6.125,0.0,1.0,0.0,0.0,2.49827718734741,2.51999998092651,0.666666686534882,0.0,0.0707517489790916,0.0,0.0,46.25,-0.0212392676621675,0.577350258827209,1.79999995231628,0.0,-0.00484593026340008,3.30192732810974,0.0,6.0,-0.00194008101243526,5.65685415267944,339.597503662109,0.0,0.0,-0.026567917317152,0.0,0.0,0.0,360.166748046875,4.0,425.971496582031,0.0,0.0,62.0,281.844970703125,0.0833333358168602,0.81649661064148,0.0,71.7566528320312,0.16666667163372,0.760079681873322,0.0,1.0,4.33396482467651,0.0,1.13807117938995,58.0,0.0,0.0,0.0,2.33364915847778,0.0,0.0277777779847383,0.197177410125732,0.0,0.0,1.5915322303772
-InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,0.0,0.294904977083206,2.3014349937439,2.0,3.47922301292419,12.4138488769531,1.0628536939621,3.0,4.42733764648438,2.72827172279358,2.80981612205505,8.13022899627686,0.90000730752945,512.059997558594,1.77165150642395,7.25200748443604,0.0,33.5239028930664,1.07084047794342,5.79161071777344,0.0,25.1182308197021,0.404796004295349,0.577621519565582,5.0944881439209,39.7356758117676,3.79892492294312,39.1227722167969,0.444444447755814,2.49990367889404,0.646127700805664,13.4320983886719,1.55003225803375,0.0,0.0,0.0,42.0643920898438,5.76000022888184,0.800000011920929,0.0,0.512093722820282,0.135417431592941,0.0,,-0.327829599380493,1.17394018173218,2.87970614433289,1.0,0.0792026743292809,2.9685697555542,0.0,6.0,0.179964393377304,8.82600879669189,1234.04528808594,0.275708943605423,3.0,-0.339133769273758,0.0,0.0,1.0,1460.82434082031,3.0,2070.79956054688,0.078567422926426,1.0,507.0,1913.92236328125,0.303080826997757,2.61252236366272,1.0,1506.08862304688,0.564138054847717,4.58618640899658,2.0,0.0,10.6768608093262,0.0,6.51299381256104,246.0,0.0,0.0684653222560883,0.200000002980232,6.26085758209229,1.0,0.174180537462234,1.37785613536835,2.0,0.63245552778244,4.74610614776611
-InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,0.516459047794342,0.0876165553927422,1.79791593551636,3.0,3.13614439964294,14.6983060836792,4.06585550308228,3.0,4.25141477584839,2.12799715995789,2.27128291130066,9.55774974822998,4.62200880050659,1141.06005859375,1.29280471801758,8.37817287445068,0.0,23.8178520202637,0.69880086183548,6.900803565979,0.0,24.0172805786133,0.668045341968536,0.323824316263199,5.9467568397522,33.7606239318848,4.19391441345215,36.3140907287598,0.5,2.66791248321533,0.567105054855347,16.3718814849854,1.5664256811142,0.0,0.0,0.0,38.8714981079102,7.31985712051392,1.0,0.0,0.697533071041107,0.120946258306503,0.16666667163372,,-0.454382598400116,1.30111408233643,3.62130188941956,1.0,-0.00527224410325289,4.15956974029541,0.0,4.0,0.303887844085693,9.96413612365723,1229.58532714844,0.414325267076492,5.0,-0.180739358067513,0.0,0.0,0.0,1441.04516601562,3.0,2020.59594726562,0.117851130664349,2.0,735.0,2108.85620117188,0.253933906555176,3.23993349075317,2.0,2047.97839355469,0.321975260972977,5.73395729064941,2.0,0.0,11.8807916641235,0.0,8.35338401794434,256.0,0.0,0.0456435456871986,0.200000002980232,6.38258934020996,0.0,0.0631025731563568,1.17084240913391,2.0,1.09204828739166,4.6164813041687
-InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,0.0,0.198461979627609,2.76627659797668,5.0,4.62678146362305,14.0436058044434,2.11710906028748,4.0,4.83240985870361,2.79258990287781,2.782062292099,8.93817615509033,1.13216090202332,1027.05004882812,1.86355423927307,8.3843879699707,0.0,36.3344345092773,0.898856818675995,7.30508995056152,0.0,24.9000301361084,0.891249120235443,0.389593929052353,4.87365961074829,38.8552474975586,3.66019463539124,54.7174377441406,0.5,2.21019387245178,1.19112622737885,15.3900003433228,1.25035417079926,2.0,0.0,0.125,35.388484954834,6.18549346923828,1.0,0.0,0.254031389951706,0.249260321259499,0.0,52.8199996948242,-0.0880661234259605,1.79397916793823,3.36596059799194,1.0,-0.0435420349240303,6.93297576904297,0.0,6.0,-0.00631338218227029,8.69058513641357,1358.80993652344,0.734156131744385,1.0,-0.0152223883196712,5.0,0.0,2.0,1571.0166015625,2.0,2178.38159179688,0.0,0.0,706.0,2131.93432617188,0.143943905830383,4.62356662750244,0.0,1527.48059082031,0.345369756221771,5.86200761795044,1.0,0.0,12.2996616363525,1.0,7.35163402557373,306.0,0.0,0.0,0.142857149243355,7.14611101150513,0.0,0.109221681952477,2.42541885375977,0.0,0.0,6.04443788528442
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.333333343267441,0.0588708110153675,0.549603521823883,0.0,1.49049186706543,6.85337114334106,2.18224716186523,3.0,1.65096366405487,0.577073276042938,0.725598752498627,4.19837713241577,3.14734530448914,289.010009765625,0.430706411600113,3.87279200553894,0.0,9.77446937561035,0.136375516653061,2.86036610603333,0.0,9.33209228515625,0.678546965122223,0.0240562614053488,1.81676292419434,12.6641836166382,1.33160018920898,10.6641836166382,0.400000005960464,0.504473328590393,0.363210737705231,7.11111116409302,0.0680413842201233,1.0,0.0,0.0,4.66418409347534,2.72222232818604,0.666666686534882,0.0,0.0577729977667332,0.0833333358168602,0.0,20.2299995422363,-0.0197718162089586,0.760079681873322,1.70414197444916,0.0,-0.0144942896440625,1.65096366405487,0.0,4.0,0.00738464342430234,5.85380077362061,441.837127685547,0.16666667163372,2.0,0.00387056428007782,0.0,0.0,0.0,477.986541748047,3.0,601.582214355469,0.0,0.0,84.0,459.842041015625,0.0680413842201233,1.47827804088593,0.0,155.813430786133,0.20412415266037,1.55802857875824,0.0,0.0,5.67926454544067,0.0,2.07593297958374,67.0,0.0,0.0,0.0,2.96164059638977,0.0,0.0240562614053488,0.69114488363266,0.0,0.0,2.26856184005737
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0,0.114339932799339,1.06333565711975,0.0,2.660893201828,11.1209554672241,0.0,2.0,5.5365195274353,1.33825814723969,1.85645461082458,7.72034692764282,0.0,601.030029296875,1.37801265716553,7.34817171096802,0.0,17.079963684082,0.744451701641083,6.01508140563965,0.0,18.6647415161133,0.991029262542725,0.430994957685471,5.09853601455688,27.3294811248779,4.59668731689453,26.4956665039062,0.5,3.14484739303589,0.488216191530228,11.1111106872559,2.18630528450012,0.0,0.0,0.0,19.3847179412842,4.34911251068115,1.0,0.0,0.107339143753052,0.0430331490933895,0.0,,-0.0393045656383038,1.24401688575745,2.20415234565735,0.0,-0.0116993337869644,6.71303987503052,0.0,11.0,-0.0403198376297951,16.7830562591553,1091.0234375,0.16666667163372,0.0,0.0541238822042942,0.0,0.0,0.0,1292.1923828125,7.0,1841.34167480469,0.0,0.0,413.0,1757.20092773438,0.191638320684433,2.49744319915771,0.0,1222.07946777344,0.485667705535889,3.83049893379211,0.0,2.0,8.64336585998535,0.0,5.9078803062439,226.0,0.0,0.0,0.0,5.07798194885254,0.0,0.0642499551177025,0.835825800895691,0.0,0.0,3.89264726638794
-InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.333333343267441,0.0684433579444885,0.640596330165863,0.0,2.18402051925659,10.5520420074463,1.34275674819946,2.0,0.965489387512207,0.700585782527924,1.08266484737396,6.63022899627686,1.3811993598938,443.049987792969,0.794103801250458,5.72441577911377,0.0,59.5270042419434,0.357253581285477,4.45590209960938,0.0,21.5350666046143,0.90640914440155,0.145927682518959,2.72527766227722,31.9350109100342,2.07069683074951,30.9622116088867,0.444444447755814,1.09986639022827,0.547590792179108,12.0714282989502,0.664820194244385,0.0,0.0,0.0,19.6457843780518,5.77777767181396,0.800000011920929,0.0,0.343046694993973,0.0186339002102613,0.0,41.5699996948242,-0.201913923025131,0.964203774929047,3.96000003814697,0.0,-0.0171118266880512,3.30192732810974,0.0,6.0,0.130103036761284,6.29469060897827,791.780578613281,0.16666667163372,0.0,-0.0985023230314255,0.0,0.0,0.0,858.254577636719,4.0,1060.73010253906,0.0,1.0,333.0,924.940490722656,0.0833333358168602,1.99129748344421,1.0,635.042114257812,0.142258897423744,2.0913462638855,1.0,0.0,9.53707218170166,0.0,2.50172114372253,189.0,1.0,0.0,0.0,4.76911449432373,0.0,0.0277777779847383,0.777153849601746,1.0,0.333333343267441,3.53276348114014
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.57235711812973,0.0546201802790165,0.732688903808594,1.0,1.58915197849274,9.13782787322998,0.94494080543518,0.0,2.38110160827637,0.645101487636566,1.2160941362381,5.57538747787476,4.44007921218872,544.039978027344,0.584344267845154,5.41302490234375,0.0,15.0978765487671,0.368961304426193,3.0808801651001,0.0,14.3246440887451,0.773905038833618,0.0523368380963802,2.97274971008301,20.9801425933838,1.64266431331635,14.9925518035889,0.5,1.33633148670197,0.414266437292099,10.0833330154419,0.291257828474045,0.0,0.0,0.0,15.2093982696533,4.296875,1.0,0.0,0.582213878631592,0.0,1.19055080413818,44.7599983215332,-0.398548871278763,1.18972265720367,3.515625,1.0,0.249255999922752,0.0,0.0,0.0,-0.252439826726913,2.30940103530884,479.616424560547,0.0,5.0,0.194190248847008,2.0,0.0,0.0,520.124084472656,0.0,660.572082519531,0.0,0.0,202.0,558.152465820312,0.0680413842201233,1.25592231750488,3.0,429.277130126953,0.184195280075073,2.40841889381409,1.0,0.0,7.57215070724487,0.0,2.43677186965942,114.0,0.0,0.0,0.0,4.05795669555664,0.0,0.0226804614067078,0.464261829853058,1.0,0.825481832027435,2.92510581016541
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.5,0.25,2.06066012382507,5.0,2.91421365737915,6.0355339050293,3.70107173919678,0.0,0.0,1.70710682868958,2.06066012382507,3.70710682868958,0.0,520.010009765625,1.45710682868958,3.72487378120422,0.0,8.35998821258545,0.5,2.20710682868958,0.0,8.66474056243896,0.50501811504364,0.0,1.50888347625732,11.3323707580566,1.03033006191254,7.16618537902832,0.25,0.353553384542465,1.70710682868958,6.125,0.0,0.0,0.0,0.353553384542465,2.0,2.08264470100403,0.333333343267441,0.0,0.113983675837517,0.0,0.0,,-0.0817670300602913,1.20710682868958,1.79999995231628,0.0,0.0183147843927145,6.08364343643188,0.0,0.0,0.00603675283491611,0.0,441.117126464844,0.0,2.0,0.000423653342295438,3.0,0.0,0.0,472.808380126953,0.0,598.176391601562,0.0,0.0,59.0,362.544189453125,0.0883883461356163,1.20710682868958,0.0,89.37109375,0.176776692271233,1.45710682868958,0.0,0.0,6.24264049530029,0.0,1.20710682868958,52.0,0.0,0.0,0.0,4.41421365737915,0.0,0.125,1.70710682868958,0.0,0.0,4.8284273147583
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,0.0,0.0,1.71428573131561,5.154700756073,0.0,0.0,1.0,0.0,0.0,2.64273452758789,0.0,19.0400009155273,0.0,2.48803377151489,0.0,36.8510131835938,0.0,1.33333337306976,0.0,12.8069496154785,0.592591524124146,0.0,0.0,29.2324562072754,0.0,34.8510131835938,0.333333343267441,0.0,0.857142865657806,6.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,0.5,0.0,0.20918470621109,0.551020383834839,0.0,0.0,-0.0697282329201698,0.666666686534882,3.0,0.0,-0.104592353105545,0.0,0.0,0.0,0.0697282329201698,0.0,362.415679931641,0.333333343267441,2.0,0.0,0.0,0.0,4.0,350.808044433594,0.0,342.378082275391,0.0,0.0,29.0,172.777877807617,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,5.69027423858643,0.0,0.0,24.0,0.0,0.0,0.0,2.95194792747498,0.0,0.0,1.94381725788116,0.0,0.0,2.99647283554077
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.598408460617065,0.0,0.195091232657433,0.0,1.40790450572968,7.98312759399414,0.0,0.0,0.333333343267441,0.135339453816414,0.294998288154602,4.70190715789795,2.21041893959045,271.049987792969,0.167138949036598,3.60419034957886,0.0,18.3966674804688,0.0954124182462692,2.54611206054688,0.0,14.0557765960693,0.908526837825775,0.025000000372529,0.977283895015717,16.3291130065918,0.721404492855072,13.6323146820068,0.428571432828903,0.402368932962418,0.314686119556427,10.0,0.0833333358168602,1.0,0.0,0.0,8.66633987426758,5.76000022888184,0.75,0.333333343267441,0.279083609580994,0.0,0.0,79.4800033569336,-0.215917870402336,0.577350258827209,5.53086423873901,1.0,0.0902719870209694,0.0,0.0,0.0,0.0347242802381516,0.0,450.91650390625,0.0,1.0,-0.0830821320414543,0.0,0.0,0.0,435.928314208984,0.0,451.004272460938,0.0,0.0,141.0,377.007293701172,0.0,0.98559856414795,1.0,265.070159912109,0.0,0.643950521945953,2.0,0.0,6.97463417053223,2.0,0.638071179389954,96.0,0.0,0.0,0.0,3.84184956550598,1.0,0.0,0.444746911525726,0.0,0.5,2.41096806526184
-InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,1.5,0.0746473297476768,1.86849462985992,2.0,3.476322889328,14.7507123947144,2.93766689300537,2.0,2.10257887840271,2.107017993927,2.07447123527527,9.3760290145874,3.04879641532898,1469.06005859375,1.34212267398834,9.22469139099121,0.0,30.3416557312012,0.743900299072266,6.75450992584229,0.0,25.1389274597168,0.74714469909668,0.38742607831955,4.782310962677,37.5021171569824,3.61370658874512,35.7742614746094,0.444444447755814,2.35476040840149,1.84972977638245,16.3718814849854,1.45804238319397,1.0,0.0,0.288675129413605,32.7127952575684,6.84000015258789,0.800000011920929,0.5,0.418490797281265,0.258731633424759,0.0,60.1699981689453,-0.232851639389992,2.32824087142944,4.4963264465332,0.0,-0.0349109284579754,4.35397911071777,0.0,6.0,0.091221734881401,8.45763683319092,1296.13427734375,0.636082768440247,4.0,-0.0585300773382187,1.0,0.0,1.0,1479.79638671875,4.0,2016.54553222656,0.144337564706802,1.0,802.0,1840.57885742188,0.16666667163372,3.81979632377625,1.0,1753.09838867188,0.249296993017197,4.62952470779419,0.0,0.0,12.814884185791,0.0,6.47435474395752,305.0,2.0,0.0559016987681389,0.0,7.06704139709473,0.0,0.0600526407361031,1.87243902683258,0.0,0.333333343267441,6.42242479324341
-InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.5,0.635506510734558,2.63956999778748,0.0,5.04648208618164,20.3111896514893,2.62408518791199,3.0,7.59643507003784,3.07159948348999,3.29991459846497,13.3237352371216,3.7276782989502,1645.06005859375,2.28256034851074,12.496955871582,0.0,46.1089019775391,1.07736527919769,9.39123249053955,0.0,35.7301216125488,0.748913764953613,0.520017266273499,7.76993560791016,55.2136192321777,6.08528327941895,47.2761383056641,0.466666668653488,3.56999564170837,1.80074167251587,22.6800003051758,2.44967555999756,0.0,0.0,0.16666667163372,52.6226997375488,9.87128162384033,0.875,0.0,0.558789670467377,0.213089123368263,0.200000002980232,59.3199996948242,-0.271676242351532,2.51029205322266,5.79561042785645,2.0,-0.000114276852400508,12.9015808105469,0.0,12.0,0.0854881331324577,18.8104515075684,1811.08508300781,0.365450888872147,2.0,-0.148586750030518,1.0,0.0,2.0,2114.01782226562,9.0,2695.203125,0.496193736791611,0.0,2244.0,2598.23974609375,1.11689782142639,4.28947687149048,2.0,2520.44677734375,1.35620033740997,6.53918361663818,2.0,0.0,16.9452991485596,0.0,8.57184410095215,680.0,0.0,0.407229274511337,0.0,9.54046726226807,0.0,0.580476403236389,2.40368151664734,1.0,0.534522473812103,8.22262954711914
-InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,0.25,0.0595027692615986,4.57761096954346,1.0,8.13727188110352,13.8804693222046,1.31000518798828,2.0,2.38110160827637,2.79526042938232,4.12775993347168,9.09346580505371,0.863054394721985,814.090026855469,2.71691417694092,7.96138000488281,,40.3092918395996,1.82020795345306,7.12082433700562,,40.5249900817871,0.766881823539734,1.13288271427155,4.87221908569336,54.220458984375,3.68945693969727,48.3471717834473,0.5,2.57483100891113,2.45992827415466,15.3900003433228,1.72535836696625,0.0,,0.335410207509995,37.1948661804199,6.63520431518555,1.0,1.0,0.504751443862915,0.0501469224691391,0.5,130.029998779297,-0.357576221227646,1.58864283561707,3.55555558204651,1.0,0.293909937143326,4.11402320861816,0.0,5.0,-0.354140281677246,6.5518536567688,1307.13879394531,0.242833852767944,0.0,0.258502542972565,0.0,0.0,,1506.0458984375,4.0,2035.63879394531,0.0,1.0,728.0,2011.57348632812,0.138888895511627,3.80316400527954,2.0,1496.37646484375,0.280444771051407,4.96548461914062,1.0,0.0,12.9795970916748,0.0,5.25096607208252,306.0,2.0,0.0,0.0,9.6092185974121,,0.0417532026767731,4.74324178695679,1.0,0.333333343267441,10.0795593261719
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,1.95206499099731,0.0,1.32603025436401,3.0,2.49090623855591,11.13782787323,4.31086349487305,0.0,0.908560276031494,1.81865477561951,1.89851129055023,6.46843290328979,4.93842363357544,1114.03002929688,1.3264023065567,5.78513669967651,0.0,21.2622108459473,0.772484064102173,3.09706258773804,0.0,17.1702175140381,0.725658714771271,0.31622776389122,2.46288251876831,23.2254848480225,1.68591642379761,20.1667728424072,0.428571432828903,0.793148458003998,1.04010343551636,14.0,0.272165536880493,0.0,0.0,0.0,21.5020313262939,7.3125,0.75,0.0,0.208113744854927,0.0559016987681389,0.0,45.6100006103516,-0.177168428897858,1.21886551380157,7.03999996185303,0.0,0.144861578941345,0.94494080543518,0.0,0.0,-0.0708579793572426,3.91332173347473,906.892700195312,0.117851130664349,8.0,-0.00427625421434641,0.0,0.0,0.0,948.465698242188,0.0,1109.357421875,0.0,1.0,326.0,1069.05310058594,0.0,1.44837236404419,0.0,1058.50415039062,0.0,2.0526397228241,1.0,0.0,10.8562278747559,0.0,2.8844633102417,142.0,0.0,0.0,0.0,6.37158870697021,1.0,0.0,0.913992822170258,1.0,0.0,5.60686302185059
-InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,0.650697648525238,0.107379287481308,2.67664432525635,3.0,4.59855556488037,19.6459007263184,1.71158242225647,5.0,15.1628198623657,3.63026452064514,3.59945678710938,12.0736045837402,6.76752805709839,1286.09997558594,2.37747883796692,11.9942655563354,0.0,41.9068870544434,1.67750775814056,8.43130302429199,0.0,34.9095115661621,0.743846356868744,1.01265168190002,7.12264728546143,56.8059005737305,6.00067853927612,55.9631538391113,0.5,4.83287715911865,1.09606504440308,22.2908096313477,3.38229084014893,0.0,0.0,0.0134987309575081,73.9738082885742,9.0,1.0,0.25,0.971291303634644,0.152135610580444,0.0,,-0.551568448543549,3.12221479415894,5.09342575073242,2.0,-0.0241425950080156,1.02598559856415,5.0,2.0,0.236136689782143,7.61990022659302,1711.43823242188,0.799125611782074,6.0,-0.121181078255177,1.0,0.0,0.0,2057.220703125,0.0,2993.30590820312,0.144337564706802,0.0,1409.0,3255.21704101562,0.128694251179695,5.07971811294556,1.0,3564.81762695312,0.229547947645187,8.1603889465332,2.0,0.0,15.1015119552612,1.0,13.446964263916,346.0,0.0,0.136930644512177,0.0,8.74050235748291,1.0,0.0824407413601875,1.70890617370605,1.0,0.5,7.08116912841797
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.0,0.0322748608887196,0.532125055789948,0.0,1.51975381374359,11.5854215621948,0.0,3.0,1.5,0.580078661441803,0.89577466249466,6.9135913848877,0.0,114.089996337891,0.58013653755188,6.71939659118652,0.0,20.7267780303955,0.238571837544441,4.6449236869812,0.0,18.8193511962891,0.491890698671341,0.0935294553637505,3.08827424049377,26.3130702972412,2.83909130096436,25.9822158813477,0.333333343267441,1.94140303134918,0.335410207509995,13.0666666030884,0.856304705142975,0.0,0.0,0.0,23.5636234283447,5.36507940292358,0.5,0.0,0.178043529391289,0.0372678004205227,0.0,102.419998168945,0.0247188322246075,1.5,3.5,0.0,0.0253361593931913,1.5,0.0,6.0,-0.00217214855365455,6.2402515411377,534.051452636719,0.5,0.0,-0.204676657915115,0.0,3.0,0.0,616.97412109375,3.0,825.737976074219,0.0,0.0,354.0,776.669311523438,0.0680413842201233,2.99156379699707,0.0,573.351501464844,0.117851130664349,2.87944531440735,0.0,0.0,7.02318143844604,0.0,4.55764055252075,147.0,0.0,0.0,3.1143274307251,3.49831628799438,0.0,0.0240562614053488,0.535280406475067,6.0,0.0,2.47893881797791
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.25,0.0,0.386088639497757,0.0,1.21125984191895,8.90577697753906,0.5,0.0,0.0,0.272350877523422,0.517270445823669,5.03782272338867,0.400000005960464,179.070007324219,0.284269422292709,4.45028877258301,0.0,35.1737976074219,0.146458253264427,3.03234791755676,0.0,24.6407566070557,0.729863286018372,0.0,1.24069023132324,34.3316535949707,0.901047587394714,22.4316387176514,0.5,0.40824830532074,0.553819298744202,11.0,0.0,0.0,1.0,0.0186432246118784,22.2203903198242,4.79289960861206,1.0,0.0,0.62253075838089,0.0,1.5,54.5699996948242,-0.606948912143707,1.33502495288849,4.44444465637207,2.0,0.545852959156036,0.0,0.0,0.0,-0.253500878810883,1.0,341.682891845703,0.0,0.0,-0.153742998838425,0.0,0.0,2.0,340.519897460938,0.0,375.244720458984,0.0,0.0,168.0,310.168304443359,0.0,2.12078189849854,3.0,243.106704711914,0.0,1.92951393127441,1.0,0.0,7.6492862701416,0.0,1.3216780424118,94.0,0.0,0.0,0.0,3.57076072692871,0.0,0.0,0.504617691040039,1.0,1.5,2.79270768165588
-InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,0.5,0.12972991168499,1.90088188648224,0.0,5.05960083007812,25.692024230957,3.41147565841675,4.0,2.6993362903595,1.75991356372833,2.97998738288879,16.3164291381836,1.35937869548798,2174.10009765625,2.0638587474823,16.8730144500732,0.0,45.4522171020508,1.10510015487671,11.5512113571167,0.0,41.8478088378906,0.815323829650879,0.522680282592773,8.2292594909668,68.5800476074219,6.67625570297241,59.6956214904785,0.5,4.8347601890564,1.96494150161743,29.5544185638428,2.99500036239624,0.0,0.0,0.276997476816177,48.4770889282227,12.69753074646,1.0,2.94168281555176,0.735583603382111,0.0714285746216774,0.0,,-0.513915777206421,5.04432916641235,10.0017232894897,2.0,0.177283003926277,18.7284889221191,6.0,13.0,0.0135939018800855,20.1678562164307,2024.63159179688,0.866025388240814,4.0,-0.0489122979342937,0.0,0.0,0.0,2300.72583007812,8.0,3067.30712890625,0.0,0.0,4426.0,2934.60424804688,0.238835453987122,6.66292095184326,0.0,2450.2490234375,0.396553069353104,7.65622472763062,2.0,0.0,19.0046310424805,3.0,8.3704481124878,923.0,1.0,0.0,0.0,10.6457033157349,0.0,0.0835064053535461,1.99808990955353,0.0,0.0,8.73727607727051
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,0.0,0.0,0.0,38.8800010681152,2.30940103530884,0.0,0.0,0.0,0.0,0.0,2.0,0.0,24.0400009155273,0.0,2.30940103530884,0.0,26.601655960083,0.0,1.33333337306976,0.0,39.9024810791016,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.960000038147,1.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,,0.0,0.444444447755814,0.015625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.36656332015991,0.0,0.0,12.0,0.0,0.0,0.0,10.8000001907349,0.0,0.0,0.0,0.0,0.0,28.9794406890869
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,0.0,1.0,0.534522473812103,4.12132024765015,0.0,0.0,0.0,0.0,0.303045749664307,2.41421365737915,0.0,44.0200004577637,0.0,1.35355341434479,0.0,20.4255065917969,0.0,0.70710676908493,0.0,7.90347480773926,0.922166585922241,0.0,0.353553384542465,6.90347480773926,0.0,5.90347480773926,0.5,0.0,0.0,5.0,0.0,0.0,0.0,0.0,8.71275329589844,4.0,1.0,0.0,0.0772592276334763,0.0,0.0,0.0,-0.0332078598439693,0.0,4.0,1.0,0.0113530382514,2.38110160827637,0.0,1.0,-0.0365978591144085,0.0,206.063125610352,0.0,1.0,0.0198230687528849,0.0,0.0,2.0,174.897933959961,0.0,125.042137145996,0.0,0.0,20.0,74.689338684082,0.0,0.0,0.0,28.1061096191406,0.0,0.0,0.0,0.0,4.12959432601929,0.0,0.0,24.0,0.0,0.0,0.0,2.19801902770996,0.0,0.0,0.0,0.0,0.0,1.0765768289566
-InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,4.87547540664673,0.504789769649506,9.326904296875,6.0,14.2921676635742,46.2496185302734,15.8393592834473,0.0,0.0,11.4996032714844,10.8400774002075,30.3532676696777,29.6177463531494,16417.150390625,7.5932936668396,29.1637535095215,0.0,75.2025527954102,4.62508964538574,24.4122524261475,0.0,78.3025741577148,,3.17408180236816,20.983907699585,121.437301635742,17.2460155487061,143.1455078125,0.47826087474823,12.1809005737305,3.23596811294556,51.8400001525879,9.43714332580566,3.0,0.0,0.071288488805294,151.914642333984,21.9657135009766,0.916666686534882,0.0,2.11632251739502,0.592726051807404,6.05961799621582,,-1.07766318321228,5.96148014068604,11.4667711257935,2.0,-0.0454118326306343,13.1667699813843,0.0,7.0,-0.134347945451736,45.442325592041,4942.9794921875,1.60626041889191,12.0,0.215791299939156,18.0,0.0,0.0,5924.15966796875,0.0,8713.416015625,0.0833333358168602,0.0,18992.0,9852.1748046875,0.506729900836945,13.4904747009277,10.0,9957.6630859375,1.31107461452484,22.9466209411621,5.0,0.0,39.455982208252,1.0,34.0477447509766,2548.0,0.0,0.0416666679084301,0.607379555702209,23.2689037322998,0.0,0.239431649446487,6.3322696685791,1.0,4.11645174026489,19.4905586242676
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,0.0,0.0487841814756393,0.983613908290863,0.0,1.94183719158173,12.4556655883789,0.666666686534882,4.0,3.53277564048767,1.05387628078461,1.15422284603119,7.34111166000366,2.0,201.089996337891,0.676073610782623,7.15036106109619,0.0,21.7267780303955,0.311330437660217,5.15594100952148,0.0,19.8193511962891,0.494092851877213,0.101455949246883,3.84511208534241,28.3130702972412,2.87405204772949,30.3145866394043,0.333333343267441,2.1725332736969,0.440438449382782,14.0625,0.786863386631012,0.0,0.0,0.0,29.8919906616211,5.55765581130981,0.5,0.0,0.17491489648819,0.0984888970851898,0.0,102.419998168945,0.0169459618628025,1.63128232955933,3.25,0.0,0.0294029656797647,0.5,0.0,5.0,0.0129863806068897,5.11154460906982,641.642272949219,0.595967054367065,1.0,-0.214661285281181,0.0,3.0,0.0,749.442321777344,2.0,1039.01818847656,0.0,0.0,408.0,1047.21899414062,0.0555555559694767,3.47864675521851,0.0,778.664245605469,0.151780605316162,4.55761384963989,0.0,0.0,7.94583129882812,0.0,6.33161878585815,158.0,0.0,0.0,3.1143274307251,3.92096614837646,0.0,0.020833333954215,0.878476858139038,6.0,0.0,2.88035082817078
-InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,0.677962005138397,0.0843168050050735,2.72431468963623,7.0,4.98520183563232,16.5351696014404,5.45093011856079,0.0,6.38240623474121,2.91651368141174,4.0403413772583,10.527606010437,4.58241033554077,2139.05004882812,2.33313965797424,8.68988037109375,0.0,30.8111476898193,1.68657195568085,6.37381029129028,0.0,27.0554981231689,0.767316102981567,0.936723589897156,5.69061088562012,35.5004615783691,3.64927268028259,35.9912605285645,0.461538463830948,2.85413098335266,1.03424668312073,20.0454540252686,1.51284730434418,0.0,0.0,0.0,42.7083549499512,10.7142858505249,0.857142865657806,0.0,0.404798656702042,0.0644884407520294,0.0,81.0299987792969,-0.0324551537632942,1.24198162555695,6.57439422607422,0.0,-0.121960677206516,4.64519691467285,0.0,3.0,-0.177381709218025,13.5262975692749,1480.32507324219,0.212690398097038,6.0,0.0492611974477768,6.0,0.0,0.0,1640.74975585938,0.0,2102.47412109375,0.0,0.0,1139.0,2225.64282226562,0.0555555559694767,2.50548505783081,1.0,2153.13891601562,0.182469829916954,4.83079957962036,3.0,0.0,15.078501701355,1.0,6.02659177780151,412.0,0.0,0.0,0.25,9.43458557128906,1.0,0.0416666679084301,1.66449368000031,2.0,0.400000005960464,7.60739374160767
-InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,2.83274626731873,0.0,1.53779053688049,4.0,3.64492082595825,17.1733627319336,9.20641326904297,0.0,1.57367265224457,0.939179301261902,2.08273434638977,10.1587028503418,5.29394674301147,2563.03002929688,1.06205248832703,9.52166557312012,0.0,24.3234062194824,0.934358060359955,5.57994174957275,0.0,22.6604595184326,0.747480154037476,0.353515654802322,3.77066683769226,30.0991134643555,1.82325112819672,25.3283672332764,0.466666668653488,1.63641583919525,1.58550930023193,22.0,0.734201729297638,0.0,0.0,0.144337564706802,25.3246440887451,11.5226335525513,0.875,0.0,0.437928080558777,0.0,0.0833333358168602,35.5299987792969,-0.264170497655869,2.48138046264648,13.1944446563721,1.0,0.0441020168364048,7.21301317214966,0.0,3.0,0.0228212457150221,7.7428503036499,1209.50207519531,0.0,6.0,-0.031683687120676,5.0,0.0,0.0,1262.01391601562,0.0,1494.00817871094,0.0,0.0,1414.0,1338.05395507812,0.0,2.8051815032959,2.0,1264.48999023438,0.0,3.30327105522156,2.0,0.0,15.439923286438,0.0,2.23771119117737,486.0,0.0,0.0,0.0,8.26603126525879,0.0,0.0,1.66695773601532,1.0,0.40824830532074,6.97328424453735
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.5,0.0453859269618988,0.459647655487061,0.0,1.75364923477173,9.8449354171753,1.46059346199036,2.0,0.965489387512207,0.55603301525116,0.89448881149292,6.09222412109375,1.56827390193939,420.040008544922,0.660433828830719,5.5829005241394,0.0,22.2071990966797,0.272253513336182,3.97861790657043,0.0,16.1147556304932,0.731638610363007,0.112152680754662,2.36276650428772,22.7027645111084,2.03083920478821,20.730676651001,0.5,1.00364136695862,0.541565895080566,11.0769233703613,0.59160703420639,0.0,0.0,0.0,13.1144771575928,5.02422142028809,1.0,0.0,0.261200189590454,0.0456435456871986,0.0,32.3400001525879,-0.227284252643585,1.0618349313736,3.70370364189148,0.0,0.191924899816513,3.30192732810974,0.0,6.0,-0.0961920469999313,6.29469060897827,706.278747558594,0.235702261328697,0.0,-0.00862500723451376,0.0,0.0,1.0,765.173095703125,4.0,946.469360351562,0.0,1.0,268.0,801.541137695312,0.0833333358168602,1.99129748344421,0.0,540.240295410156,0.142258897423744,1.60202610492706,1.0,0.0,8.29875659942627,0.0,2.31512570381165,157.0,1.0,0.0,0.0,4.21047210693359,0.0,0.0277777779847383,0.673308968544006,1.0,0.0,3.26790857315063
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,1.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,10.0200004577637,0.0,0.70710676908493,0.0,18.4255065917969,0.0,0.0,0.0,5.90347480773926,0.617235898971558,0.0,0.0,8.71275329589844,0.0,0.0,0.5,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.104592353105545,0.0,0.0,0.0,-0.0697282329201698,0.0,0.0,0.0,0.0174320582300425,0.0,0.0,0.0,0.0,0.0,91.8749542236328,0.0,0.0,0.0,0.0,0.0,2.0,64.7898406982422,0.0,24.6561908721924,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.97489356994629,0.0,0.0,6.0,0.0,0.0,0.0,1.60356748104095,0.0,0.0,0.0,0.0,0.0,0.909137308597565
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,0.25,0.0812850072979927,1.88407516479492,0.0,3.59411907196045,14.6293916702271,1.00943446159363,4.0,5.08567523956299,2.41619873046875,2.09565162658691,8.86352062225342,1.71603500843048,442.089996337891,1.43395364284515,7.95732975006104,0.0,58.5993041992188,0.720889091491699,6.68179798126221,0.0,37.5442314147949,0.777140259742737,0.307068049907684,4.3146333694458,50.7096786499023,3.38010263442993,63.0693283081055,0.444444447755814,2.01213026046753,0.804750144481659,17.0526313781738,0.998791873455048,0.0,1.0,0.0186432246118784,62.7333717346191,7.13580226898193,0.800000011920929,0.0,0.666208922863007,0.171398758888245,1.5,54.5699996948242,-0.596909403800964,1.93663287162781,4.23140478134155,1.0,0.544003784656525,0.908560276031494,0.0,6.0,-0.2851822078228,8.04132747650146,1166.32177734375,0.330933094024658,0.0,-0.0866011530160904,0.0,0.0,4.0,1330.04467773438,2.0,1811.876953125,0.0,0.0,690.0,1867.7900390625,0.0555555559694767,4.22742748260498,3.0,1513.76220703125,0.198741674423218,5.31957340240479,1.0,0.0,13.0717735290527,0.0,6.78714323043823,260.0,0.0,0.0,0.0,6.66548347473145,0.0,0.020833333954215,1.72501111030579,1.0,1.5,5.01549291610718
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.25,0.0588708110153675,0.658118009567261,0.0,1.43949389457703,6.85337114334106,2.0800838470459,3.0,2.38110160827637,0.579869508743286,0.805660843849182,4.21521425247192,3.30192732810974,289.010009765625,0.366929084062576,3.74458813667297,0.0,9.77446937561035,0.165854141116142,3.11406874656677,0.0,9.33209228515625,0.675917029380798,0.0215165745466948,1.84842574596405,12.6641836166382,1.07210290431976,12.3283681869507,0.25,0.526099443435669,0.344576835632324,7.11111116409302,0.136082768440247,1.0,0.0,0.0,4.33209180831909,2.72222232818604,0.333333343267441,0.0,0.0539319403469563,0.0645497217774391,0.0,20.2299995422363,-0.0224312208592892,0.663854598999023,1.4693877696991,0.0,0.00621890975162387,2.38110160827637,0.0,4.0,-0.0118222991004586,4.58575630187988,443.674011230469,0.272165536880493,2.0,0.00106863863766193,0.0,0.0,0.0,481.422241210938,3.0,608.240539550781,0.0,0.0,82.0,489.168029785156,0.0680413842201233,1.73396909236908,0.0,159.095596313477,0.20412415266037,1.97939205169678,0.0,0.0,5.67926454544067,0.0,2.19038987159729,63.0,0.0,0.0,0.0,2.96762371063232,0.0,0.0240562614053488,0.616456806659698,0.0,0.0,2.24041557312012
-InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,1.90365397930145,0.13613785803318,2.45004916191101,0.0,3.63718104362488,16.6543369293213,1.78986060619354,4.0,6.86643552780151,2.89425873756409,2.43437957763672,10.0912427902222,7.28521108627319,1387.06994628906,1.6330189704895,10.6549472808838,0.0,40.4688911437988,0.932654917240143,7.34685468673706,0.0,29.422477722168,0.81967282295227,0.528089702129364,5.88321685791016,47.8993873596191,4.83872890472412,51.720890045166,0.5,3.20738816261292,2.20462489128113,18.3402652740479,2.10506391525269,0.0,0.0,0.288675129413605,54.5051040649414,6.85714292526245,1.0,0.0,0.537991583347321,0.283064633607864,0.16666667163372,,-0.350719213485718,3.06455016136169,4.30839014053345,0.0,0.10136341303587,0.333333343267441,0.0,6.0,0.00276576145552099,6.50159645080566,1533.22973632812,0.798869490623474,6.0,-0.052063200622797,1.0,0.0,2.0,1794.19519042969,2.0,2581.24340820312,0.096225045621395,1.0,1031.0,2499.61938476562,0.255448669195175,4.85551023483276,2.0,2290.03930664062,0.529612004756927,6.57274723052979,1.0,0.0,14.7491464614868,0.0,9.7881441116333,350.0,1.0,0.0263523142784834,0.0,7.7752423286438,0.0,0.0579439327120781,2.1981954574585,1.0,0.577350258827209,7.30938148498535
-InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,0.0,0.226470544934273,3.62379121780396,0.0,4.86111354827881,20.0245800018311,0.0,4.0,8.22002506256104,4.34251403808594,3.59393405914307,11.7849292755127,0.0,575.140014648438,2.21415400505066,12.725323677063,0.0,58.7799453735352,1.25060284137726,9.2153377532959,0.0,41.481071472168,0.955593645572662,0.752675712108612,7.24351835250854,77.2592468261719,5.92833662033081,77.9726333618164,0.454545468091965,3.58386874198914,1.31652355194092,22.2908096313477,2.62852501869202,0.0,0.0,0.0369084998965263,86.0867233276367,7.78799343109131,0.833333313465118,0.0,0.949873328208923,0.309225648641586,0.0,,-0.364611893892288,4.2318811416626,4.54321002960205,0.0,-0.0919504836201668,0.721124768257141,6.0,5.0,0.177783161401749,7.67534255981445,1841.35717773438,1.38933706283569,2.0,-0.412363022565842,2.0,0.0,2.0,2244.41918945312,2.0,3354.11401367188,0.078567422926426,1.0,1575.0,3512.50146484375,0.280400365591049,7.09564399719238,0.0,3304.50073242188,0.583555698394775,9.99456119537354,0.0,1.0,14.1694602966309,0.0,15.3726072311401,455.0,1.0,0.0430331490933895,0.0,7.96703433990479,0.0,0.126026153564453,2.51486754417419,1.0,0.0,6.8052282333374
-InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,0.0,0.0780694037675858,1.45984244346619,0.0,3.57955932617188,24.267219543457,0.0,6.0,8.71950435638428,1.49765920639038,2.23681163787842,14.692195892334,0.0,772.150024414062,1.30607664585114,15.2916603088379,0.0,55.5469589233398,0.602151036262512,10.2964544296265,0.0,42.2633094787598,0.458728224039078,0.280600190162659,8.44578742980957,73.8060455322266,5.78937005996704,73.2384414672852,0.470588237047195,3.44602537155151,0.88196462392807,28.2387504577637,2.06637763977051,2.0,0.0,0.027857543900609,77.2206039428711,11.6201581954956,0.888888895511627,0.5,1.34256958961487,0.0984628722071648,0.333333343267441,83.6399993896484,-0.888852179050446,4.52864742279053,8.62809944152832,1.0,0.337180703878403,3.48490142822266,8.0,11.0,-0.0583386234939098,13.0609283447266,1431.2666015625,0.846352696418762,2.0,-0.213429600000381,0.0,0.0,1.0,1653.5283203125,6.0,2262.330078125,0.0,0.0,3429.0,2274.02905273438,0.136082768440247,6.42000913619995,2.0,2053.78881835938,0.339632898569107,9.63953590393066,2.0,0.0,15.8044118881226,2.0,12.881706237793,867.0,0.0,0.0,0.25,8.3184814453125,0.0,0.0481125228106976,1.27839088439941,0.0,0.428972601890564,6.00929927825928
-InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,0.0,0.0,0.0721687823534012,16.0,4.19156122207642,18.589729309082,0.0,0.0,0.0500000007450581,0.0510310381650925,2.73532772064209,12.1258974075317,0.0,3625.07006835938,1.77255725860596,9.37545204162598,0.0,27.5199165344238,1.13911056518555,5.56294870376587,0.0,25.6618518829346,0.81237256526947,0.724666953086853,3.75682210922241,27.8246688842773,2.53147435188293,23.3294811248779,0.5,1.70163440704346,0.144337564706802,25.0,1.14073717594147,0.0,0.0,0.0,22.3294811248779,20.3136005401611,1.0,0.264566838741302,0.274783402681351,0.0,0.0,135.830001831055,-0.218885973095894,0.81649661064148,24.0,0.0,0.112157717347145,25.3299427032471,0.0,0.0,-0.0243804603815079,3.79973816871643,1259.99682617188,0.0,4.0,-0.0056712687946856,12.0,0.0,0.0,1248.67919921875,0.0,1254.91662597656,0.0,0.0,2556.0,1154.26879882812,0.0,0.577350258827209,0.0,1100.14270019531,0.0,0.40824830532074,2.0,2.0,15.9684085845947,0.0,0.288675129413605,812.0,3.0,0.0,0.0,9.99156379699707,0.0,0.0,0.102062076330185,0.0,0.0,6.67354440689087
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.0,0.0,0.106066018342972,5.0,1.35281479358673,5.81999111175537,0.0,0.0,0.0,0.100000001490116,0.858864784240723,3.8938467502594,0.0,305.019989013672,0.538210809230804,3.09673547744751,0.0,9.13445663452148,0.341227769851685,2.1438467502594,0.0,8.66446208953857,0.418953388929367,0.0353553406894207,1.48348951339722,10.2179288864136,1.02604758739471,9.99655437469482,0.25,0.709305644035339,0.0707106813788414,6.125,0.144337564706802,1.0,0.0,0.0,2.66418385505676,3.11111116409302,0.333333343267441,0.0,0.149716675281525,0.0,0.0,,-0.0923533365130424,0.288675129413605,2.22222232818604,1.0,0.0312913693487644,5.84190702438354,0.0,0.0,-0.00867316219955683,2.44179677963257,349.253570556641,0.0,1.0,-0.00512320687994361,4.0,0.0,0.0,359.273864746094,0.0,390.70556640625,0.0,0.0,61.0,391.257781982422,0.0,0.40824830532074,0.0,65.222282409668,0.0,0.433012694120407,1.0,0.0,4.92996120452881,1.0,0.40824830532074,53.0,0.0,0.0,0.0,3.11699485778809,0.0,0.0,0.100000001490116,0.0,0.0,2.10860872268677
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.25,0.0614824593067169,2.49464178085327,0.0,4.85276556015015,12.3449354171753,0.333333343267441,4.0,3.30192732810974,2.58141398429871,2.19068694114685,7.4148325920105,1.48600459098816,289.089996337891,1.51746463775635,6.88522672653198,1.0,53.5998229980469,0.818833470344543,5.65634155273438,0.0,36.3745613098145,0.737086653709412,0.421062976121902,3.40952301025391,51.1480140686035,2.6831591129303,58.7547569274902,0.5,1.53990840911865,1.41261446475983,14.0625,0.797337174415588,0.0,1.0,0.111803397536278,50.1561470031738,5.55765581130981,1.0,0.0,0.587785661220551,0.112873218953609,1.5,,-0.471382975578308,1.80055010318756,3.49519896507263,2.0,0.367950886487961,0.0,0.0,3.0,-0.305433213710785,2.82842707633972,969.223388671875,0.284517794847488,0.0,0.127777829766273,0.0,0.0,3.0,1097.64379882812,1.0,1481.35949707031,0.0,0.0,434.0,1418.34838867188,0.0555555559694767,3.75468635559082,3.0,1054.77124023438,0.205950379371643,4.28588771820068,0.0,0.0,12.2173748016357,0.0,5.41668701171875,194.0,0.0,0.0,0.0,7.5323600769043,0.0,0.0161374304443598,2.60245728492737,0.0,0.0,6.77298021316528
-InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,0.111111111938953,0.159043774008751,2.5528392791748,0.0,3.87579941749573,17.5245800018311,0.80820620059967,4.0,7.00029993057251,3.0750207901001,2.85938143730164,10.5087261199951,3.11506390571594,790.119995117188,1.79836523532867,11.1720151901245,0.0,51.3207092285156,1.00670182704926,7.63191413879395,0.0,39.8184700012207,0.769944190979004,0.625720381736755,6.86936473846436,55.7024345397949,4.81751537322998,59.2339859008789,0.5,3.10229182243347,1.37206614017487,19.3263893127441,2.38838219642639,0.0,0.0,0.0722591653466225,74.6684112548828,7.08692455291748,1.0,0.200000002980232,0.699753224849701,0.177370935678482,0.0,,-0.46362242102623,3.34349370002747,4.34567880630493,0.0,0.349033504724503,0.333333343267441,2.0,6.0,-0.345245897769928,6.08969736099243,1715.40173339844,0.602027714252472,2.0,0.101094111800194,0.0,0.0,2.0,2019.287109375,2.0,2960.32543945312,0.078567422926426,2.0,1144.0,2874.5966796875,0.303412228822708,4.78810119628906,0.0,2672.43530273438,0.617656052112579,8.30449390411377,1.0,0.0,13.8193988800049,0.0,11.290379524231,367.0,2.0,0.0288675129413605,0.595275402069092,7.96466159820557,0.0,0.0925863832235336,1.84699952602386,3.0,0.0,6.5626916885376
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.333333343267441,0.341446727514267,3.81399273872375,2.0,4.37070941925049,9.56891441345215,1.15470051765442,0.0,1.0,5.22934675216675,2.87352848052979,5.27249097824097,2.82842707633972,352.059997558594,2.05656957626343,6.05451250076294,0.0,27.3533821105957,0.98984706401825,4.62899303436279,0.0,28.9047393798828,0.489183604717255,0.247461766004562,2.45323276519775,34.2243843078613,1.91871500015259,33.4524269104004,0.400000005960464,0.788675129413605,1.28307926654816,10.0833330154419,0.20833332836628,0.0,0.0,0.102189891040325,21.5539665222168,2.75,0.666666686534882,0.0,0.324301987886429,0.510542154312134,0.0,,-0.0540415570139885,2.43428707122803,1.70132327079773,0.0,0.0306772291660309,1.0,0.0,2.0,-0.144587486982346,1.63299322128296,1133.42126464844,0.888071179389954,4.0,-0.192828223109245,0.0,0.0,0.0,1301.27233886719,0.0,1954.45104980469,0.0,0.0,172.0,1747.31066894531,0.0416666679084301,4.67830371856689,0.0,748.698120117188,0.25,5.56049585342407,2.0,0.0,7.78142642974854,0.0,7.9629077911377,94.0,0.0,0.0,1.62865054607391,5.2593731880188,0.0,0.0939849615097046,2.93629193305969,4.0,0.0,5.27919578552246
-InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,0.5,0.043919637799263,0.584433495998383,0.0,1.60915231704712,10.5520420074463,1.19389832019806,2.0,1.98270320892334,0.464042842388153,1.07780790328979,6.57538747787476,2.49915194511414,494.040008544922,0.538180232048035,6.10822629928589,0.0,23.6216793060303,0.276656687259674,3.65447378158569,0.0,17.2803840637207,0.916679680347443,0.0939000621438026,3.24380040168762,24.7814311981201,1.84395241737366,20.3983058929443,0.5,1.24631714820862,0.540044903755188,12.0714282989502,0.556294977664948,1.0,0.0,0.0,20.8851184844971,5.77777767181396,1.0,0.0,0.300720065832138,0.0,0.0,41.8199996948242,-0.249794781208038,1.18972265720367,4.88888883590698,0.0,0.169149279594421,3.53277564048767,0.0,6.0,-0.0679980739951134,5.98511123657227,717.239807128906,0.0,2.0,0.0127077400684357,1.0,0.0,1.0,773.147521972656,4.0,946.474548339844,0.0,0.0,335.0,800.034729003906,0.0833333358168602,1.31986618041992,1.0,653.271606445312,0.142258897423744,2.30465960502625,1.0,0.0,8.82332038879395,1.0,2.19481444358826,176.0,0.0,0.0,0.0,4.65366125106812,0.0,0.0277777779847383,0.483002573251724,0.0,0.5,3.477290391922
-InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.25,0.0511388927698135,1.40148568153381,3.0,3.53200483322144,11.9662551879883,3.01045894622803,2.0,0.793700516223907,1.19400525093079,2.34814858436584,7.66823387145996,1.10064244270325,784.039978027344,1.39078009128571,6.25710821151733,0.0,30.9749641418457,0.839963138103485,5.01917791366577,0.0,22.121955871582,0.512072622776031,0.48274952173233,3.44549965858459,31.1289596557617,2.21497464179993,31.7450771331787,0.5,1.25668525695801,0.530440151691437,14.0625,0.727913200855255,0.0,0.0,0.0,24.7933387756348,7.34999990463257,1.0,0.0,0.237367153167725,0.0559016987681389,0.0,45.6100006103516,-0.187085449695587,0.89516818523407,4.81663513183594,0.0,0.143806740641594,6.21063280105591,0.0,5.0,-0.082731194794178,8.25508785247803,1105.55578613281,0.117851130664349,5.0,0.014423456043005,0.0,0.0,1.0,1197.79089355469,4.0,1458.7119140625,0.0,1.0,505.0,1371.47229003906,0.0833333358168602,1.9591121673584,0.0,1010.85333251953,0.142258897423744,2.42052221298218,1.0,0.0,11.1448211669922,0.0,2.31119966506958,246.0,0.0,0.0,0.0,6.69466495513916,1.0,0.0277777779847383,1.14199006557465,1.0,0.0,4.71636581420898
-InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0833333358168602,0.0277777779847383,0.732654929161072,3.0,2.26876330375671,14.9578189849854,2.4896399974823,2.0,4.32963848114014,0.738219618797302,1.45283901691437,9.59575366973877,1.79132831096649,916.059997558594,0.817119419574738,7.82660627365112,0.0,24.6468143463135,0.387391597032547,5.97696113586426,0.0,22.9888286590576,0.85690426826477,0.204248741269112,4.66928100585938,30.31223487854,3.28544139862061,32.2019500732422,0.5,1.86520433425903,0.286596477031708,18.0499992370605,1.25108897686005,0.0,0.0,0.0,32.9776573181152,9.84959983825684,1.0,0.0,0.850766003131866,0.0448895953595638,0.608220219612122,78.9000015258789,-0.526425659656525,1.03224515914917,6.11999988555908,3.0,0.116195566952229,5.29627513885498,0.0,4.0,0.202155575156212,11.0235061645508,920.075134277344,0.248005643486977,5.0,-0.578171849250793,0.0,0.0,0.0,1016.77294921875,4.0,1289.36865234375,0.0,0.0,891.0,1331.41723632812,0.0833333358168602,2.35373115539551,3.0,1196.66528320312,0.096225045621395,3.59164381027222,3.0,0.0,11.3802108764648,0.0,4.83167171478271,354.0,0.0,0.0,0.512992799282074,6.18588733673096,0.0,0.0277777779847383,0.571114242076874,3.0,2.3292121887207,3.64720773696899
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.0,0.0424264073371887,0.652071237564087,3.0,1.6722936630249,11.5854215621948,0.0,0.0,0.0,0.734403192996979,1.00931572914124,6.9135913848877,0.0,231.119995117188,0.667389750480652,6.71939659118652,0.0,21.8067417144775,0.266233772039413,4.6449236869812,0.0,20.3978710174561,0.468774735927582,0.113099835813046,3.08827424049377,28.7212791442871,2.83909130096436,27.6435871124268,0.333333343267441,1.94140303134918,0.400000005960464,13.0666666030884,0.856304705142975,0.0,0.0,0.0,26.2201118469238,5.36507940292358,0.5,0.0,0.263083457946777,0.0500000007450581,0.0,,-0.214691951870918,1.5,3.5,0.0,0.38452285528183,1.5,0.0,0.0,-0.391737699508667,0.0,512.030212402344,0.5,0.0,0.226417884230614,0.0,3.0,0.0,590.584045410156,0.0,793.209838867188,0.0,3.0,354.0,745.153259277344,0.0680413842201233,2.99156379699707,0.0,545.465576171875,0.117851130664349,2.87944531440735,0.0,0.0,7.25409173965454,0.0,4.55764055252075,147.0,0.0,0.0,3.1143274307251,3.59281182289124,0.0,0.0316227748990059,0.654698491096497,6.0,0.0,2.65711736679077
-InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,0.0,0.215128555893898,1.36096084117889,2.0,3.66204619407654,9.3804693222046,0.0,2.0,3.30192732810974,1.33763945102692,2.94604754447937,6.93265295028687,0.0,659.039978027344,1.62337851524353,6.08063745498657,0.0,21.2077178955078,1.03595471382141,5.34399080276489,0.0,20.3366813659668,0.688822329044342,0.670545279979706,4.59271669387817,27.4727191925049,3.23723077774048,20.3868732452393,0.428571432828903,2.26744174957275,0.34552201628685,9.2421875,1.57757937908173,0.0,0.0,0.0,19.2240390777588,3.86776852607727,0.75,1.14471423625946,0.195644080638885,0.0502961166203022,0.0,,-0.12717941403389,0.666666686534882,1.75999999046326,0.0,-0.0122238481417298,4.68483638763428,0.0,6.0,0.0627132728695869,8.68047523498535,1046.23681640625,0.16666667163372,2.0,-0.0218615140765905,1.0,0.0,0.0,1226.00463867188,4.0,1694.97827148438,0.240562617778778,0.0,293.0,1269.35095214844,0.358304977416992,1.79911375045776,0.0,1042.81079101562,0.537174642086029,2.91918921470642,0.0,0.0,8.60305976867676,0.0,3.5646960735321,177.0,3.0,0.212861090898514,0.0,6.02056169509888,1.0,0.192339852452278,0.851616382598877,0.0,0.0,4.66793203353882
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,1.13008189201355,0.0,0.80246776342392,0.0,1.8198299407959,11.13782787323,0.0,0.0,1.31037068367004,0.786946952342987,0.94701474905014,6.52327442169189,3.5361020565033,494.070007324219,0.480935782194138,5.36223173141479,0.0,23.5311241149902,0.123080663383007,4.04669427871704,0.0,18.8864231109619,0.722450256347656,0.0519884414970875,2.08585000038147,23.3808555603027,1.21754932403564,27.8798160552979,0.5,0.722775995731354,0.447005808353424,14.0,0.380336970090866,1.0,0.0,0.0,22.164493560791,7.3125,1.0,0.333333343267441,0.500825941562653,0.0706435441970825,0.0,99.7900009155273,-0.35731640458107,0.981125235557556,5.48096895217896,2.0,0.0755857601761818,0.0,0.0,0.0,0.117517948150635,0.0,718.696838378906,0.288675129413605,0.0,-0.0335905402898788,0.0,0.0,0.0,746.991577148438,0.0,879.05810546875,0.0,1.0,337.0,869.51220703125,0.0,2.22305798530579,1.0,706.517272949219,0.0,2.19790649414062,3.0,0.0,9.33009624481201,2.0,2.36686515808105,161.0,0.0,0.0,0.16666667163372,4.91400766372681,1.0,0.0,0.739745199680328,1.0,0.70710676908493,3.19255828857422
-InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,0.0769230797886848,0.0248451996594667,0.850423991680145,0.0,2.47907018661499,16.5351696014404,1.00394487380981,2.0,4.32350397109985,0.922981262207031,1.56766033172607,10.4559278488159,2.11601543426514,834.099975585938,0.95037716627121,8.98460865020752,0.0,38.7933349609375,0.393195003271103,6.480055809021,2.0,28.6616039276123,0.573003888130188,0.235042124986649,4.83826780319214,41.601375579834,3.43329286575317,38.6935348510742,0.461538463830948,1.96771156787872,0.479077249765396,20.0454540252686,1.48136377334595,2.0,0.0,0.0,48.4480857849121,10.7142858505249,0.857142865657806,1.67667174339294,0.74254035949707,0.0166666675359011,0.090909093618393,185.960006713867,-0.68756365776062,1.48803389072418,7.90842866897583,0.0,0.554872155189514,3.96540641784668,0.0,6.0,-0.386142015457153,6.8165454864502,1360.98071289062,0.0833333358168602,0.0,0.212169349193573,0.0,0.0,0.0,1492.92895507812,4.0,1883.67993164062,0.0,0.0,1189.0,1902.40283203125,0.0833333358168602,2.47690725326538,2.0,1855.13806152344,0.117851130664349,3.63153743743896,4.0,0.0,13.4924612045288,4.0,4.50553750991821,420.0,0.0,0.0,0.090909093618393,6.6298041343689,0.0,0.0277777779847383,0.662158608436584,0.0,0.852802872657776,4.30932474136353
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,7.01000022888184,0.0,0.0,0.0,2.77446913719177,0.0,0.0,0.0,1.33209192752838,0.6674565076828,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.156959161162376,0.0,0.0,17.0699996948242,-0.0784795805811882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.6959047317505,0.0,0.0,0.0,0.0,0.0,0.0,5.77306795120239,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.11535501480103,0.0,0.0,2.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,1.94994282722473,0.0,7.70150947570801,3.0,8.61229228973389,11.9497470855713,3.59944701194763,0.0,0.0,7.24458932876587,8.20345878601074,6.8284273147583,0.0,1015.05999755859,5.30291700363159,6.72487354278564,1.0,40.5826110839844,5.70128536224365,3.41421365737915,0.0,36.3139381408691,0.710717618465424,1.64316761493683,2.62760186195374,52.6656303405762,1.15533006191254,36.389705657959,0.5,1.03033006191254,4.52800750732422,15.0,0.353553384542465,0.0,1.0,0.947782635688782,41.1720733642578,6.55401659011841,1.0,0.0,0.323013633489609,0.0,0.5,110.959999084473,-0.255111306905746,2.48743677139282,7.875,0.0,0.203384175896645,0.75,0.0,0.0,-0.193389430642128,0.0,1156.08557128906,0.0,7.0,0.121190220117569,0.0,0.0,0.0,1234.228515625,0.0,1508.74377441406,0.0,0.0,412.0,1294.44665527344,0.0,2.18566012382507,2.0,1126.73022460938,0.0,3.0909903049469,0.0,0.0,13.4536924362183,0.0,2.10485434532166,176.0,0.0,0.0,0.0,10.2177677154541,2.0,0.0,4.59107398986816,0.0,0.0,12.2639818191528
-InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,0.0625,0.0418704636394978,0.984640419483185,7.0,3.82730865478516,19.5267333984375,3.54737591743469,4.0,4.64039134979248,1.17559278011322,2.55548405647278,12.4002847671509,1.35085594654083,1850.07995605469,1.68630254268646,10.5030183792114,0.0,31.3667907714844,1.02587997913361,7.44542837142944,0.0,29.5425109863281,0.672070503234863,0.63264262676239,5.94012260437012,38.6448822021484,4.70700168609619,42.0888671875,0.5,3.42326045036316,0.420629739761353,24.0384616851807,2.19306755065918,0.0,0.0,0.0,47.7721710205078,13.2231407165527,1.0,0.0,0.386456578969955,0.0478688888251781,0.0,94.5800018310547,-0.135092437267303,1.56771421432495,8.71005916595459,1.0,-0.0165358185768127,13.2283449172974,0.0,7.0,-0.00755815440788865,12.7224225997925,1330.12426757812,0.383276641368866,2.0,0.0452958308160305,7.0,2.0,0.0,1474.01574707031,2.0,1877.1064453125,0.0,0.0,1863.0,2014.11572265625,0.0555555559694767,3.08633852005005,1.0,1967.27160644531,0.142717450857162,4.62620306015015,1.0,0.0,15.1030654907227,0.0,7.08583450317383,602.0,0.0,0.0,2.07621812820435,8.70460224151611,0.0,0.020833333954215,0.750617384910583,5.0,1.43587291240692,5.91627931594849
-InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,0.650697648525238,0.275249153375626,7.35136604309082,0.0,7.38569402694702,25.6518173217773,0.812641024589539,4.0,33.2407188415527,10.6620197296143,6.01271295547485,15.610725402832,9.74951362609863,2359.1201171875,4.43105220794678,16.2487964630127,0.0,49.4029502868652,2.89141702651978,14.2458972930908,0.0,42.6053047180176,0.798093438148499,1.93312275409698,13.4533796310425,73.2652435302734,10.9685115814209,102.415489196777,0.454545468091965,7.58956289291382,2.07464027404785,27.0460186004639,5.71649074554443,6.0,0.0,0.096824586391449,127.433067321777,8.79084300994873,0.833333313465118,0.0,0.962012469768524,0.663078248500824,0.0,201.850006103516,-0.161313682794571,4.28878307342529,3.51734066009521,1.0,-0.00809720903635025,1.0,0.0,8.0,-0.364670753479004,6.67383241653442,3037.45874023438,1.99774813652039,1.0,-0.260594606399536,2.0,0.0,1.0,3883.44995117188,2.0,6366.54833984375,0.0,1.0,2696.0,7939.1787109375,0.151780605316162,10.8556604385376,0.0,7994.6630859375,0.679380238056183,21.2103939056396,8.0,1.0,19.0305862426758,0.0,36.0773658752441,616.0,0.0,0.0,6.59288120269775,10.562237739563,0.0,0.0837651267647743,4.47846221923828,3.0,0.0,9.58513164520264
\ No newline at end of file
+SMILES,SPC-4,MDEO-22,MDEC-22,VC-3,MDEC-33,MDEO-11,ECCEN,MDEC-23,VPC-4,TopoPSA,ATSc1,ATSm1,VC-5,VPC-5,MDEC-13,VP-3,MDEO-12,ATSc2,ATSm2,geomShape,VPC-6,khs.ssS,ATSm3,VP-4,ATSc3,VCH-7,ATSc4,ATSm4,fragC,VP-5,khs.dsssP,ATSm5,SC-3,khs.dO,VP-6,ATSc5,SCH-5,Kier2,SC-5,khs.sOH,Kier3,SCH-7
+InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,3.48787593841553,0.0,7.63563060760498,1.4749641418457,2.18224716186523,0.0,301.0,10.8951015472412,2.23521614074707,,0.422011852264404,80.5380325317383,0.124996617436409,3.84781551361084,0.0,4.8261604309082,0.0,-0.204527392983437,33.411247253418,0.605236291885376,4.60160636901855,0.0,53.8253860473633,4.03802442550659,-0.0625816434621811,0.297251284122467,0.0842152461409569,54.1557273864746,1064.06994628906,2.58812427520752,0.0,63.4700775146484,1.74481725692749,0.0,1.76239788532257,-0.0374845713376999,0.246399641036987,6.01171875,0.260110020637512,0.0,3.12244892120361,0.511249542236328
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,1.75930559635162,0.0,9.90748405456543,0.697213590145111,1.0,0.0,200.0,8.59655952453613,1.33956229686737,,0.197275653481483,14.7199764251709,0.0625,1.57294845581055,0.894427180290222,3.68120312690735,0.0,-0.125174596905708,15.9971113204956,0.687874615192413,1.85278844833374,0.0,20.6647415161133,2.48398947715759,-0.022059790790081,0.167705103754997,0.0430801846086979,18.3323707580566,1187.02001953125,1.93499660491943,0.0,12.3323707580566,0.910683631896973,0.0,1.09885156154633,0.0414571054279804,0.0,4.67999982833862,0.0833333358168602,0.0,2.75,0.262891709804535
+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,5.67183017730713,0.0,8.69190216064453,2.46805334091187,1.53261888027191,0.0,301.0,12.3619976043701,3.2610764503479,20.2299995422363,0.276212781667709,59.3382377624512,0.788515388965607,4.27517080307007,0.0,4.25868463516235,0.0,-0.0928479954600334,31.0907783508301,0.744224905967712,5.03488159179688,,69.7966995239258,2.78280520439148,-0.105688974261284,0.0907718539237976,0.0800458118319511,64.6417007446289,520.059997558594,1.83735752105713,,60.6526908874512,2.65470051765442,,1.0295535326004,0.043412908911705,0.0,6.01171875,1.51036298274994,,3.27662110328674,0.25
+InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,3.29952478408813,0.355689316987991,9.83304405212402,0.73442941904068,7.11775493621826,0.381571412086487,676.0,15.6165952682495,1.17988204956055,163.119995117188,0.998324871063232,43.2145195007324,0.0166666675359011,1.52087438106537,3.81638789176941,4.42312240600586,1.68707680702209,-0.830695509910583,39.6578788757324,0.892404973506927,1.69609034061432,1.0,54.570484161377,2.99299693107605,0.51707923412323,0.0902630686759949,-0.346795171499252,54.6859321594238,1986.10998535156,2.0487334728241,0.0,55.7047996520996,1.81173121929169,0.0,1.23961889743805,0.371152877807617,0.0,15.0089235305786,0.0833333358168602,3.0,10.2083330154419,0.216506347060204
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,5.07260036468506,0.0,3.96540641784668,2.80946946144104,4.4615421295166,0.25,235.0,6.99928522109985,5.94472932815552,385.959991455078,0.508817732334137,56.8876953125,1.65731203556061,5.07513189315796,0.0,6.16645097732544,0.0,-0.194331899285316,31.5867538452148,0.663194715976715,5.51774215698242,1.0,73.2724914550781,3.44831490516663,-0.0395347066223621,0.278502225875854,-0.0138863427564502,90.4400482177734,478.079986572266,2.69017839431763,0.0,42.1304550170898,2.13230037689209,2.0,1.70590054988861,0.00565024605020881,0.0641500279307365,5.17479181289673,1.06674861907959,0.0,2.65927982330322,0.615596115589142
+InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,1.09341299533844,0.0,0.16666667163372,0.275466829538345,1.5,0.0,151.0,1.88988161087036,0.36317178606987,,0.364419013261795,22.5126934051514,0.0,0.55086213350296,1.42275726795197,1.61436033248901,0.0,-0.3445865213871,16.6135902404785,0.95812863111496,0.543477118015289,0.0,23.7368316650391,1.15374362468719,0.368721663951874,0.0365953594446182,-0.405190736055374,20.7315120697021,573.059997558594,0.649015843868256,0.0,23.0715236663818,0.696923434734344,0.0,0.399184584617615,0.302039384841919,0.0,5.671875,0.0,0.0,3.70370364189148,0.164266422390938
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,1.64910209178925,0.0,2.33481526374817,0.476120948791504,2.18224716186523,0.5,155.0,7.61591911315918,0.649613857269287,46.5299987792969,0.430065751075745,30.7489147186279,0.0385758392512798,0.807590544223785,0.0,1.77554035186768,0.666666686534882,-0.167006641626358,18.2318420410156,0.864816009998322,0.802930772304535,0.0,27.2418785095215,1.1948025226593,-0.18852624297142,0.0643754005432129,0.202839002013206,27.9520568847656,205.050003051758,0.64647251367569,0.0,25.5642414093018,1.09929239749908,1.0,0.354987353086472,-0.0449024625122547,0.0,5.02422142028809,0.117851130664349,1.0,3.70370364189148,0.184195280075073
+InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,5.66123580932617,0.0,3.81499123573303,1.40758347511292,8.50727558135986,0.814325273036957,404.0,14.5546579360962,2.23980665206909,,0.678459644317627,38.0917510986328,0.303021281957626,2.90940475463867,1.69891178607941,4.6666431427002,0.516459047794342,-0.226721212267876,37.5815582275391,0.671696066856384,3.58173418045044,0.0,51.6867256164551,3.34725308418274,-0.0147260650992393,0.322794586420059,-0.0769924074411392,51.4854469299316,1212.08996582031,2.25339484214783,0.0,57.2038764953613,3.76160454750061,3.0,1.35009622573853,0.0597031563520432,0.117851130664349,6.62224864959717,1.11541044712067,0.0,4.06559991836548,0.719620048999786
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,3.14252614974976,0.0,5.49318552017212,0.666405558586121,7.14635419845581,1.44224953651428,490.0,15.3983068466187,1.1301417350769,71.5199966430664,0.557290196418762,45.8987693786621,0.0642559081315994,1.66108536720276,1.61451458930969,3.21914744377136,0.0,-0.233581453561783,36.3236694335938,0.727997362613678,1.78663325309753,0.0,58.5253219604492,2.32110929489136,0.0411930680274963,0.0665826052427292,-0.0091674504801631,63.7974739074707,925.119995117188,1.30274033546448,0.0,70.0388031005859,1.75390350818634,4.0,0.725354433059692,0.101698078215122,0.0,9.87128162384033,0.164266422390938,0.0,5.79561042785645,0.175366476178169
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.925812005996704,0.0,6.67872285842896,0.164266422390938,0.333333343267441,0.0,125.0,7.00378656387329,0.313275456428528,9.22999954223633,0.151841133832932,11.7744693756104,0.0,0.347867757081985,1.09204828739166,1.47491872310638,0.0,-0.0862094461917877,11.6641836166382,0.853033244609833,0.290380626916885,0.0,13.6641836166382,0.907471597194672,0.00200196006335318,0.027377737686038,0.0071904007345438,12.6641836166382,419.010009765625,0.535497665405273,0.0,8.33209228515625,0.40824830532074,0.0,0.243633925914764,-0.000763180374633521,0.0,4.79289960861206,0.0,0.0,2.84444451332092,0.117851130664349
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,2.93108129501343,0.200000002980232,16.3074645996094,0.635919213294983,5.00828838348389,0.200000002980232,690.0,19.6782150268555,1.36898148059845,52.5999984741211,0.544975399971008,31.0978755950928,0.0448895953595638,1.51242673397064,3.53208184242249,5.35370397567749,1.26491105556488,-0.3643958568573,29.9925518035889,0.803496181964874,1.42923772335052,0.0,37.5414886474609,3.17791032791138,0.196051120758057,0.0277777779847383,-0.035453774034977,42.6492881774902,3600.0400390625,2.07339024543762,0.0,43.9776573181152,1.15181839466095,2.0,1.06930863857269,-0.322182655334473,0.0,15.7889270782471,0.248005643486977,0.0,10.053539276123,0.096225045621395
+InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,4.20538949966431,0.0,5.82961845397949,1.16459262371063,6.45510816574097,0.0,355.0,14.4412622451782,2.60053944587708,,0.698850095272064,79.9714202880859,0.332788020372391,4.22801399230957,0.993219435214996,5.16219615936279,0.0,-0.356642156839371,34.6786918640137,0.778036177158356,5.40672016143799,0.0,58.1767959594727,3.99592351913452,0.0519969090819359,0.4352146089077,0.0612847097218037,71.5603637695312,1015.08001708984,2.63785648345947,0.0,98.3399963378906,2.49331903457642,0.0,1.59174394607544,-0.257325053215027,0.0641500279307365,7.92000007629395,0.608359217643738,0.0,4.15879011154175,0.665651738643646
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,2.5980761051178,0.0,0.0,1.90012776851654,0.0,0.5,29.0,0.0,1.19230616092682,40.4599990844727,0.341715097427368,31.687198638916,0.222692251205444,0.376418590545654,0.0,0.878310084342957,0.0,-0.120417557656765,12.5193958282471,0.679505407810211,0.0,0.0,39.4321250915527,0.0,-0.170003339648247,0.0,0.119563356041908,23.5919132232666,39.0499992370605,0.0,0.0,0.0,1.65470051765442,0.0,0.0,0.0,0.0,1.85185182094574,0.866025388240814,2.0,2.66666674613953,0.0
+InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,3.77863430976868,0.100000001490116,5.75777912139893,0.78316992521286,4.09288930892944,0.94494080543518,571.0,7.11354064941406,1.30600559711456,,0.883558392524719,45.5127906799316,0.0960598140954971,1.75068759918213,2.71335864067078,4.01658630371094,1.04004192352295,-0.67130446434021,41.0039138793945,0.809091866016388,1.84213149547577,0.0,52.375301361084,2.71217250823975,0.523445844650269,0.07408207654953,-0.682976067066193,57.1450538635254,1559.11999511719,1.7058641910553,0.0,58.1687660217285,2.3205931186676,2.0,0.910924196243286,0.774102389812469,0.0,10.518627166748,0.343443363904953,1.0,6.84297513961792,0.264858663082123
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,2.80429005622864,0.0,21.8486289978027,0.546148478984833,1.28489828109741,0.0,638.0,13.3651676177979,1.15266513824463,,0.433755367994308,27.3564777374268,0.0529237762093544,1.40609633922577,0.0,4.38994264602661,0.0,-0.216624513268471,28.2433586120605,0.754121899604797,1.45897471904755,0.0,37.5172233581543,2.9847207069397,-0.0241902191191912,0.0958543494343758,0.0597036592662334,36.5169448852539,1752.05004882812,2.08001637458801,0.0,28.5751724243164,1.22850155830383,1.0,1.14152884483337,-0.114233329892159,0.0,9.62975788116455,0.201184466481209,0.0,5.7619047164917,0.297409504652023
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,2.77902126312256,1.5,4.34811925888062,1.09271574020386,0.333333343267441,0.5,274.0,5.46568870544434,1.58301293849945,103.730003356934,0.454891264438629,34.0105018615723,0.0124225998297334,2.44412589073181,0.63245552778244,4.27851963043213,0.825481832027435,-0.347947120666504,33.4600944519043,0.808262467384338,1.97632420063019,0.0,41.8285140991211,3.24698185920715,0.308358460664749,0.0237628296017647,-0.193633466959,39.6421890258789,718.080017089844,1.36853063106537,1.0,37.3202018737793,1.63090085983276,2.0,0.787162601947784,-0.044901080429554,0.0,7.55555534362793,0.16666667163372,0.0,5.26748991012573,0.107038088142872
+InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,8.00644397735596,0.0,0.200000002980232,1.83852887153625,13.4611682891846,0.0,566.0,6.09323167800903,2.95671677589417,26.2999992370605,0.867011725902557,46.7760009765625,0.362099081277847,2.85223865509033,6.60259008407593,4.86746454238892,0.5,-0.373398035764694,35.0205078125,0.902719557285309,3.14197707176208,0.0,58.5799865722656,2.70314836502075,0.00934505928307772,0.567346453666687,-0.103439927101135,72.014289855957,1062.09997558594,1.76588320732117,0.0,56.5101928710938,4.02894496917725,1.0,0.955172955989838,0.0371392406523228,0.496193736791611,8.02469158172607,1.49606931209564,0.0,4.6094183921814,1.37877488136292
+InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,4.05813121795654,0.0,3.41702961921692,0.780680179595947,11.302638053894,0.94494080543518,240.0,15.299859046936,1.73547291755676,,0.480063945055008,23.1854400634766,0.18280827999115,2.52521157264709,2.21649074554443,4.06366586685181,0.0,-0.136390775442123,23.0766162872314,0.64676296710968,3.61139154434204,0.0,36.0973320007324,3.04266119003296,-0.0201221220195293,0.190698266029358,-0.324326545000076,40.6512336730957,883.049987792969,2.40812182426453,0.0,39.4492454528809,1.73618686199188,2.0,1.54974961280823,0.262444376945496,0.0,5.080078125,0.53572005033493,1.0,2.27555561065674,0.481190651655197
+InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,5.18725872039795,0.0,2.38110160827637,1.04977834224701,5.9572377204895,0.650697648525238,251.0,5.42803478240967,2.35481786727905,,0.539413750171661,22.4033718109131,0.465007752180099,2.13377785682678,5.03355169296265,3.45281791687012,0.0,-0.28415858745575,21.99338722229,0.923852026462555,1.98741912841797,0.0,34.1798667907715,1.81507468223572,0.011766810901463,0.128915131092072,0.0456334538757801,36.9275665283203,883.059997558594,1.07149112224579,0.0,32.0934295654297,1.95773088932037,2.0,0.590678095817566,-0.185609415173531,0.0833333358168602,5.78000020980835,1.09384369850159,1.0,2.88000011444092,0.557809770107269
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,2.20885157585144,0.0,2.57512259483337,0.564040184020996,3.53277564048767,0.0,134.0,6.87156677246094,1.27638912200928,,0.145797193050385,20.2077178955078,0.123296104371548,2.11804819107056,1.80720400810242,3.16962599754333,0.0,-0.120427832007408,19.5304851531982,0.883088409900665,2.40331554412842,0.0,30.9512157440186,2.59290361404419,0.0696611776947975,0.33001434803009,-0.0235239528119564,27.1199321746826,420.040008544922,1.63940167427063,0.0,18.1704959869385,0.816229462623596,0.0,0.989389538764954,0.00887194089591503,0.196418553590775,3.0,0.247525274753571,0.0,1.171875,0.739593327045441
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.577350258827209,0.5,0.0,0.102062076330185,0.0,0.0,29.0,0.0,0.20412415266037,59.0,0.465965896844864,13.9738206863403,0.0,0.102062076330185,0.0,1.0,1.0,-0.445845037698746,12.9699382781982,0.649633347988129,0.0,0.0,10.481086730957,0.25,0.371464520692825,0.0,-0.193221598863602,5.32836771011353,114.040000915527,0.0,0.0,1.0,0.288675129413605,1.0,0.0,0.0346191860735416,0.0,3.20000004768372,0.0,0.0,3.0,0.0
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,4.3791937828064,0.0,9.9319200515747,0.816502928733826,2.78208088874817,0.333333343267441,320.0,15.5791988372803,1.5047060251236,46.5299987792969,0.428665369749069,38.7489128112793,0.145252838730812,1.81020605564117,0.91774445772171,3.59878826141357,0.81649661064148,-0.195726826786995,27.2318420410156,0.765391290187836,2.07993912696838,0.0,41.5739707946777,2.27206492424011,-0.0870365798473358,0.0907718539237976,0.123690098524094,47.3447151184082,876.049987792969,1.59427058696747,0.0,41.5527610778809,1.66637456417084,1.0,0.945567429065704,0.0194542463868856,0.0,7.51300716400146,0.733301997184753,1.0,3.85484838485718,0.25
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.44017744064331,0.0,12.4071960449219,0.220051839947701,2.38110160827637,0.0,151.0,11.3998241424561,0.491756230592728,20.2299995422363,0.0548681356012821,13.7744693756104,0.0426901616156101,0.650328814983368,0.0,1.9888436794281,0.0,-0.0177934914827347,14.3320922851562,0.730737566947937,0.685604989528656,,18.6641845703125,1.3354606628418,-0.00858548190444708,0.0423489958047867,-0.00100874260533601,17.9962768554688,420.010009765625,0.861140131950378,,13.9962759017944,0.538451671600342,,0.345625728368759,-4.63296273665037e-05,0.0,4.48148155212402,0.164266422390938,,2.26843094825745,0.190371423959732
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,2.48169636726379,0.0,0.5,0.522541344165802,4.38093566894531,0.0,168.0,5.60977554321289,1.13498711585999,41.8199996948242,0.2834792137146,15.9089260101318,0.144337564706802,1.19711399078369,6.93853282928467,2.30096840858459,0.5,-0.261209905147552,15.3286466598511,0.905209958553314,1.24140799045563,0.0,21.5455856323242,1.20593225955963,0.193345576524734,0.0710051730275154,-0.0716546773910522,20.8266448974609,659.030029296875,0.64602142572403,0.0,15.9928302764893,1.156653881073,0.0,0.362743228673935,-0.0173166077584028,0.0,5.18559551239014,0.272165536880493,1.0,3.27272725105286,0.205950379371643
+InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,3.52830648422241,0.0,0.0,1.66592991352081,1.19055080413818,0.0,182.0,0.0,2.49291849136353,,0.280997186899185,23.3421745300293,0.494389832019806,2.29290461540222,4.44104909896851,3.26831603050232,0.0,-0.249642416834831,20.1949462890625,0.800530791282654,2.24835228919983,0.0,32.3356399536133,1.75066792964935,0.231188908219337,0.146628126502037,-0.175473555922508,31.3670425415039,814.059997558594,1.0059118270874,0.0,23.5804290771484,2.10518193244934,0.0,0.732898950576782,0.048837698996067,0.117851130664349,4.88842964172363,0.665320515632629,1.0,3.22560000419617,0.31812247633934
+InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,2.28725790977478,0.0,0.5,0.550634443759918,4.38093566894531,0.0,197.0,5.60977554321289,1.44158387184143,67.120002746582,0.299844205379486,23.036678314209,0.176776692271233,2.15218544006348,6.31559371948242,3.09059166908264,0.5,-0.271539956331253,19.6682167053223,0.813110589981079,1.83192503452301,1.0,25.8851547241211,2.20429730415344,0.20555567741394,0.0756873562932014,-0.0877036303281784,29.505786895752,690.039978027344,0.854770064353943,0.0,21.6626148223877,1.10028660297394,0.0,0.55296003818512,-0.0316442996263504,0.0,5.91499996185303,0.19245009124279,1.0,3.5,0.189678534865379
+InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,5.39512586593628,0.0,3.43386721611023,1.98922491073608,7.90559387207031,0.200000002980232,520.0,12.9147500991821,2.16961765289307,62.1300010681152,0.423524558544159,30.0433826446533,0.255401641130447,2.81161236763,11.8224210739136,4.23605346679688,0.31622776389122,-0.223879605531693,30.1869125366211,0.759441494941711,2.9533519744873,0.0,44.7647819519043,2.94691467285156,-0.0263460818678141,0.106045968830585,0.110904671251774,49.259334564209,2434.05004882812,1.63872146606445,0.0,49.8128623962402,3.15124535560608,1.0,0.856932818889618,-0.155965179204941,0.0,9.66686534881592,0.788837313652039,1.0,5.9903998374939,0.330804079771042
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,1.47827804088593,0.0,1.65096366405487,0.244108095765114,1.65096366405487,0.0,67.0,5.85380077362061,0.342518478631973,72.2699966430664,0.09298737347126,10.4944448471069,0.0215165745466948,0.306271016597748,0.0,1.05158722400665,0.0,-0.0189520716667175,9.66446208953857,0.612350344657898,0.298112750053406,0.0,13.3289251327515,0.572996973991394,-0.0267242919653654,0.0385360643267632,-0.000209629492019303,11.8823909759521,217.029998779297,0.32458508014679,0.0,5.02445030212402,0.760079681873322,0.0,0.0909610167145729,-0.0197017807513475,0.0,2.72222232818604,0.16666667163372,1.0,1.70414197444916,0.20412415266037
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,3.81979632377625,0.0,4.35397911071777,1.70994091033936,2.10257887840271,0.0,305.0,8.45763683319092,1.63339912891388,,0.467361837625504,30.3416557312012,0.206168875098228,1.64580571651459,3.04879641532898,3.24919033050537,0.333333343267441,-0.246836364269257,25.1389274597168,0.804473996162415,1.83555817604065,0.0,37.5021171569824,1.95267963409424,-0.0536391399800777,0.072150856256485,0.114303968846798,35.7742614746094,1301.06005859375,1.24813079833984,0.0,32.7127952575684,2.32824087142944,1.0,0.681388914585114,-0.071491114795208,0.144337564706802,6.84000015258789,0.636082768440247,0.0,4.4963264465332,0.249296993017197
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,4.40923833847046,0.0,5.15518665313721,0.779419720172882,4.11402320861816,0.0,276.0,11.1995935440063,1.81168293952942,,0.554324805736542,40.0660972595215,0.209694892168045,2.30941414833069,0.0,3.95567321777344,0.0,-0.29144275188446,26.4794769287109,0.760765790939331,2.41049361228943,0.0,43.6569976806641,2.63085842132568,0.0519745349884033,0.240140870213509,-0.0421551801264286,48.1667518615723,558.070007324219,1.58332753181458,0.0,43.877857208252,2.36467933654785,1.0,0.923632979393005,-0.0978613793849945,0.078567422926426,5.78000020980835,0.786957681179047,0.0,3.19113564491272,0.521960139274597
+InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,2.86154723167419,0.0,3.30192732810974,0.576769828796387,0.793700516223907,0.94494080543518,198.0,5.78095483779907,0.914551973342896,110.360000610352,0.446834176778793,24.9456043243408,0.0768570229411125,0.938388526439667,0.696238338947296,2.2693989276886,0.94494080543518,-0.346990346908569,25.2246952056885,0.601914286613464,0.918458342552185,0.0,30.9348983764648,1.31902575492859,0.282069772481918,0.0401238948106766,-0.266479015350342,31.6079387664795,415.070007324219,0.836329340934753,0.0,25.9285545349121,1.77216470241547,2.0,0.424434900283813,0.182552009820938,0.0,5.36507940292358,0.348461717367172,1.0,3.81096410751343,0.125
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,4.55821561813354,0.0,6.87475109100342,0.99232703447342,10.8713521957397,0.25,534.0,20.3441314697266,2.01674127578735,26.0200004577637,0.530870735645294,52.1271514892578,0.194404438138008,2.89702010154724,0.0,4.88291597366333,0.0,-0.231393575668335,35.8764953613281,0.822453916072845,3.62283039093018,0.0,55.3923835754395,3.45775604248047,0.0137826073914766,0.147059231996536,-0.0387717559933662,66.8488464355469,1031.08996582031,2.33010578155518,0.0,73.7549896240234,1.92723095417023,1.0,1.30397474765778,-0.0562202110886574,0.0,9.0,0.486467778682709,1.0,4.54321002960205,0.482073456048965
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,1.04044008255005,0.0,1.65096366405487,0.120451420545578,1.0,0.0,69.0,2.62074136734009,0.184552550315857,,0.282010853290558,10.8544330596924,0.0144337564706802,0.146361693739891,0.0,0.805794417858124,0.0,-0.122748136520386,10.1630182266235,0.846967399120331,0.10611267387867,0.0,12.8826694488525,0.421376675367355,-0.139307796955109,0.00962250493466854,0.0910447984933853,10.9379043579102,124.040000915527,0.224254429340363,0.0,6.41173124313354,0.5,0.0,0.055412694811821,0.0637135580182076,0.0,3.23966932296753,0.16666667163372,1.0,2.0,0.0589255653321743
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,2.51063656806946,1.5,0.0,0.358251690864563,0.5,0.16666667163372,159.0,2.0,0.567122519016266,87.1600036621094,0.707244455814362,23.8827476501465,0.0,0.595967471599579,2.42946577072144,1.61650276184082,1.85314404964447,-0.682332277297974,24.4017448425293,0.928976655006409,0.453180849552155,0.0,28.0992603302002,0.77428275346756,0.625794887542725,0.0,-0.375981628894806,24.308967590332,547.070007324219,0.351152956485748,1.0,20.3976039886475,1.50412690639496,1.0,0.093300461769104,0.160854041576385,0.0,6.47750854492188,0.0,1.0,5.48096895217896,0.0
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,1.33333337306976,0.0,0.0,0.222420245409012,1.0,0.5,24.0,0.0,0.229144126176834,37.2999992370605,0.19309838116169,7.54893827438354,0.0322748608887196,0.0,2.82842707633972,0.36509120464325,0.0,-0.112960740923882,5.66418409347534,0.651228606700897,0.0,0.0,7.43865299224854,0.0,0.0317592620849609,0.0,-0.015347714535892,5.32836771011353,91.0199966430664,0.0,0.0,0.0,0.666666686534882,1.0,0.0,0.0,0.0,2.22222232818604,0.333333343267441,1.0,3.0,0.0
+InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,5.04940223693848,0.16666667163372,16.7580299377441,0.82171767950058,3.57736825942993,0.25,740.0,17.7196140289307,1.6135162115097,67.870002746582,0.590445935726166,31.8178520202637,0.164198160171509,2.05933499336243,1.67667174339294,4.48398685455322,0.934275984764099,-0.346078157424927,33.8510971069336,0.87953907251358,2.18212008476257,0.0,50.0887145996094,2.94642210006714,0.0550541058182716,0.142841443419456,-0.00748017523437738,52.2511749267578,1645.06005859375,1.88280165195465,0.0,44.5907783508301,1.98792779445648,2.0,0.90139901638031,0.042696014046669,0.0680413842201233,9.42768573760986,0.690704941749573,0.0,4.85492658615112,0.822353780269623
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,6.20348310470581,0.608220219612122,4.53731298446655,0.889720618724823,9.6194190979004,1.19526600837708,724.0,16.348331451416,1.52536106109619,95.9700012207031,1.03656268119812,49.0001564025879,0.135352298617363,1.61464357376099,3.19724225997925,4.08555507659912,2.51648926734924,-0.5497105717659,39.6269454956055,0.885556697845459,1.80683732032776,0.0,63.1279373168945,2.47410488128662,0.0704896375536919,0.0817336365580559,0.194837480783463,66.6871337890625,1279.11999511719,1.63108313083649,0.0,62.3091430664062,3.42946171760559,4.0,0.844091057777405,-0.683186411857605,0.0,11.9234399795532,1.0053938627243,0.0,7.77520656585693,0.276854544878006
+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%2C1-4H3,3.07915759086609,1.31556057929993,0.685006737709045,2.54792833328247,1.65096366405487,0.200000002980232,251.0,3.79021191596985,4.71259880065918,138.259994506836,0.866661727428436,41.552734375,0.0416666679084301,5.73584890365601,2.60027813911438,7.77814102172852,1.92224907875061,-0.566419005393982,38.9669189453125,0.968198120594025,5.20302581787109,1.0,51.7453994750977,4.95241498947144,0.359758257865906,0.0,-0.214574784040451,46.610107421875,1027.08996582031,3.24008440971375,1.0,44.8924179077148,1.61782073974609,2.0,1.84157657623291,-0.477301210165024,0.0,9.83364868164062,0.117851130664349,0.0,7.37279987335205,0.0
+InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,7.37378025054932,0.851422488689423,7.47904920578003,1.20629966259003,8.31306457519531,0.474957138299942,942.0,19.9385013580322,2.29267644882202,61.2700004577637,1.50276494026184,54.7201347351074,0.179244458675385,3.31564044952393,2.99214935302734,5.64628505706787,2.31107211112976,-1.14837682247162,47.707202911377,0.79867160320282,3.93529915809631,0.0,78.8950500488281,4.06683444976807,0.592566967010498,0.289937257766724,-0.322976619005203,81.6365661621094,1876.14001464844,2.83736801147461,0.0,87.1247100830078,4.07515811920166,3.0,1.75611245632172,0.309784680604935,0.0680413842201233,11.6230964660645,0.834531307220459,0.0,6.11248207092285,0.912098109722137
+InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,5.23882532119751,0.090909093618393,3.96540641784668,0.876264572143555,5.50270652770996,1.42381393909454,559.0,6.484206199646,1.61584210395813,149.059997558594,0.9834765791893,39.5745086669922,0.159439206123352,2.03703379631042,5.78296089172363,4.00885057449341,1.35477125644684,-0.835586965084076,40.5504531860352,0.848129153251648,2.33739638328552,0.0,53.8659400939941,2.58945727348328,0.859729170799255,0.0587199702858925,-0.780903875827789,61.153377532959,1323.11999511719,1.67014670372009,0.0,66.054069519043,2.62773132324219,3.0,0.798663198947906,0.325235694646835,0.0,10.15625,0.661163151264191,1.0,5.9903998374939,0.245216801762581
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,1.88995587825775,0.0,6.40992593765259,0.461833924055099,1.5,0.0,149.0,6.68071794509888,0.842932224273682,20.3099994659424,0.251544624567032,22.8472099304199,0.104700192809105,1.24959719181061,2.88449907302856,2.16240191459656,0.0,-0.114660739898682,16.7823848724365,0.783652007579803,1.35759699344635,0.0,21.6682224273682,1.51186549663544,-0.0649284422397614,0.0143443830311298,0.0821291282773018,25.370813369751,602.030029296875,0.900659799575806,0.0,24.3980274200439,0.846813380718231,1.0,0.289362192153931,-0.018947271630168,0.0,5.77777767181396,0.245234087109566,0.0,3.27272725105286,0.0589255653321743
+InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,1.64910209178925,0.0,2.33481526374817,0.4567950963974,2.18224716186523,0.5,155.0,7.61591911315918,0.613013684749603,46.5299987792969,0.397545427083969,23.0361614227295,0.0340206921100616,0.746724545955658,1.70914804935455,1.7232232093811,0.666666686534882,-0.165969803929329,16.2801055908203,0.735369265079498,0.744565606117249,0.0,23.3384037017822,1.14091062545776,-0.149943381547928,0.0611544251441956,0.153265193104744,21.4486885070801,328.040008544922,0.62962019443512,0.0,15.8997507095337,1.09929239749908,1.0,0.338086396455765,-0.0542883723974228,0.0,5.02422142028809,0.117851130664349,1.0,3.70370364189148,0.184195280075073
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,1.94407677650452,0.0,1.31037068367004,0.274059772491455,0.5,0.721124768257141,109.0,2.94168281555176,0.610594511032104,83.870002746582,0.329452127218246,15.4033708572388,0.0653902590274811,0.77232825756073,1.15470051765442,1.54469537734985,0.0,-0.152269244194031,14.4361352920532,0.923176229000092,0.638434052467346,0.0,19.4878330230713,0.978368282318115,-0.0802217423915863,0.0674257501959801,0.165720090270042,18.183126449585,493.059997558594,0.458048462867737,0.0,16.5980396270752,0.84120112657547,2.0,0.147138029336929,-0.0880926698446274,0.096225045621395,4.296875,0.287863373756409,1.0,2.25,0.322104275226593
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.813052535057068,0.0,13.9952611923218,0.16666667163372,0.5,0.0,174.0,8.07939052581787,0.27578341960907,12.0299997329712,0.0349450334906578,13.3599882125854,0.0,0.359116762876511,0.0,1.83625328540802,0.0,-0.0157572962343693,14.3323707580566,0.814537286758423,0.364411175251007,,17.6647415161133,1.20963907241821,-0.00495727034285665,0.0320750139653683,0.00224458891898394,14.664740562439,469.010009765625,0.78468644618988,,10.3323707580566,0.40824830532074,,0.286372244358063,0.000875008758157492,0.0,5.02422142028809,0.0,,3.0,0.144337564706802
+InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,4.7294659614563,0.0,6.34884834289551,0.895032346248627,2.06597971916199,0.0,385.0,10.6419916152954,1.84633195400238,,0.653690218925476,28.7750473022461,0.329681694507599,2.38298010826111,2.95115184783936,3.36422657966614,0.16666667163372,-0.525439500808716,26.4063720703125,0.744497060775757,2.44432497024536,0.0,44.1802024841309,2.23994755744934,0.308598518371582,0.0348516218364239,-0.154609903693199,40.0668334960938,982.070007324219,1.30102252960205,0.0,41.258659362793,2.93835973739624,0.0,0.637437582015991,0.0988806784152985,0.0,7.2664361000061,0.859116733074188,1.0,4.5211181640625,0.151623263955116
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,6.19452524185181,0.608220219612122,4.66856145858765,0.889720618724823,9.3962516784668,1.19526600837708,762.0,16.4123420715332,1.51725947856903,95.9700012207031,1.03641247749329,49.0001564025879,0.135352298617363,1.67334222793579,3.16729068756104,4.06935214996338,2.51648926734924,-0.550332844257355,39.6269454956055,0.868807017803192,1.86251759529114,0.0,63.1279373168945,2.53913331031799,0.0694577023386955,0.0817336365580559,0.209552764892578,66.6871337890625,1279.11999511719,1.62229692935944,0.0,63.9287872314453,3.42946171760559,4.0,0.777594983577728,-0.626372039318085,0.0,11.9234399795532,1.0053938627243,0.0,7.77520656585693,0.276854544878006
+InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,2.72371745109558,0.0,6.41050004959106,0.503632485866547,3.83851957321167,0.16666667163372,250.0,12.629186630249,1.15082085132599,52.9000015258789,0.409995883703232,29.98166847229,0.088229551911354,1.68115019798279,3.88363003730774,3.31982350349426,0.0,-0.245332449674606,23.4468479156494,0.695785462856293,2.12728905677795,0.0,30.7475833892822,2.22554612159729,0.0765572935342789,0.0447789765894413,-0.0837278589606285,37.5338325500488,1301.05004882812,1.53277182579041,0.0,38.8378868103027,1.22447776794434,1.0,0.855477392673492,0.0726971924304962,0.0,9.1065092086792,0.252697080373764,1.0,5.05785131454468,0.135508760809898
+InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,3.62196135520935,0.0,8.41708183288574,2.23130679130554,2.26617860794067,0.0,437.0,12.8862371444702,2.30519413948059,,0.264223396778107,23.1344566345215,0.25,3.06555581092834,6.22988271713257,4.46923065185547,0.0,-0.130347147583961,24.1627388000488,0.641213655471802,2.87281560897827,0.0,34.8269233703613,3.48198366165161,-0.121629260480404,0.11590538173914,0.126548826694489,31.2182064056396,2674.02001953125,2.00089740753174,0.0,27.4982776641846,2.78463673591614,0.0,1.47243213653564,0.00228667072951794,0.0,7.71349859237671,0.433012694120407,0.0,5.86419773101807,0.284787505865097
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,2.39749026298523,0.0,0.142857149243355,1.04173386096954,1.5,0.0,214.0,1.63976919651031,0.906518399715424,84.2699966430664,0.453916877508163,25.8726825714111,0.0,1.14153695106506,2.13413596153259,2.19350671768188,0.0,-0.367327481508255,19.7797756195068,0.875072181224823,1.02706205844879,0.0,30.235387802124,1.47768831253052,0.345910608768463,0.0433563962578773,-0.34142929315567,26.4238719940186,849.070007324219,0.838843941688538,0.0,28.9024486541748,1.90403020381927,0.0,0.592630088329315,0.174907580018044,0.0,6.07438039779663,0.0,0.0,4.81663513183594,0.164266422390938
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,1.43566012382507,0.5,2.70865225791931,2.19089031219482,0.0,0.0,180.0,0.0,3.29203581809998,110.959999084473,0.323851048946381,39.5826110839844,0.0,4.97582483291626,0.0,7.97686815261841,0.0,-0.247291162610054,35.3139381408691,0.787085592746735,4.23374700546265,2.0,42.5378799438477,6.64284229278564,0.179173097014427,0.0,-0.112907931208611,35.5415649414062,842.059997558594,4.66457080841064,1.0,32.2320251464844,0.926776707172394,0.0,3.33097386360168,-0.0558276250958443,0.0,8.31999969482422,0.0,0.0,7.03999996185303,0.0
+InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,4.82877683639526,0.0,6.37440586090088,1.94124782085419,5.44454526901245,0.200000002980232,538.0,15.0729455947876,2.01114583015442,49.4099998474121,0.322954326868057,28.268913269043,0.211340844631195,2.46924066543579,8.51844596862793,4.18027067184448,0.0,-0.165367648005486,28.5227279663086,0.758459031581879,2.59573793411255,0.0,42.1005973815918,2.80828523635864,-0.0327445641160011,0.0936713963747025,0.110887348651886,44.2630577087402,2375.0400390625,1.67344260215759,0.0,43.6504020690918,3.02683663368225,2.0,0.956637501716614,-0.0961226150393486,0.0,9.46745586395264,0.635670959949493,0.0,6.26086950302124,0.282404571771622
+InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,2.29958534240723,0.16666667163372,7.10457706451416,0.465428918600082,3.73671245574951,0.125,458.0,13.166036605835,0.624083042144775,83.6399993896484,0.545628249645233,25.8178520202637,0.0,0.76693993806839,2.26892328262329,2.66047382354736,1.07456994056702,-0.497649103403091,25.6572933197021,0.70957213640213,0.719523727893829,0.0,35.0917282104492,1.70881175994873,0.366854697465897,0.0639632046222687,-0.153221637010574,31.6538467407227,1059.06005859375,1.01166152954102,0.0,31.0374031066895,1.47839784622192,0.0,0.466844409704208,0.0559629127383232,0.0,9.33333301544189,0.0,2.0,6.57439422607422,0.260110020637512
+InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,2.53502583503723,0.25,15.9496774673462,0.434377789497375,4.32963848114014,1.18558597564697,669.0,9.08999061584473,0.792209148406982,,0.743053436279297,28.6468143463135,0.0723477751016617,0.89466255903244,0.3462053835392,4.4690318107605,2.21305155754089,-0.245461076498032,26.6567363739014,0.679792821407318,0.784355700016022,0.0,33.7595710754395,2.88983988761902,-0.271552234888077,0.0768247172236443,0.193350970745087,34.8611717224121,2812.06005859375,1.71282732486725,0.0,28.5377655029297,1.08861255645752,1.0,0.997945070266724,-0.0558077432215214,0.096225045621395,13.2366228103638,0.310875236988068,3.0,9.33333301544189,0.302175432443619
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,3.41257619857788,1.5,0.814325273036957,1.25119972229004,1.5,0.0,263.0,3.68766331672668,2.28161263465881,,0.630293905735016,34.1815376281738,0.0223606806248426,2.32910418510437,3.75565123558044,4.94086647033691,0.0,-0.594588577747345,34.3502769470215,0.808659493923187,1.64248430728912,0.0,43.5255737304688,2.33266687393188,0.608582198619843,0.0267812851816416,-0.537240862846375,40.5818176269531,1179.07995605469,1.20343482494354,1.0,37.3143653869629,1.75290930271149,0.0,0.83614456653595,0.347196072340012,0.0,7.69526624679565,0.0833333358168602,0.0,4.79500532150269,0.155437618494034
+InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,2.97524309158325,0.57235711812973,10.1172294616699,0.475062340497971,5.47991371154785,0.0,411.0,15.3845834732056,1.01732325553894,57.1199989318848,0.578891754150391,26.4578647613525,0.0889378562569618,1.24769401550293,4.02949333190918,3.31057119369507,0.825481832027435,-0.294385731220245,26.7122039794922,0.869755446910858,1.31916546821594,0.0,34.2655754089355,2.13542151451111,-0.0486200042068958,0.072648748755455,0.0168191213160753,38.7602233886719,1343.05004882812,1.35917091369629,0.0,37.5345993041992,1.07690334320068,1.0,0.665517926216125,0.157876223325729,0.0,10.0957336425781,0.337673097848892,0.0,5.5,0.249296993017197
+InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,2.90192127227783,1.85314404964447,0.766309440135956,1.08899080753326,1.5,0.0,246.0,4.24583578109741,1.9523332118988,,0.703675091266632,33.596019744873,0.0,1.91710007190704,2.74012207984924,4.40957260131836,0.0,-0.591143727302551,33.5159034729004,0.801019847393036,1.33725345134735,0.0,41.8570594787598,1.98976969718933,0.528901278972626,0.0219913199543953,-0.573728740215302,37.747444152832,919.080017089844,1.13548028469086,1.0,34.4238166809082,1.5391491651535,0.0,0.719065248966217,0.481390625238419,0.0,7.55555534362793,0.0,0.0,4.89795923233032,0.144337564706802
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.696923434734344,0.0,3.38654565811157,0.357052594423294,0.0,0.0,182.0,1.85053586959839,0.281341820955276,45.060001373291,0.393509566783905,15.2689142227173,0.0,0.219351127743721,0.57235711812973,1.44579076766968,0.5,-0.335675239562988,13.8272018432617,0.763907432556152,0.134424358606339,0.0,15.5458631515503,0.800631642341614,0.228386446833611,0.0,-0.133871123194695,12.8269233703613,868.039978027344,0.400243699550629,0.0,11.5224494934082,0.696923434734344,0.0,0.178874224424362,0.0970382541418076,0.0,8.59171581268311,0.0,1.0,9.91735553741455,0.0
+InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,1.93999695777893,0.0,6.00548505783081,0.242897748947144,1.65096366405487,0.890898704528809,233.0,8.56995296478271,0.482632219791412,95.8600006103516,0.452524721622467,21.592321395874,0.0294329449534416,0.582626938819885,0.0,1.95212042331696,0.868474066257477,-0.139201119542122,19.9338550567627,0.751343667507172,0.633457720279694,0.0,24.9300384521484,1.23621702194214,-0.201133251190186,0.0326073467731476,0.185668662190437,26.5386943817139,689.070007324219,0.820564091205597,0.0,23.7087574005127,0.833333313465118,2.0,0.435204148292542,-0.107257477939129,0.0,8.16326522827148,0.25,2.0,5.01760005950928,0.135508760809898
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,1.23289024829865,0.0,3.96540641784668,0.723287105560303,1.88988161087036,0.0,87.0,5.24148273468018,1.08230459690094,79.9300003051758,0.0788777470588684,22.6154937744141,0.0510310381650925,1.64560723304749,0.0,2.80100440979004,0.0,-0.0670983344316483,16.3417263031006,0.843248665332794,1.70644152164459,1.0,29.0266227722168,2.28867197036743,0.0322421565651894,0.27322855591774,-0.00359984207898378,18.011510848999,234.029998779297,1.49891066551208,0.0,11.1755409240723,0.622008442878723,0.0,0.654291927814484,-0.000906560278963298,0.096225045621395,2.55999994277954,0.0833333358168602,0.0,1.24099719524384,0.398271471261978
+InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,8.81329822540283,0.5,0.333333343267441,2.58697009086609,3.30192732810974,0.0,233.0,3.61440801620483,9.08245372772217,52.5999984741211,0.576154470443726,73.7276840209961,2.7034707069397,15.621696472168,0.0,8.65906715393066,1.0,-0.269755870103836,41.0438079833984,0.601404964923859,24.7674980163574,0.0,78.3642349243164,6.34332323074341,0.220078513026237,2.00970911979675,-0.249364987015724,150.923797607422,387.100006103516,4.55907297134399,0.0,116.366928100586,2.68506097793579,1.0,3.02201986312866,-0.13114607334137,0.0833333358168602,3.79985380172729,2.39035105705261,0.0,1.27999997138977,2.0660080909729
+InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,4.5581202507019,0.333333343267441,4.62235593795776,1.03127980232239,6.65250492095947,1.42381393909454,642.0,12.0524072647095,1.5876008272171,144.960006713867,0.937405407428741,40.2145195007324,0.120112083852291,2.12308406829834,3.20187377929688,4.45881652832031,1.40261256694794,-0.605405449867249,42.0518951416016,0.777336597442627,2.16368913650513,0.0,54.3676795959473,2.91389632225037,0.329416751861572,0.09514681994915,-0.195908635854721,56.9344596862793,1548.10998535156,1.62744808197021,0.0,64.0801010131836,2.81438660621643,3.0,0.92382663488388,-0.171052351593971,0.144337564706802,9.87128162384033,0.428855359554291,1.0,6.25,0.405420333147049
+InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,3.9933443069458,1.47470700740814,1.69931519031525,1.51140880584717,4.08755731582642,0.0,479.0,6.61022710800171,2.61995220184326,,0.847825825214386,40.7304763793945,0.110842280089855,4.07311487197876,3.81720590591431,6.5478982925415,0.689297556877136,-0.593276083469391,41.3741683959961,0.80502849817276,4.07837963104248,0.0,54.9052658081055,5.16771030426025,0.409922629594803,0.192579939961433,-0.496214866638184,53.6489486694336,2257.10009765625,2.78211879730225,1.0,55.4028015136719,2.07172155380249,1.0,1.99843728542328,0.368841022253036,0.096225045621395,9.08734703063965,0.27578341960907,0.0,5.25,0.4231236577034
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,1.94990611076355,0.0,0.0,1.64897918701172,0.0,0.0,135.0,0.333333343267441,1.82388865947723,79.4800033569336,0.290997445583344,20.3966674804688,0.0,1.03849744796753,0.961124539375305,2.37295699119568,0.5,-0.213393092155457,16.0557765960693,0.87090128660202,0.300362586975098,1.0,21.5552196502686,0.442390441894531,0.0626395270228386,0.0,0.0446662381291389,16.3555641174316,493.049987792969,0.196669667959213,0.0,12.0512313842773,1.49578189849854,0.0,0.120067939162254,-0.0251282285898924,0.0,5.61224508285522,0.0,1.0,6.25,0.0
+InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,0.81649661064148,0.0,0.0,0.115470051765442,2.38110160827637,0.25,222.0,1.70914804935455,0.118306443095207,,0.409628808498383,26.1166439056396,0.0,0.088967464864254,4.05589056015015,0.6363884806633,0.0,-0.317817628383636,23.6932239532471,0.968308925628662,0.0860826075077057,0.0,39.5535697937012,0.31819424033165,0.284503877162933,0.01490711979568,-0.255518347024918,37.7505989074707,953.070007324219,0.185819894075394,0.0,34.6328277587891,0.577350258827209,1.0,0.0298142395913601,0.0617328770458698,0.0,4.59183692932129,0.0,1.0,2.55999994277954,0.16666667163372
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,0.0,0.0,0.0,0.0,1.5,9.0,0.0,0.0,57.2000007629395,0.193335801362991,49.5814971923828,0.0,0.0,0.0,0.0,0.0,-0.145001843571663,26.5859260559082,,0.0,0.0,5.32340717315674,0.0,0.0483339503407478,0.0,0.0,0.0,3.03999996185303,0.0,0.0,0.0,0.577350258827209,2.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,0.0
+InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,4.61527395248413,0.0,0.814325273036957,1.80359256267548,4.64039134979248,1.44224953651428,279.0,6.73137187957764,2.04905915260315,80.3099975585938,0.174059242010117,25.1778411865234,0.303791433572769,2.01285099983215,6.42411088943481,3.35925102233887,0.0,-0.00600162800401449,23.878604888916,0.874878644943237,2.40606212615967,0.0,35.206787109375,1.82914900779724,-0.068744421005249,0.0394672341644764,-0.0349917598068714,37.5400085449219,1344.06994628906,1.37451136112213,0.0,40.3938865661621,2.87395310401917,4.0,0.86203408241272,0.0696978643536568,0.0,7.51300716400146,0.816289365291595,0.0,5.0,0.131211519241333
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,3.23994326591492,0.650697648525238,0.0,2.52608823776245,0.5,0.0,220.0,0.81649661064148,4.84628915786743,,0.716129004955292,43.8515243530273,0.0395284704864025,4.73431158065796,1.22054314613342,8.24663734436035,0.57235711812973,-0.558658480644226,40.168758392334,0.572973072528839,2.88943338394165,2.0,56.9230194091797,4.28214693069458,0.404795527458191,0.159559890627861,-0.377963572740555,42.0769119262695,601.099975585938,2.86309313774109,1.0,33.4333229064941,1.53326976299286,1.0,2.40738558769226,0.273106426000595,0.096225045621395,6.07438039779663,0.117851130664349,0.0,3.76923084259033,0.300349175930023
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,1.51372230052948,0.25,1.65096366405487,0.210300281643867,1.65096366405487,0.0,101.0,5.85380077362061,0.428021252155304,44.4799995422363,0.322332561016083,12.9089260101318,0.0196418557316065,0.453245371580124,1.91031968593597,1.44064462184906,0.0,-0.169906988739967,12.494553565979,0.802670478820801,0.409003227949142,0.0,15.660737991333,0.8184415102005,-0.0237864553928375,0.0335307456552982,-0.00238554505631328,16.214204788208,374.029998779297,0.483134061098099,0.0,10.7710237503052,0.606493055820465,0.0,0.205387279391289,0.0848810449242592,0.0,4.13265323638916,0.117851130664349,0.0,2.21453285217285,0.164266422390938
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.577350258827209,0.0,0.5,0.129099443554878,0.0,0.908560276031494,29.0,2.0,0.115470051765442,60.689998626709,0.285273432731628,8.32340717315674,0.0,0.0258198883384466,0.0,0.421498209238052,0.0,-0.0475455746054649,5.99627590179443,0.775057971477509,0.0,0.0,6.32836771011353,0.0577350258827209,-0.142636716365814,0.0,0.0,6.21312189102173,139.029998779297,0.0,0.0,1.77446901798248,0.288675129413605,0.0,0.0,0.0475455746054649,0.0,3.20000004768372,0.0,3.0,3.0,0.0
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,1.29197371006012,0.0,12.5845041275024,0.355648905038834,1.65096366405487,0.0,153.0,11.6507186889648,0.582054376602173,0.0,0.0253396593034267,20.7127532958984,0.0277777779847383,0.747986555099487,0.0,2.166836977005,0.0,-0.00823045987635851,15.9517374038696,0.728773057460785,0.831622838973999,0.0,21.9034748077393,1.48893344402313,-0.00412112940102816,0.0614234358072281,-0.000300812884233892,19.9034748077393,373.010009765625,0.984832167625427,0.0,15.9034748077393,0.622008442878723,0.0,0.444089740514755,-1.72765703609912e-05,0.0,4.48148155212402,0.0833333358168602,0.0,2.47933888435364,0.190371423959732
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,1.47827804088593,0.0,0.5,0.717130899429321,0.0,0.0,67.0,1.0,1.64162218570709,,0.190474957227707,21.9754829406738,0.237170830368996,1.45725953578949,0.70710676908493,2.96736240386963,0.0,-0.196756392717361,15.0064668655396,0.646025955677032,2.01772618293762,1.0,24.8281326293945,1.64274454116821,0.204911604523659,0.197474494576454,-0.139732643961906,20.6834526062012,289.040008544922,1.30242133140564,0.0,6.11346435546875,0.760079681873322,0.0,0.48155152797699,0.0392120629549026,0.0,2.72222232818604,0.16666667163372,0.0,1.70414197444916,0.20412415266037
+InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,4.16750335693359,0.400594353675842,17.0665702819824,0.953950762748718,10.4581613540649,0.0,941.0,27.529483795166,1.62817847728729,68.5500030517578,0.85607236623764,39.4619522094727,0.144641861319542,2.15611481666565,4.67043685913086,4.87599515914917,0.650697648525238,-0.534995079040527,38.6543998718262,0.963615715503693,2.15424823760986,0.0,54.977783203125,3.37387704849243,0.110706396400928,0.0678500458598137,0.0960428789258003,55.2004165649414,2308.07006835938,2.0341055393219,0.0,59.1391677856445,2.20076751708984,1.0,1.02680778503418,-0.163972795009613,0.0,13.9212312698364,0.328567415475845,0.0,8.56123638153076,0.286244958639145
+InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,2.61323666572571,0.0,19.9065036773682,0.646476864814758,2.63399767875671,0.0,446.0,18.7114505767822,1.20494639873505,35.8300018310547,0.228339523077011,32.2071990966797,0.063900962471962,1.55750012397766,0.0,4.52580499649048,0.0,-0.20555467903614,28.1147556304932,0.739306092262268,1.7655074596405,0.0,39.2013206481934,3.17376780509949,0.16498389840126,0.143401682376862,-0.0706994757056236,36.3954162597656,1610.0400390625,1.91517984867096,0.0,33.9416809082031,1.23537516593933,0.0,1.04157376289368,-0.00650440948083997,0.144337564706802,8.90909099578857,0.164266422390938,1.0,5.23497915267944,0.321465760469437
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,6.52909851074219,0.0,11.7522029876709,1.81872248649597,8.04298305511475,0.0,719.0,18.6765785217285,3.09238886833191,26.2999992370605,0.583863437175751,42.767822265625,0.374760419130325,3.23703503608704,5.86913633346558,5.83561897277832,0.5,-0.341768890619278,35.6933670043945,0.885329306125641,3.61398553848267,0.0,55.925708770752,3.5653920173645,0.0362757034599781,0.586182355880737,0.0457729212939739,61.0287780761719,1997.06005859375,2.39987826347351,0.0,48.9697494506836,3.59247779846191,1.0,1.27447426319122,0.0524527989327908,0.496193736791611,9.24038028717041,1.13732385635376,0.0,5.43751811981201,1.38176369667053
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,2.62310361862183,0.0,2.40685200691223,0.600024223327637,7.03056669235229,0.5,169.0,10.3580589294434,1.02386450767517,50.189998626709,0.339297860860825,32.3344345092773,0.0849360674619675,1.37711954116821,0.0,2.50419282913208,0.0,-0.13661926984787,20.9000301361084,0.879010319709778,1.59996509552002,0.0,32.7441596984863,1.75336956977844,-0.00148902332875878,0.0965886190533638,-0.165257200598717,36.2423324584961,231.050003051758,1.15106785297394,0.0,37.762939453125,1.27157127857208,1.0,0.612984657287598,0.219339579343796,0.0,4.47258996963501,0.303080826997757,1.0,2.24000000953674,0.321635603904724
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,3.75468635559082,1.5,0.333333343267441,1.4627867937088,3.30192732810974,0.0,194.0,5.65685415267944,2.77381730079651,69.5899963378906,0.504551112651825,53.2398338317871,0.145718693733215,2.73961186408997,1.48600459098816,5.08245897293091,0.0,-0.385308176279068,36.0421905517578,0.768239140510559,3.03362774848938,0.0,50.1037330627441,2.40399289131165,0.310848027467728,0.0793735086917877,-0.241101905703545,57.1789360046387,336.079986572266,1.7229015827179,1.0,49.269718170166,1.80055010318756,0.0,0.954301357269287,-0.0259905904531479,0.0,5.55765581130981,0.284517794847488,0.0,3.49519896507263,0.205950379371643
+InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,4.77382040023804,0.0,3.30192732810974,2.69251680374146,0.333333343267441,0.5,239.0,5.65685415267944,2.97250461578369,74.3000030517578,0.416964501142502,50.4519729614258,0.411673933267593,3.92145895957947,1.56827390193939,4.49834871292114,0.0,-0.359250247478485,37.1067924499512,0.857017993927002,5.52895736694336,1.0,77.688591003418,3.18651390075684,0.250029951334,0.0402003787457943,0.0220525972545147,52.1278686523438,682.090026855469,2.41595697402954,0.0,61.1453018188477,3.33321189880371,2.0,1.37274444103241,-0.319171071052551,0.0,6.18549346923828,0.934867918491364,0.0,4.79500532150269,0.131445854902267
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.942809045314789,0.0,15.6903028488159,0.16666667163372,1.0,0.0,140.0,9.4902057647705,0.38490018248558,0.0,0.0,12.0,0.0277777779847383,0.5,0.0,1.88091146945953,0.0,0.0,13.0,0.727493643760681,0.513200223445892,0.0,16.0,1.26120591163635,0.0,0.0320750139653683,0.0,14.0,397.0,0.829344630241394,0.0,10.0,0.333333343267441,0.0,0.320750147104263,0.0,0.0,4.296875,0.0833333358168602,0.0,2.25,0.117851130664349
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,4.73345041275024,0.0,4.67853116989136,1.2711638212204,4.86291837692261,0.5,294.0,12.8784227371216,2.61526226997375,42.5200004577637,0.269040733575821,57.5277061462402,0.344117164611816,3.14166283607483,0.0,4.74743032455444,0.0,-0.0588252022862434,36.2593193054199,0.950754046440125,4.27630472183228,0.0,54.3958778381348,3.12286019325256,-0.0105730900540948,0.144516557455063,-0.0523757971823215,71.5430374145508,334.070007324219,2.29146075248718,0.0,63.2122230529785,2.16865420341492,2.0,1.36948323249817,-0.0357447862625122,0.0,5.78000020980835,0.814938127994537,0.0,3.19113564491272,0.319444447755814
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.40824830532074,0.0,0.0,0.0625,0.0,0.0,29.0,0.5,0.0754441767930984,59.939998626709,0.143685355782509,7.43995237350464,0.0,0.0662912577390671,0.0,0.566941738128662,0.0,-0.117957346141338,7.19091415405273,0.510035157203674,0.0,0.0,8.77232265472412,0.309359222650528,0.0580769814550877,0.0,-0.0119623141363263,2.52617335319519,114.040000915527,0.0441941730678082,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.144337564706802,1.63265311717987,0.0,0.0,0.979591846466064,0.0
+InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,3.85157823562622,0.0,9.75809478759766,0.768739402294159,7.93769073486328,0.200000002980232,393.0,15.8459873199463,1.55912888050079,46.6100006103516,0.47928249835968,26.6833953857422,0.153112486004829,2.27691268920898,8.3903112411499,4.0768575668335,0.63245552778244,-0.287081509828568,26.8269233703613,0.820362150669098,2.77243638038635,0.0,37.1551361083984,2.85160541534424,0.0442177765071392,0.081551268696785,0.105088397860527,41.9304084777832,1752.0400390625,1.75979053974152,0.0,42.9856605529785,1.56160545349121,2.0,0.862528026103973,-0.207697778940201,0.0,9.62975788116455,0.472972095012665,0.0,5.25,0.24753525853157
+InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,3.36804533004761,0.0,6.94562911987305,1.81046080589294,2.38110160827637,0.0,328.0,6.86852598190308,1.69068372249603,,0.344526380300522,28.9821853637695,0.152476251125336,3.02158188819885,5.34176588058472,3.91461849212646,0.0,-0.317677438259125,27.0011444091797,0.791184365749359,3.72413420677185,1.0,41.3305969238281,3.3371479511261,0.348924964666367,0.0980376005172729,-0.321390956640244,41.669361114502,1605.05004882812,2.27676701545715,0.0,52.1485710144043,2.66697072982788,1.0,1.34954237937927,0.138178169727325,0.0,7.05078125,0.377425491809845,0.0,4.48753452301025,0.217914864420891
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,4.03797245025635,1.5,0.5,0.583911240100861,2.38110160827637,0.16666667163372,236.0,2.0800838470459,1.36288523674011,74.879997253418,0.790020704269409,35.5955009460449,0.106562986969948,1.47910904884338,4.07289791107178,3.01976370811462,1.85314404964447,-0.699491560459137,30.5196666717529,0.640239417552948,1.45696127414703,0.0,38.3351058959961,1.50707244873047,0.554194211959839,0.0,-0.275440156459808,44.899040222168,990.080017089844,0.703836143016815,1.0,40.577320098877,1.71404576301575,2.0,0.260260671377182,0.0548286810517311,0.0,8.22684288024902,0.343418926000595,0.0,5.26748991012573,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,0.0,1.65096366405487,0.0,1.65096366405487,1.44224953651428,123.0,5.85380077362061,0.0,68.2799987792969,0.115718580782413,16.8178520202637,0.0,0.0,1.5,1.43566012382507,0.0,0.00488941185176373,15.5462341308594,0.554322719573975,0.0,,21.5420475006104,0.70710676908493,-0.00726375402882695,0.0,-0.00685753207653761,21.4876613616943,205.059997558594,0.364276707172394,,18.0132789611816,0.0,,0.213388353586197,-0.0708917006850243,0.0,4.48148155212402,0.0,,2.72108840942383,0.0
+InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,4.36548757553101,0.0,1.79389321804047,1.01448941230774,3.78929138183594,0.25,232.0,8.26637077331543,1.50785207748413,,0.511789619922638,36.1089019775391,0.0951062366366386,2.03949403762817,2.28830480575562,3.0411159992218,0.81649661064148,-0.339242994785309,24.7303981781006,0.890839517116547,2.04670238494873,0.0,41.0687408447266,2.11012005805969,0.205278247594833,0.161493748426437,-0.179456248879433,42.2349891662598,478.059997558594,1.15123641490936,0.0,46.5964393615723,2.06008291244507,2.0,0.687051653862,0.167134791612625,0.0680413842201233,5.17479181289673,0.508714139461517,0.0,2.65927982330322,0.773125171661377
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,2.08355402946472,0.200000002980232,3.96540641784668,0.227670907974243,3.96540641784668,0.200000002980232,148.0,6.87156677246094,0.529799103736877,52.5999984741211,0.562051951885223,17.0978755950928,0.0448895953595638,0.661310255527496,2.41710042953491,1.73768270015717,1.26491105556488,-0.391043871641159,15.9925518035889,0.740261197090149,0.67640632390976,0.0,20.8773059844971,1.05902874469757,0.231138527393341,0.0277777779847383,-0.0625985562801361,23.3209190368652,394.040008544922,0.636608183383942,0.0,21.9851036071777,0.743570029735565,2.0,0.255171269178391,-0.306934177875519,0.0,5.77777767181396,0.248005643486977,0.0,2.99432897567749,0.096225045621395
+InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,5.07075834274292,0.0,4.20253658294678,1.77415037155151,8.0873851776123,0.57235711812973,489.0,12.2891416549683,2.71335363388062,,0.584840416908264,27.4578647613525,0.28924697637558,3.20906567573547,6.70091533660889,5.32120132446289,0.94494080543518,-0.402944058179855,28.1590156555176,0.751234650611877,3.76379776000977,0.0,41.0956039428711,3.65830731391907,0.391086637973785,0.746890723705292,-0.524561107158661,42.4799346923828,2049.05004882812,2.60080742835999,0.0,41.3605308532715,2.5618588924408,3.0,1.26147377490997,0.385595083236694,0.560343742370605,6.95749998092651,0.651942789554596,0.0,3.48559665679932,1.81203305721283
+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%2C1-2H3,1.94548285007477,0.200000002980232,10.3424243927002,0.227670907974243,3.96540641784668,0.200000002980232,370.0,11.9466505050659,0.505391359329224,52.5999984741211,0.545336365699768,23.0978755950928,0.0448895953595638,0.659422278404236,1.24957597255707,2.82898664474487,1.26491105556488,-0.363818198442459,21.9925518035889,0.629424393177032,0.714704036712646,,27.5414905548096,1.61302578449249,0.193818584084511,0.0277777779847383,-0.032525472342968,29.9851036071777,1384.0400390625,0.969862282276154,,31.3134708404541,0.743570029735565,,0.51934140920639,-0.324566423892975,0.0,10.6875,0.248005643486977,,6.54934597015381,0.096225045621395
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,1.04044008255005,0.0,6.08364343643188,0.38490018248558,1.0,0.0,69.0,4.74510288238525,0.636894524097443,0.0,0.00105927919503301,9.0,0.096225045621395,0.51089733839035,2.82842707633972,1.46623921394348,0.0,-0.000127162595163099,9.0,0.844657778739929,0.42459636926651,,11.0,0.837939083576202,-0.000321628234814852,0.0185185186564922,-7.63912903494202e-05,9.0,369.0,0.478822350502014,,5.0,0.5,,0.165337100625038,-4.38154120274703e-06,0.0,3.23966932296753,0.16666667163372,,2.0,0.0589255653321743
+InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,4.20811891555786,0.5,4.79883480072021,2.71467137336731,5.67623996734619,0.25,370.0,10.4794273376465,4.62140369415283,,0.660801112651825,52.0765380859375,0.129439666867256,8.11710739135742,1.4485410451889,9.11801624298096,0.666666686534882,-0.436413943767548,46.0888442993164,0.6833536028862,9.18538093566895,1.0,64.5331802368164,8.16128063201904,0.348392695188522,0.149724587798119,-0.323000848293304,70.0726699829102,1175.08996582031,5.38505029678345,1.0,77.1226654052734,1.8616201877594,2.0,3.0725269317627,0.0578402876853943,0.0641500279307365,8.39273357391357,0.396546006202698,0.0,4.15879011154175,0.61687445640564
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.64273452758789,0.0,0.0,0.764585077762604,9.1254653930664,0.0,102.0,0.0,2.30384564399719,20.2299995422363,0.226349651813507,51.3382377624512,0.384815126657486,2.87501883506775,0.0,3.44343066215515,0.0,-0.00179769203532487,22.0907783508301,0.396095722913742,3.63859963417053,,38.1815567016602,1.72171533107758,-0.111216224730015,0.0955731347203255,-0.0553342513740063,77.8965454101562,37.060001373291,0.860857665538788,,58.8057632446289,1.15470051765442,,0.383553832769394,-4.31625630881172e-06,0.0,3.3950617313385,0.666666686534882,,1.5625,0.222222223877907
+InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,2.0790114402771,0.0,15.3729782104492,0.446607679128647,4.30178546905518,0.0,644.0,13.3140439987183,0.696404218673706,,0.371731102466583,41.1094207763672,0.0318100564181805,0.91174066066742,0.434940010309219,4.68397998809814,0.5,-0.22589910030365,32.9799423217773,0.934870839118958,1.05323600769043,1.0,45.446174621582,3.18412828445435,0.0709676966071129,0.0455132834613323,-0.0253239423036575,42.7784309387207,1801.06005859375,2.14270162582397,0.0,44.2700233459473,1.04676640033722,1.0,1.32538497447968,0.0204473026096821,0.0,12.3984375,0.136082768440247,0.0,8.04432106018066,0.214363172650337
+InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,3.0638473033905,0.0,9.66308879852295,0.496786832809448,4.50879764556885,0.0,327.0,14.1664810180664,1.15595817565918,29.5400009155273,0.351166874170303,21.9089260101318,0.0889354944229126,1.55945336818695,3.60365414619446,3.47625875473022,0.333333343267441,-0.18556934595108,22.4948310852051,0.814818501472473,1.59715485572815,0.0,30.7124824523926,2.33170771598816,-0.0768917500972748,0.0675251036882401,0.173260554671288,34.4866714477539,1384.03002929688,1.35410368442535,0.0,29.8229217529297,1.06423509120941,1.0,0.606803238391876,-0.0799171626567841,0.0,7.85204076766968,0.368390560150146,0.0,4.02337455749512,0.251375645399094
+InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,3.75809693336487,0.434126824140549,15.5708599090576,0.710176825523376,6.64349460601807,0.0,523.0,23.84543800354,1.4532151222229,,0.711455285549164,38.1706161499023,0.0883537232875824,1.782719373703,2.85837030410767,4.69231748580933,0.458566069602966,-0.409012377262115,33.7749366760254,0.810360252857208,1.9645448923111,0.0,46.2801399230957,3.0910267829895,-0.0707837417721748,0.0998776853084564,0.278423577547073,49.722240447998,1899.06005859375,2.1231734752655,0.0,44.6050262451172,1.49379348754883,1.0,1.13411295413971,-0.245933249592781,0.0,10.6837606430054,0.337267220020294,0.0,5.75778532028198,0.325880169868469
+InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,2.84527063369751,0.0,4.37048530578613,0.613974988460541,4.88359355926514,0.0,231.0,11.2832078933716,1.34450352191925,29.5400009155273,0.434747338294983,28.6216793060303,0.135511517524719,2.09784436225891,6.07466793060303,3.4034059047699,0.200000002980232,-0.221941351890564,22.446569442749,0.675000190734863,2.8262927532196,0.0,29.0003128051758,2.44951915740967,-0.0808344781398773,0.0518248938024044,0.173467963933945,37.5887413024902,1339.0400390625,1.62706816196442,0.0,39.3945808410645,1.09599566459656,1.0,0.77486264705658,-0.14359675347805,0.0,8.32320022583008,0.328294843435287,0.0,4.23140478134155,0.155437618494034
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,3.93712306022644,1.5,0.0,3.33353495597839,0.0,0.0,114.0,0.0,5.41833448410034,54.5699996948242,0.739598512649536,123.689979553223,1.32844984531403,3.47051763534546,0.5,4.15257549285889,1.5,-0.663879036903381,37.9461097717285,0.75237900018692,3.11068367958069,0.0,95.7728805541992,1.05312252044678,0.540416538715363,0.0,-0.281187504529953,131.981796264648,205.089996337891,0.728197395801544,1.0,65.9625015258789,2.49692630767822,1.0,0.27329483628273,-0.161739096045494,0.0,4.48148155212402,0.61237245798111,0.0,4.15224933624268,0.0
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,4.8864049911499,0.200000002980232,10.2044124603271,1.84618031978607,9.42908191680908,0.0,703.0,19.6294040679932,2.49684023857117,59.3199996948242,0.631684482097626,48.6109466552734,0.225947737693787,2.70376133918762,3.86244177818298,5.13575649261475,0.534522473812103,-0.288121998310089,37.3119049072266,0.898213744163513,3.17473649978638,0.0,58.3771896362305,3.31092739105225,-0.061634935438633,0.640931010246277,0.16561795771122,52.5467910766602,1589.06994628906,2.31452298164368,0.0,55.7862701416016,2.70853662490845,1.0,1.10724103450775,-0.136566579341888,0.496193736791611,10.0799999237061,0.483302026987076,0.0,5.82579278945923,1.40459990501404
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,3.65136551856995,0.0,1.98270320892334,0.995753526687622,6.05824279785156,0.696238338947296,333.0,9.84980869293213,1.27205157279968,,0.574943542480469,39.8288803100586,0.0752226859331131,1.86974239349365,2.97564768791199,3.12200856208801,0.0,-0.414250105619431,28.2292327880859,0.90858119726181,1.92393565177917,0.0,44.6234588623047,2.39520812034607,0.399855703115463,0.145135462284088,-0.441376090049744,44.5125389099121,805.080017089844,1.28845059871674,0.0,56.1704788208008,2.06331372261047,2.0,0.822535634040833,0.21503446996212,0.078567422926426,7.05078125,0.37306547164917,1.0,4.05000019073486,0.603152692317963
+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%2C1-5H3,3.01612949371338,1.5,0.646330416202545,1.44108521938324,2.94168281555176,0.0,266.0,3.08086538314819,1.90711963176727,95.370002746582,0.543546617031097,33.8215484619141,0.0577350258827209,2.66581845283508,5.53954696655273,4.55974721908569,0.0,-0.45906063914299,33.8517189025879,0.699872076511383,2.37209272384644,0.0,43.4697799682617,3.38412761688232,0.413914769887924,0.0286596473306417,-0.362432897090912,41.4071273803711,1258.06994628906,1.54264938831329,1.0,41.7638168334961,1.91957592964172,0.0,0.986797273159027,0.218080326914787,0.0,7.69526624679565,0.16666667163372,0.0,5.47919130325317,0.155437618494034
+InChI%3D1S%2FC6H13NO3S.Na%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%3B%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,1.00310969352722,0.0,6.08364343643188,0.216596737504005,0.0,1.5,525163488.0,3.04182171821594,0.370999544858932,77.6100006103516,0.285632908344269,23.4749336242676,0.0,0.554693698883057,0.0,2.16354775428772,0.0,-0.250372052192688,20.9488468170166,0.800820112228394,0.536377310752869,0.0,20.9859600067139,1.64193844795227,0.156504809856415,0.0510310381650925,-0.0299727711826563,14.6682167053223,397.059997558594,1.13808786869049,0.0,14.4983072280884,1.76478433609009,2.0,0.371736943721771,-0.0174537599086761,0.0,4.88888883590698,0.0,0.0,5.32544374465942,0.0721687823534012
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,1.93680453300476,0.0,7.15874099731445,3.39741611480713,0.0,0.0,170.0,3.44160127639771,5.49251508712769,76.4300003051758,0.152647241950035,32.6803894042969,0.0,7.34266519546509,0.447213590145111,8.20757389068604,0.0,-0.083590880036354,31.7858638763428,0.849363029003143,6.21160078048706,1.0,41.3203964233398,5.65989065170288,0.0125428251922131,0.039283711463213,-0.0109102427959442,34.0891990661621,659.039978027344,3.38220000267029,1.0,27.1707897186279,1.13090085983276,0.0,1.82041966915131,0.00173615640960634,0.0,5.77777767181396,0.0,0.0,3.96000003814697,0.0721687823534012
+InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,1.87561523914337,0.0,6.45515155792236,0.379690766334534,3.14734530448914,0.0,238.0,8.00344467163086,0.94354808330536,,0.322891980409622,24.036678314209,0.0931186228990555,1.20997631549835,1.70914804935455,3.29184412956238,0.25,-0.164527058601379,21.6682167053223,,1.28226053714752,1.0,29.3897457122803,2.21097350120544,-0.0672471523284912,0.10809437930584,0.0325915552675724,31.3908805847168,660.039978027344,1.46519470214844,0.0,21.8246440887451,0.811611413955688,0.0,0.568450570106506,0.109154462814331,0.0,6.07438039779663,0.19245009124279,1.0,3.49519896507263,0.203614637255669
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,4.92870712280273,0.0,10.8488063812256,0.95981878042221,10.7566661834717,0.94494080543518,558.0,20.277099609375,2.15444278717041,,0.659746408462524,30.9054145812988,0.193468108773232,2.86790466308594,0.897316217422485,5.49305438995361,0.0,-0.242021694779396,32.0737266540527,0.820107638835907,3.53887033462524,0.0,45.2606315612793,3.94646501541138,-0.129058614373207,0.357806622982025,-0.146106049418449,53.0220603942871,2159.07006835938,2.84948754310608,0.0,52.8895721435547,1.97935700416565,2.0,1.86750531196594,0.288331657648087,0.0,7.78799343109131,0.63663649559021,1.0,3.80580282211304,0.775881409645081
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,1.82649207115173,0.0,14.8473701477051,0.381720691919327,1.0,0.0,170.0,8.50282955169678,1.10406935214996,,0.162430375814438,14.7199764251709,0.104056939482689,1.87841093540192,0.0,3.91961240768433,0.0,-0.0821050181984901,16.9971122741699,0.740889847278595,2.6114501953125,0.0,23.3294811248779,3.16491675376892,-0.0609587766230106,0.205669313669205,0.0812335163354874,23.0247287750244,1114.02001953125,2.56391787528992,0.0,16.6647415161133,0.605498850345612,0.0,1.51187324523926,-0.0232678279280663,0.0,3.86776852607727,0.191638320684433,0.0,1.64828300476074,0.371211022138596
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,4.58840990066528,0.0,8.69190216064453,1.32889437675476,3.91424512863159,0.333333343267441,337.0,15.5898456573486,1.93664383888245,46.5299987792969,0.402813315391541,110.83959197998,0.145252838730812,2.17081260681152,2.92173647880554,4.21947526931763,0.81649661064148,-0.179166406393051,35.6337203979492,0.730208575725555,2.56192755699158,0.0,58.7098159790039,2.61257028579712,-0.100788466632366,0.136886715888977,0.129028648138046,63.1484680175781,1059.05004882812,1.94318199157715,0.0,51.2867317199707,2.07462286949158,1.0,1.28193199634552,0.0135192386806011,0.0,7.71349859237671,0.733301997184753,1.0,4.30839014053345,0.25
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,2.51063656806946,1.85314404964447,0.0,0.348629206418991,0.5,0.16666667163372,159.0,2.0,0.552688717842102,80.870002746582,0.831988573074341,24.2972278594971,0.0,0.579788684844971,2.42946577072144,1.57733941078186,2.42946577072144,-0.763272225856781,24.7335586547852,0.761939764022827,0.43774488568306,0.0,28.4861698150635,0.75281822681427,0.666885256767273,0.0,-0.412969946861267,24.47487449646,494.070007324219,0.340150713920593,1.0,20.7845134735107,1.50412690639496,2.0,0.0879847630858421,0.215046420693398,0.0,6.47750854492188,0.0,0.0,5.48096895217896,0.0
+InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,0.577350258827209,0.0,19.1782283782959,0.155502110719681,0.0666666701436043,0.0,500.0,3.66455483436584,0.109956599771976,88.1999969482422,0.376236647367477,22.6289024353027,0.0,0.0777510553598404,0.5,3.191890001297,0.5,-0.257107794284821,20.6610164642334,0.86368876695633,0.0549782998859882,0.0,23.0168952941895,2.08023023605347,0.106714904308319,0.0,-0.029239559546113,18.1627388000488,2120.05004882812,1.3459450006485,0.0,17.1627388000488,0.81649661064148,1.0,0.863338470458984,-0.0077746300958097,0.0,15.3900003433228,0.0,0.0,19.0588226318359,0.0
+InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,4.51125478744507,0.0,1.44224953651428,1.81525766849518,9.35554885864258,0.16666667163372,413.0,9.47784423828125,2.77576041221619,43.3699989318848,0.415267020463943,24.3234062194824,0.311660498380661,3.13606452941895,10.9791650772095,4.71444368362427,0.70710676908493,-0.191579267382622,24.3283672332764,0.833785891532898,3.37407088279724,0.0,34.7670211791992,3.07025861740112,0.0566780343651772,0.697323858737946,-0.150567620992661,34.6530113220215,1747.03002929688,1.94815766811371,0.0,35.4274826049805,2.4996120929718,2.0,0.93906831741333,0.108615897595882,0.574761152267456,6.85714292526245,0.55313503742218,0.0,3.75308632850647,1.58842551708221
+InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,4.1889476776123,0.608220219612122,8.97106170654297,0.572224676609039,3.43569183349609,0.0,754.0,14.4580173492432,0.878164649009705,57.6500015258789,0.888810396194458,34.963996887207,0.0553561411798,0.883155941963196,2.03771543502808,3.49682211875916,0.825481832027435,-0.519438922405243,32.4023704528809,0.754840075969696,0.870188176631927,0.0,49.2327117919922,2.00204133987427,0.0494445040822029,0.0422228537499905,0.0263792183250189,45.8591232299805,1602.07995605469,1.24787724018097,0.0,39.268424987793,2.59413981437683,1.0,0.628140270709991,0.0218576788902283,0.0,11.2534627914429,0.599679350852966,0.0,8.09951305389404,0.218443363904953
+InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,4.28867101669312,0.090909093618393,3.80727863311768,0.854319393634796,5.50270652770996,1.42381393909454,594.0,9.51453399658203,1.43145215511322,,0.927502512931824,46.9272727966309,0.120112083852291,1.94524192810059,2.2487781047821,3.94491815567017,1.35477125644684,-0.677612900733948,42.0036354064941,0.859574496746063,2.07078218460083,0.0,56.650691986084,2.69532346725464,0.595542311668396,0.0666891485452652,-0.673881828784943,60.8938331604004,1147.11999511719,1.61581027507782,0.0,70.6746368408203,2.52571153640747,3.0,0.833499372005463,0.336980193853378,0.0,10.6837606430054,0.428855359554291,1.0,6.77953815460205,0.254045605659485
+InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,4.35770654678345,0.090909093618393,3.96540641784668,0.838079810142517,5.50270652770996,1.42381393909454,542.0,6.484206199646,1.44807934761047,,0.958904266357422,38.5745086669922,0.114717841148376,1.95552241802216,4.031494140625,3.98130059242249,1.35477125644684,-0.79074764251709,39.3842658996582,0.599923312664032,2.08239483833313,0.0,51.8659400939941,2.70116305351257,0.756403386592865,0.0766307339072227,-0.682878851890564,56.3227310180664,1466.11999511719,1.64937102794647,0.0,61.3842811584473,2.52571153640747,3.0,0.816033720970154,0.253541797399521,0.0,9.97229957580566,0.428855359554291,1.0,6.26086950302124,0.254045605659485
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,1.38068211078644,0.0,11.5796747207642,0.227670907974243,2.38110160827637,0.0,181.0,11.696270942688,0.559204041957855,38.0499992370605,0.0859493538737297,14.7199764251709,0.0448895953595638,0.819384932518005,0.0,2.24942445755005,0.0,-0.0323376543819904,15.498556137085,0.767044842243195,0.943503081798553,0.0,19.6647415161133,1.58639764785767,-0.0379227101802826,0.0697323083877563,0.033585824072361,19.8585433959961,659.02001953125,1.0926661491394,0.0,15.664740562439,0.469416111707687,0.0,0.547699630260468,-0.00319017819128931,0.0,5.18559551239014,0.136082768440247,0.0,2.53439998626709,0.251375645399094
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,4.52014017105103,0.0,13.6788625717163,0.905696094036102,6.63197565078735,0.0,436.0,20.3938236236572,1.70571434497833,,0.490348100662231,29.640588760376,0.15186819434166,2.31763672828674,1.54308187961578,4.49364709854126,0.0,-0.250023633241653,28.5760021209717,0.94398057460785,3.09368753433228,0.0,45.2480430603027,3.27712106704712,-0.0114829326048493,0.138195022940636,-0.0509561449289322,44.3176345825195,1384.05004882812,2.46219682693481,0.0,43.0372848510742,2.59698700904846,1.0,1.35810506343842,0.158872187137604,0.0,7.70914125442505,0.726230323314667,0.0,4.41145849227905,0.323965907096863
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,4.60834836959839,0.25,5.48673915863037,0.66884708404541,4.7000994682312,0.5,467.0,14.3522424697876,1.14801645278931,52.5999984741211,0.622854709625244,39.6767501831055,0.100262925028801,1.30554282665253,1.05623698234558,3.21019530296326,0.81649661064148,-0.285691052675247,31.2985782623291,0.906868696212769,1.46037209033966,0.0,50.2506294250488,2.08590865135193,-0.046412356197834,0.0795264393091202,0.0102788805961609,51.5329284667969,744.090026855469,1.3685896396637,0.0,48.326343536377,2.75293874740601,2.0,0.679407715797424,0.0681882053613663,0.0,8.58950614929199,0.754987955093384,0.0,5.49702548980713,0.285683363676071
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,2.33358860015869,0.0,0.25,0.564293265342712,3.87917613983154,0.5,168.0,4.59175682067871,1.00232315063477,,0.544802665710449,39.8216552734375,0.112873218953609,0.980071365833282,0.0,2.13063788414001,0.666666686534882,-0.255913019180298,21.5159511566162,0.898237586021423,1.25393283367157,0.0,34.1896324157715,1.20427596569061,-0.126059740781784,0.0614824593067169,0.185315892100334,43.8817253112793,142.070007324219,0.772702872753143,0.0,32.6141510009766,1.28202176094055,1.0,0.340672612190247,-0.128822922706604,0.0,5.18559551239014,0.284517794847488,1.0,3.59183669090271,0.205950379371643
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,2.75469398498535,0.0,0.0,0.335568726062775,6.08364343643188,2.35033822059631,109.0,2.00685381889343,0.61109459400177,,0.63394683599472,16.6468143463135,0.0604817979037762,0.649395048618317,0.0,1.4760023355484,1.70639371871948,-0.168417930603027,14.3246440887451,0.62569785118103,0.56864470243454,0.0,21.4274806976318,0.822777032852173,-0.218943372368813,0.0584451928734779,0.0723711773753166,24.3035507202148,268.059997558594,0.387654721736908,0.0,15.3159589767456,0.992387473583221,1.0,0.139851212501526,-0.0212198682129383,0.078567422926426,3.80622839927673,0.42198634147644,4.0,1.85950410366058,0.449220955371857
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,1.49826681613922,0.0,3.96540641784668,0.20114566385746,2.38110160827637,0.5,76.0,5.55315780639648,0.373803436756134,63.3199996948242,0.215010762214661,11.9089260101318,0.0372324176132679,0.38775846362114,0.0,1.19119846820831,0.0,-0.104750737547874,10.8303689956665,0.586206912994385,0.304398387670517,0.0,14.7710237503052,0.691772222518921,0.0243179220706224,0.0299263969063759,-0.0614637583494186,13.8269233703613,199.029998779297,0.355156183242798,0.0,10.6014852523804,0.705118358135223,1.0,0.104194834828377,0.034843273460865,0.0,3.40828394889832,0.232307806611061,1.0,1.99111115932465,0.131445854902267
+InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,4.66341161727905,0.0,6.14874696731567,0.792937934398651,4.13085174560547,1.44224953651428,344.0,12.1425800323486,1.214390873909,71.5199966430664,0.4652219414711,32.6839714050293,0.114049226045609,1.68843078613281,0.977589190006256,3.48698663711548,0.0,-0.204799607396126,29.7901458740234,0.168978974223137,2.19697690010071,0.0,44.4582748413086,2.42873668670654,0.0224138014018536,0.161929473280907,0.0936954021453857,46.3630905151367,1129.09997558594,1.75879836082458,0.0,54.2169647216797,2.93109703063965,4.0,1.10155487060547,-0.0350714512169361,0.0,8.13148307800293,0.851455628871918,0.0,5.25,0.309608340263367
+InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,3.08845400810242,0.0,0.0,0.508093118667603,6.53404712677002,0.5,181.0,2.14426136016846,1.02563977241516,,0.615800738334656,34.9709358215332,0.131667032837868,1.10239863395691,0.0,2.09870171546936,0.666666686534882,-0.265105962753296,21.312183380127,0.764089107513428,1.18374264240265,0.0,33.5544319152832,1.11214649677277,-0.140970304608345,0.0507496558129787,0.109528243541718,46.314998626709,190.080001831055,0.595783889293671,0.0,34.1774024963379,1.38796746730804,1.0,0.308638602495193,-0.0290017742663622,0.0,5.36507940292358,0.454530030488968,1.0,3.22560000419617,0.213518694043159
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.81649661064148,0.0,3.30192732810974,0.285207271575928,0.333333343267441,0.0,58.0,5.65685415267944,0.329329013824463,26.0200004577637,0.0410009883344173,16.0727424621582,0.0,0.259733587503433,0.0,1.12198138237,0.0,-0.0123502882197499,10.1179227828979,0.609652638435364,0.316126346588135,,14.2358455657959,0.588768482208252,-0.00201437715440989,0.0475345477461815,-0.0010634494246915,11.2358455657959,140.020004272461,0.440440118312836,,4.11792278289795,0.577350258827209,,0.095069095492363,-0.0180799681693316,0.0,2.51999998092651,0.0,,1.79999995231628,0.16666667163372
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,1.33333337306976,0.0,0.0,3.21428561210632,1.0,0.0,24.0,0.0,16.2994041442871,0.0,0.0143147800117731,448.554656982422,10.3316326141357,0.0,0.0,6.42857122421265,0.0,-0.00477159349247813,43.2636795043945,0.651144683361053,0.0,0.0,265.541015625,0.0,-0.00715739000588655,0.0,0.00477159349247813,446.554656982422,5.03999996185303,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,2.22222232818604,0.333333343267441,0.0,3.0,0.0
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,2.58098244667053,0.333333343267441,5.69588470458984,0.613547742366791,1.65096366405487,0.0,211.0,5.84420585632324,1.10687875747681,,0.46637150645256,17.3234062194824,0.141058772802353,1.29663181304932,1.94416129589081,2.53556561470032,0.81649661064148,-0.228901341557503,17.6604595184326,0.871870398521423,1.30037224292755,0.0,22.7670211791992,1.56783843040466,-0.0797488838434219,0.216861382126808,0.128975421190262,23.2093982696533,690.030029296875,0.912188827991486,0.0,19.6567363739014,1.19065701961517,1.0,0.44832056760788,-0.0559870675206184,0.185892507433891,4.47258996963501,0.395695686340332,0.0,2.24000000953674,0.92249447107315
+InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,10.2653741836548,0.0,2.40685200691223,1.87493407726288,25.2554893493652,5.04098844528198,582.0,12.9168510437012,4.17410087585449,181.619995117188,0.846275269985199,38.9157295227051,0.637144446372986,6.37066555023193,8.43919086456299,7.00558853149414,0.0,-0.1579450070858,38.321475982666,0.864234209060669,9.1393928527832,0.0,64.6975860595703,5.48943710327148,-0.084120087325573,0.267828583717346,-0.253435164690018,88.2319030761719,2372.10009765625,4.17581415176392,0.0,98.5991744995117,3.92550897598267,3.0,2.8578634262085,-0.0936982557177544,0.0,8.29369831085205,1.96559751033783,5.0,3.37035131454468,0.660680532455444
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,0.288675129413605,0.0,0.0,0.111803397536278,0.0,0.5,31.0,0.0,0.079056940972805,70.0,0.383322209119797,13.9738206863403,0.0,0.079056940972805,0.0,0.803438544273376,1.0,-0.331193804740906,12.6378469467163,,0.0,0.0,9.23433876037598,0.370425850152969,0.191814437508583,0.0,-0.0394734553992748,5.24302339553833,114.040000915527,0.0,0.0,2.66418385505676,0.40824830532074,1.0,0.0,-0.0128082726150751,0.0,3.20000004768372,0.0,1.0,5.33333349227905,0.0
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,1.02022004127502,0.0,3.58146524429321,0.223606795072556,0.0,0.0,116.0,2.12570738792419,0.577858865261078,45.6100006103516,0.208221346139908,19.2622108459473,0.0559016987681389,0.871702790260315,0.825481832027435,2.30688452720642,0.0,-0.177008062601089,15.1702184677124,0.791540503501892,1.02500665187836,1.0,19.2254848480225,1.6610734462738,0.14406281709671,0.0,-0.0693128257989883,17.8344020843506,768.030029296875,1.05626559257507,0.0,17.5020313262939,0.402368932962418,1.0,0.499101728200912,-0.00612780265510082,0.0,7.63888883590698,0.117851130664349,0.0,5.32544374465942,0.0
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,5.45274448394775,0.0,0.5,1.06794381141663,6.35979080200195,1.44224953651428,275.0,5.60793161392212,1.78220582008362,71.5199966430664,0.463155657052994,31.6839733123779,0.253803461790085,2.66484522819519,7.77664518356323,3.16128253936768,0.0,-0.196247428655624,27.7901458740234,0.835603833198547,2.92824816703796,0.0,45.7906455993652,2.42342233657837,0.00787213258445263,0.0383675172924995,0.0899641513824463,46.8645324707031,1015.09997558594,1.3601850271225,0.0,55.2169647216797,3.33808398246765,4.0,0.729861319065094,-0.0273882932960987,0.0,7.92000007629395,1.05515933036804,0.0,4.9886622428894,0.124002821743488
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,3.20785856246948,0.0,8.69190216064453,2.48497605323792,3.34162521362305,0.0,290.0,15.6241292953491,2.37673115730286,0.0,0.181655734777451,57.5637664794922,0.326477825641632,3.64608716964722,0.0,3.8926100730896,0.0,-0.0869998782873154,29.7586860656738,0.697299659252167,4.33341360092163,0.0,65.800422668457,2.88878059387207,-0.0154476864263415,0.095069095492363,0.012772997841239,47.5173721313477,499.049987792969,1.95020616054535,0.0,55.3243217468262,2.37293410301208,0.0,1.02205514907837,0.0449863858520985,0.0,6.18549346923828,0.38490018248558,0.0,3.98615908622742,0.262891709804535
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,3.58151912689209,0.0,3.96540641784668,0.855325043201447,3.14734530448914,0.94494080543518,179.0,6.01872634887695,1.65964698791504,,0.341001242399216,25.1711368560791,0.233161211013794,2.54656839370728,2.87443280220032,3.21429538726807,0.0,-0.259424895048141,27.1703758239746,0.78154319524765,2.71830129623413,0.0,36.074161529541,2.48804807662964,0.276938706636429,0.0994400382041931,-0.261385858058929,41.2214813232422,601.059997558594,1.39613258838654,0.0,37.2580032348633,1.97523474693298,3.0,0.823575437068939,0.0714824572205544,0.0,4.34911251068115,0.530697226524353,0.0,2.20415234565735,0.303125232458115
+InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,3.77821469306946,0.200000002980232,13.4274263381958,1.68096351623535,5.31624794006348,0.0,644.0,16.5227203369141,2.22246408462524,35.5299987792969,0.394652277231216,28.3234062194824,0.193447262048721,2.40153884887695,6.24484920501709,4.76929140090942,0.534522473812103,-0.227085039019585,29.6604595184326,0.872570931911469,2.70212411880493,0.0,40.0991134643555,3.09532594680786,0.0654188469052315,0.598720610141754,-0.0492792539298534,37.6530113220215,2266.03002929688,2.11736416816711,0.0,36.9851036071777,2.38108277320862,1.0,0.959482610225677,-0.0530009195208549,0.496193736791611,9.0,0.282117545604706,0.0,5.51770114898682,1.37706232070923
+InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,1.70845210552216,0.0,3.96540641784668,0.249712124466896,2.67269611358643,0.0,185.0,5.61932992935181,0.483388423919678,,0.402431428432465,16.6289024353027,0.020833333954215,0.637202382087708,0.970983564853668,1.9336199760437,0.5,-0.397355079650879,16.99338722229,0.759437441825867,0.604162633419037,0.0,23.626106262207,1.29321253299713,0.360863924026489,0.0905647873878479,-0.295625060796738,19.491943359375,494.049987792969,0.795491576194763,0.0,15.878604888916,0.826132595539093,0.0,0.39181986451149,0.218632310628891,0.096225045621395,4.67999982833862,0.0833333358168602,1.0,2.53439998626709,0.397697448730469
+InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,3.82744979858398,0.0,3.96540641784668,0.887907803058624,4.09288930892944,0.94494080543518,446.0,5.2049355506897,1.56691825389862,0.0,0.707091867923737,41.7383232116699,0.148494318127632,2.12365484237671,2.71335864067078,3.91054916381836,0.412740916013718,-0.598640203475952,37.339729309082,0.934095621109009,2.04141855239868,0.0,50.3307647705078,2.6632125377655,0.618896842002869,0.0942388847470284,-0.718420326709747,57.7764625549316,1094.10998535156,1.45293772220612,0.0,56.3707275390625,2.38962864875793,2.0,0.72405070066452,0.61362761259079,0.0,8.39273357391357,0.367851138114929,1.0,5.5,0.289266437292099
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,1.42846834659576,0.0,5.03405094146729,0.199535593390465,1.31037068367004,0.16666667163372,172.0,8.10121250152588,0.327908039093018,46.5299987792969,0.326969474554062,15.3234071731567,0.0138888889923692,0.329024136066437,0.552604734897614,1.54028749465942,0.577350258827209,-0.202349692583084,14.3283681869507,0.766338765621185,0.336629718542099,0.0,18.434928894043,0.875606000423431,0.0776524692773819,0.0263114888221025,-0.00718582887202501,17.6567363739014,469.029998779297,0.562857329845428,0.0,12.9925518035889,0.6910440325737,1.0,0.239338234066963,-0.00793563667684793,0.0,5.671875,0.117851130664349,1.0,3.70370364189148,0.131445854902267
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,0.0,1.4578629732132,0.0,0.0,12.0,0.0,0.0,0.0,0.222923904657364,29.6403045654297,0.0,0.0,0.0,0.0,0.0,-0.173871904611588,10.4369974136353,0.619650602340698,0.0,0.0,40.1453018188477,0.0,0.0624099485576153,0.0,0.0,0.0,4.03999996185303,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,3.39971566200256,0.0,3.53277564048767,0.560337424278259,1.19055080413818,0.0,200.0,5.77497339248657,0.73736035823822,35.8300018310547,0.468754917383194,22.0005779266357,0.080435648560524,0.559092283248901,1.65096366405487,1.80258059501648,0.0,-0.378765612840652,18.9083728790283,0.792429327964783,0.601892173290253,0.0,31.0507774353027,0.967251718044281,0.24727563560009,0.0263114888221025,-0.0835680961608887,26.3179130554199,489.059997558594,0.630167424678802,0.0,21.8196353912354,2.283522605896,0.0,0.270296722650528,-0.103376008570194,0.0,5.55765581130981,0.668714940547943,1.0,4.42361116409302,0.100592233240604
+InChI%3D1S%2FC48H72O14%2Fc1-11-25%282%2943-28%285%2917-18-47%2862-43%2923-34-20-33%2861-47%2916-15-27%284%2942%2826%283%2913-12-14-32-24-55-45-40%2849%2929%286%2919-35%2846%2851%2958-34%2948%2832%2C45%2952%2959-39-22-37%2854-10%2944%2831%288%2957-39%2960-38-21-36%2853-9%2941%2850%2930%287%2956-38%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C33-45%2C49-50%2C52H%2C11%2C16%2C20-24H2%2C1-10H3%2Ft25-%2C26-%2C28-%2C30-%2C31-%2C33%2B%2C34-%2C35-%2C36-%2C37-%2C38-%2C39-%2C40%2B%2C41-%2C42-%2C43%2B%2C44-%2C45%3F%2C47%2B%2C48%3F%2Fm0%2Fs1,13.5404386520386,6.05961799621582,14.503776550293,3.03833699226379,0.0,0.638092994689941,2323.0,47.2979698181152,6.34796667098999,,2.0524959564209,72.8425674438477,0.569714188575745,9.1360912322998,26.5580558776855,14.5039873123169,4.37325000762939,-1.00763356685638,75.9702072143555,0.889391303062439,11.33873462677,0.0,117.71736907959,10.5597095489502,-0.0970097929239273,0.504789769649506,-0.178734108805656,141.58723449707,15818.1396484375,7.45288896560669,0.0,145.250183105469,5.51196813583374,1.0,4.5650806427002,0.344570219516754,0.0833333358168602,21.1072673797607,1.63444399833679,3.0,10.6835670471191,1.32734656333923
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,1.43566012382507,0.0,2.89720273017883,1.09599328041077,0.0,0.0,138.0,0.0,1.8405876159668,86.7099990844727,0.286580353975296,32.4548568725586,0.0,2.75828766822815,0.0,5.16705656051636,0.5,-0.242748066782951,32.3120613098145,0.714299917221069,2.76215481758118,2.0,39.5359992980957,3.89250564575195,0.2088283598423,0.0,-0.118126168847084,30.4156894683838,805.049987792969,2.96262621879578,1.0,25.4972801208496,0.926776707172394,1.0,1.43813097476959,-0.00190092669799924,0.0,7.40816307067871,0.0,0.0,6.12244892120361,0.0
+InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,3.24401473999023,0.5,4.87876176834106,0.55030745267868,5.67623996734619,0.0,246.0,12.2839937210083,1.15677285194397,,0.61980938911438,23.2730026245117,0.104725830256939,1.69709599018097,0.0,3.23851728439331,0.0,-0.47565495967865,22.9904937744141,0.840407490730286,1.81945860385895,0.0,38.5317687988281,2.42321848869324,0.274719446897507,0.162817075848579,-0.10408503562212,31.6523418426514,594.059997558594,1.42742276191711,0.0,31.0123291015625,1.94868838787079,0.0,0.812174081802368,0.0108337011188269,0.201184466481209,4.83555555343628,0.247193872928619,0.0,2.40000009536743,0.789246201515198
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,1.94841480255127,0.0,0.0,0.587174296379089,0.0,0.25,70.0,0.0,1.01645171642303,94.0,0.417277187108994,24.4615612030029,0.0,1.08075726032257,1.19055080413818,2.13226652145386,0.70710676908493,-0.369916975498199,24.2630100250244,0.708232641220093,0.594219148159027,1.0,26.8959255218506,1.02398812770844,0.349547892808914,0.0,-0.282145082950592,20.346492767334,271.059997558594,0.354670852422714,1.0,15.4393062591553,1.33502495288849,1.0,0.0,0.11801590025425,0.0,4.0,0.0,1.0,3.70247936248779,0.0
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,5.11621618270874,0.0,4.52188587188721,0.727733850479126,6.48384094238281,1.62865054607391,465.0,14.4383792877197,1.24337410926819,80.6699981689453,0.671149611473083,40.4512176513672,0.116858467459679,1.37565720081329,0.0,3.17750811576843,0.730296730995178,-0.316678464412689,31.2985782623291,0.93472146987915,1.51420867443085,0.0,51.6930084228516,2.01516962051392,0.0776693597435951,0.0817336365580559,0.0330509319901466,52.8098297119141,472.100006103516,1.30798602104187,0.0,49.9362373352051,3.05568814277649,3.0,0.613401293754578,-0.3865966796875,0.0,8.13148307800293,0.878584921360016,1.0,5.25,0.276854544878006
+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%29,1.81439781188965,0.0,8.73702907562256,0.255252510309219,3.14734530448914,0.0,194.0,11.1401453018188,0.570337891578674,41.8199996948242,0.27905410528183,16.9089260101318,0.0410666055977345,0.765579283237457,1.01626551151276,2.14216327667236,0.5,-0.258491635322571,17.3286457061768,0.791488230228424,0.857429087162018,,23.5455856323242,1.42868208885193,0.199997544288635,0.0675251036882401,-0.0879223123192787,23.1587371826172,519.030029296875,0.969816863536835,,18.9928302764893,0.75809121131897,0.0,0.464180260896683,0.00060497474623844,0.0,5.36507940292358,0.136082768440247,1.0,2.76543211936951,0.251375645399094
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.40824830532074,0.0,6.08364343643188,0.188982233405113,0.0,0.0,45.0,3.04182171821594,0.218217894434929,0.0,0.0253398139029741,14.7127532958984,0.0,0.188982233405113,0.0,0.985086858272552,0.0,-0.00822960771620274,8.95173740386963,0.437964081764221,0.145478591322899,,11.9034748077393,0.560145676136017,-0.0041178073734045,0.0363696478307247,-0.000310150673612952,8.90347480773926,102.01000213623,0.31843826174736,,2.95173740386963,0.288675129413605,,0.0727392956614494,-1.23409672596608e-05,0.0,2.34375,0.0,,1.5,0.102062076330185
+InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,6.93012809753418,0.0,13.497633934021,2.44885730743408,7.27739477157593,0.409913837909698,603.0,25.3226547241211,6.48212814331055,57.5299987792969,0.267301738262177,29.3234062194824,1.02234101295471,11.4271841049194,6.02293872833252,10.211859703064,0.0,-0.116824418306351,30.9962768554688,0.811223030090332,16.3264007568359,0.0,49.1028366088867,8.7630443572998,-0.0112868472933769,0.94347369670868,-0.00525162275880575,54.328369140625,4198.02978515625,7.03657674789429,0.0,49.328369140625,2.95213150978088,1.0,5.27171230316162,-0.000274349440587685,0.0833333358168602,7.35626983642578,1.02234101295471,2.0,3.33615493774414,0.976046919822693
+InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,3.73083829879761,0.669432938098907,12.3567848205566,0.675431251525879,3.24218940734863,0.0,665.0,16.3070964813232,1.32937717437744,,0.705131709575653,38.8905944824219,0.0734880417585373,1.67420542240143,2.05043816566467,4.47845315933228,0.908560276031494,-0.448169529438019,34.6886711120605,0.953469157218933,1.77848434448242,0.0,48.3285636901855,2.99605178833008,0.0666452944278717,0.145061954855919,0.138980746269226,50.1582832336426,1899.07995605469,1.93850481510162,0.0,45.8195114135742,1.50066709518433,1.0,1.08461558818817,-0.152998298406601,0.117851130664349,10.6837606430054,0.303155303001404,0.0,5.75778532028198,0.441747069358826
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,4.10631465911865,0.5,0.0,2.16845107078552,0.0,0.333333343267441,86.0,0.0,2.17930173873901,65.5699996948242,0.704494714736938,43.8865509033203,0.377528458833694,2.579829454422,0.666666686534882,2.31156826019287,1.63299322128296,-0.361801147460938,26.7360820770264,0.644509434700012,2.66908669471741,0.0,56.8170166015625,1.21872746944427,0.00805314723402262,0.0,-0.225631818175316,51.2801818847656,229.080001831055,0.538121998310089,1.0,41.0520553588867,2.31294894218445,1.0,0.0,0.352173954248428,0.0,3.80622839927673,0.709305644035339,1.0,2.77777767181396,0.0
+InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,2.64256739616394,0.0,5.97891187667847,0.34454944729805,4.17979383468628,0.16666667163372,360.0,9.36579990386963,0.781716525554657,40.4599990844727,0.563475012779236,24.7633590698242,0.0646115019917488,1.13643515110016,1.78482556343079,3.08841872215271,0.577350258827209,-0.564393401145935,24.8240356445312,0.607832610607147,1.28214597702026,0.0,34.2592124938965,2.01892852783203,0.566846787929535,0.12275443226099,-0.520853102207184,34.4853324890137,1344.06994628906,1.29169356822968,0.0,36.3665313720703,1.10490465164185,0.0,0.744679570198059,0.440394252538681,0.078567422926426,8.58501815795898,0.247525274753571,2.0,4.48753452301025,0.509192645549774
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,4.56718683242798,0.0,4.84461307525635,0.588813781738281,3.53277564048767,1.44224953651428,309.0,8.86262512207031,1.13761103153229,71.5199966430664,0.516446053981781,39.3967247009277,0.114049226045609,1.60648703575134,0.777652323246002,3.12361669540405,0.0,-0.220529720187187,29.7418823242188,0.197015464305878,2.05003142356873,0.0,45.4100112915039,2.28157877922058,-0.0224957801401615,0.0383675172924995,0.163731664419174,47.4729919433594,790.109985351562,1.5752956867218,0.0,56.1204414367676,2.72697305679321,4.0,0.927684962749481,-0.0129569862037897,0.0,8.90909099578857,0.851455628871918,0.0,5.5,0.124002821743488
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,2.15380668640137,0.0,0.333333343267441,0.516346037387848,3.30192732810974,0.0,80.0,5.65685415267944,1.01162731647491,26.0200004577637,0.0189050417393446,10.3599882125854,0.131445854902267,0.882540822029114,5.42161178588867,1.88237142562866,0.0,-0.00777870789170265,10.1661853790283,0.509381771087646,1.17420744895935,0.0,14.3323707580566,0.982852399349213,-0.00169519090559334,0.0745281279087067,0.000671955232974142,13.498556137085,439.010009765625,0.630813658237457,0.0,6.33237028121948,0.942809045314789,0.0,0.205973982810974,0.0014538960531354,0.0,2.93877553939819,0.333333343267441,0.0,1.75,0.222222223877907
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.647939085960388,0.0,0.0,12.0,0.0,0.0,0.0,0.274052321910858,23.4295959472656,0.0,0.0,0.0,0.0,0.0,-0.213030725717545,9.06704521179199,0.604462027549744,0.0,0.0,29.8908538818359,0.0,0.0760045647621155,0.0,0.0,0.0,4.03999996185303,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,4.19486522674561,0.0,14.0052347183228,0.821686208248138,3.5395290851593,0.0,333.0,18.0313930511475,1.76092565059662,,0.293274015188217,38.9199523925781,0.213764876127243,2.47250819206238,0.0,4.08555698394775,0.0,-0.160541728138924,28.9003086090088,0.619110703468323,3.08598327636719,0.0,43.4955825805664,2.80778479576111,0.104362353682518,0.100394360721111,-0.178412735462189,50.4159812927246,834.049987792969,1.93493592739105,0.0,51.8389778137207,1.52712869644165,0.0,1.02913534641266,0.157623410224915,0.0,7.2664361000061,0.688258171081543,1.0,3.44047069549561,0.301031023263931
+InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,3.78752446174622,0.0,5.51854038238525,1.33302557468414,1.31037068367004,0.0,214.0,7.22055578231812,1.69994032382965,,0.305003017187119,25.6216793060303,0.190184742212296,1.79290997982025,1.53261888027191,3.02722191810608,0.333333343267441,-0.0886966586112976,20.5017585754395,0.828393161296844,1.7035984992981,0.0,31.2838649749756,1.79151511192322,-0.0664209350943565,0.176137447357178,-0.0134287076070905,32.6190643310547,721.039978027344,1.13378620147705,0.0,19.72265625,1.78617906570435,1.0,0.570277631282806,0.0121469367295504,0.0833333358168602,4.7039999961853,0.603553414344788,0.0,2.6514048576355,0.603056311607361
+InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,5.76719188690186,0.0,6.56171941757202,1.22196161746979,13.5745048522949,0.94494080543518,534.0,23.052490234375,2.77030611038208,,0.658609807491302,30.9054145812988,0.324476182460785,3.90453624725342,1.60201346874237,6.15674209594727,0.0,-0.23750464618206,33.0737266540527,0.84223347902298,4.88445854187012,0.0,49.426815032959,4.78015518188477,-0.124323338270187,0.755220532417297,-0.154291987419128,52.0220603942871,2054.07006835938,3.37702131271362,0.0,52.8895721435547,2.31368446350098,2.0,2.20120310783386,0.286051571369171,0.19245009124279,6.51878690719604,0.810043215751648,1.0,2.9512140750885,1.42468857765198
+InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,2.97240233421326,0.0,14.4383573532104,0.534113764762878,2.94168281555176,0.0,314.0,14.3306255340576,1.39080572128296,,0.121351160109043,19.7199764251709,0.166297644376755,1.92098355293274,2.74635624885559,3.7508020401001,0.0,-0.0363325290381908,22.0247287750244,0.903376519680023,2.28311467170715,0.0,30.3294811248779,2.5759642124176,-0.0586581453680992,0.181379377841949,0.0335275791585445,29.9971122741699,1179.02001953125,1.72290027141571,0.0,26.3294811248779,0.990399062633514,0.0,0.924260079860687,0.00127324962522835,0.078567422926426,6.18549346923828,0.40432870388031,0.0,2.88000011444092,0.532351434230804
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,2.64976906776428,0.0,1.96925938129425,0.310001134872437,5.08567523956299,1.43247032165527,202.0,7.43653535842896,0.530334234237671,86.9899978637695,0.463748753070831,18.8723449707031,0.0427564010024071,0.55855268239975,0.831968307495117,1.74266445636749,0.961124539375305,-0.204763993620872,16.9925518035889,0.78443706035614,0.594223082065582,0.0,23.7632961273193,1.00013327598572,0.0160555709153414,0.0383675172924995,0.0289557874202728,26.5340423583984,519.049987792969,0.605089843273163,0.0,20.0953884124756,1.06622350215912,1.0,0.284876465797424,-0.219823092222214,0.0,5.91499996185303,0.3900166451931,3.0,3.5,0.198741674423218
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,3.17546796798706,1.5,3.30192732810974,1.09271574020386,0.333333343267441,0.5,220.0,5.65685415267944,1.95733618736267,103.730003356934,0.471293717622757,32.0105018615723,0.0124225998297334,1.89544641971588,0.755928933620453,4.15885210037231,0.825481832027435,-0.375673890113831,31.4600963592529,0.958217203617096,1.34018862247467,0.0,39.1643333435059,1.84313929080963,0.346277505159378,0.0237628296017647,-0.249108284711838,34.4845085144043,436.079986572266,1.06243455410004,1.0,26.6522636413574,1.63090085983276,2.0,0.536446928977966,0.012201658450067,0.0,6.07438039779663,0.16666667163372,0.0,4.07679986953735,0.107038088142872
+InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,4.80073833465576,0.608220219612122,4.55375957489014,0.728827059268951,5.04042720794678,0.0,592.0,12.6744508743286,1.1477210521698,,0.934381783008575,40.6767501831055,0.0852368548512459,1.19445610046387,2.70717000961304,3.28975582122803,0.825481832027435,-0.534161746501923,32.3541069030762,0.855869352817535,1.2579607963562,0.0,51.8040962219238,1.97649586200714,0.020424934104085,0.0607335232198238,0.105499461293221,52.85302734375,921.090026855469,1.22076666355133,0.0,43.4594535827637,2.7923846244812,1.0,0.569334506988525,-0.0931133553385735,0.0,9.27392292022705,0.717530488967896,0.0,6.28231477737427,0.268025726079941
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,4.19927072525024,0.142857149243355,0.0,0.775280058383942,14.2036352157593,0.142857149243355,228.0,0.0,2.17047929763794,52.5999984741211,0.691639840602875,51.9488906860352,0.323284298181534,3.04640102386475,3.79042077064514,3.74773645401001,1.06904494762421,-0.367120206356049,27.7995014190674,0.683030724525452,4.23468828201294,0.0,44.4912033081055,2.35550689697266,0.249956741929054,0.0864933356642723,-0.36782830953598,75.1672744750977,270.079986572266,1.4594361782074,0.0,89.1520309448242,1.46342706680298,2.0,0.593032777309418,-0.00243185204453766,0.0,6.43787002563477,0.635957181453705,0.0,2.96296286582947,0.190914839506149
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,1.49750399589539,0.0,4.25141477584839,0.262047737836838,1.31037068367004,0.16666667163372,113.0,8.42163562774658,0.466365814208984,66.4800033569336,0.177816107869148,12.9089260101318,0.0304290316998959,0.444766581058502,0.0,1.50112199783325,0.0,-0.0483549349009991,11.8303689956665,0.874161958694458,0.391290724277496,0.0,15.494553565979,0.832553684711456,-0.0663744285702705,0.0284601077437401,0.0383387245237827,15.0480194091797,374.029998779297,0.497930467128754,0.0,9.32864665985107,0.6910440325737,0.0,0.210006877779961,0.0194758679717779,0.0,4.13265323638916,0.117851130664349,2.0,2.5,0.131445854902267
+InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,1.52501964569092,0.333333343267441,15.2205934524536,0.332278817892075,2.70160007476807,0.0,264.0,15.0520544052124,0.569417059421539,,0.332214176654816,18.5489387512207,0.0410666055977345,0.771231472492218,0.0,2.63228487968445,0.0,-0.145065814256668,20.3283672332764,0.584869921207428,0.882834792137146,0.0,23.3283672332764,1.72765398025513,-0.0858616009354591,0.067183643579483,0.0801350101828575,24.1028366088867,817.02001953125,1.16826987266541,0.0,21.3283672332764,0.673540234565735,0.0,0.582435548305511,-0.00727491872385144,0.0,5.76000022888184,0.136082768440247,0.0,3.26326751708984,0.273001730442047
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,2.12630128860474,0.0,1.65096366405487,0.33947429060936,1.65096366405487,0.5,99.0,5.85380077362061,0.607304692268372,60.1599998474121,0.0742227435112,13.2689142227173,0.0605351217091084,0.487679213285446,1.5,1.47363948822021,0.0,-0.00237060966901481,12.439302444458,0.525822341442108,0.521502315998077,0.0,17.1033935546875,0.74143785238266,-0.00794222764670849,0.0487034358084202,-0.027372021228075,16.159294128418,251.039993286133,0.479971617460251,0.0,10.0207262039185,0.971404492855072,2.0,0.19537553191185,-0.0208770800381899,0.0,3.59999990463257,0.333333343267441,0.0,2.21453285217285,0.175366476178169
+InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,3.61860227584839,0.721124768257141,3.45315456390381,2.61967253684998,2.80396580696106,0.0,366.0,7.79088926315308,4.10390710830688,,0.636767864227295,50.0765380859375,0.0512124449014664,5.87103366851807,1.01104032993317,8.13221454620361,0.721124768257141,-0.528520226478577,44.4209365844727,0.773522734642029,5.09421539306641,1.0,62.4234161376953,6.14553833007812,0.441799938678741,0.125403538346291,-0.365675359964371,55.4103469848633,949.090026855469,3.69557547569275,1.0,56.2199554443359,1.88998627662659,1.0,2.51648759841919,0.293337136507034,0.078567422926426,7.51300716400146,0.219821989536285,0.0,4.26035499572754,0.550597846508026
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,1.49750399589539,0.0,3.30192732810974,0.199535593390465,1.31037068367004,0.16666667163372,113.0,7.06555128097534,0.340111911296844,46.5299987792969,0.335326611995697,13.3234071731567,0.0138888889923692,0.332247048616409,0.908560276031494,1.28840231895447,0.577350258827209,-0.215966641902924,12.3283681869507,0.926553547382355,0.298439592123032,0.0,16.1028366088867,0.715364038944244,0.0962759256362915,0.0263114888221025,-0.022533169016242,15.3246440887451,251.029998779297,0.431162893772125,0.0,9.66045951843262,0.6910440325737,1.0,0.156356409192085,-0.00159477663692087,0.0,4.13265323638916,0.117851130664349,1.0,2.5,0.131445854902267
+InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,3.07492995262146,0.825481832027435,3.81983685493469,1.75362348556519,3.41702961921692,0.0,336.0,7.22433853149414,2.24464058876038,98.6900024414062,0.571277439594269,37.2360305786133,0.0290384758263826,4.13768196105957,5.73078727722168,5.10747289657593,0.825481832027435,-0.418965280056,36.5895004272461,0.856311082839966,3.68111062049866,0.0,47.2756652832031,4.45813608169556,0.287029683589935,0.0252291187644005,-0.253193527460098,47.2210273742676,1654.06994628906,1.91632831096649,1.0,54.7822265625,2.28172492980957,1.0,1.23023462295532,0.173102453351021,0.0,9.33333301544189,0.164266422390938,0.0,6.97887992858887,0.107038088142872
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,3.73761868476868,0.0,0.0,0.811649680137634,4.61053943634033,0.0,209.0,0.0,1.23545789718628,,0.538541257381439,19.9888896942139,0.160712629556656,0.925720572471619,8.7578649520874,2.28188681602478,0.5,-0.533352255821228,19.6581287384033,0.781006157398224,1.13728260993958,0.0,28.3454780578613,1.06164133548737,0.569532632827759,0.0356932729482651,-0.482667744159698,29.6509590148926,953.059997558594,0.74420577287674,0.0,23.3493118286133,1.66385459899902,1.0,0.418345719575882,0.33500662446022,0.0,6.25,0.63467675447464,0.0,4.0,0.182469829916954
+InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,2.53502583503723,0.25,28.676248550415,0.434377789497375,4.32963848114014,1.18558597564697,1119.0,9.97117710113525,0.792209148406982,,0.743053436279297,34.6468124389648,0.0723477751016617,0.89466255903244,0.244005858898163,5.9690318107605,2.21305155754089,-0.245461076498032,32.6567344665527,0.699552178382874,0.784355700016022,0.0,39.7595710754395,3.95050001144409,-0.271552234888077,0.0768247172236443,0.193350970745087,40.8611717224121,4906.06005859375,2.46282744407654,0.0,34.5377655029297,1.08861255645752,1.0,1.52827513217926,-0.0558077432215214,0.096225045621395,18.5599994659424,0.310875236988068,3.0,13.9171600341797,0.302175432443619
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,2.12537145614624,0.0,0.0,0.306806236505508,0.5,0.5,75.0,1.41421353816986,0.681834280490875,63.6399993896484,0.240893259644508,12.6289024353027,0.0884900167584419,0.65086829662323,2.14913988113403,1.38297247886658,0.0,-0.136895745992661,12.1040439605713,0.837854206562042,0.472391486167908,0.0,16.9895553588867,0.65975022315979,-0.0305178519338369,0.0652283281087875,0.0779091194272041,14.62965965271,234.050003051758,0.252809941768646,0.0,9.60148525238037,0.897568464279175,2.0,0.0864295363426208,-0.0146015724167228,0.096225045621395,2.93877553939819,0.350732952356339,0.0,1.55017304420471,0.318447262048721
+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%29,3.13647961616516,0.0,0.0,0.86154294013977,4.94145393371582,0.25,142.0,1.76976454257965,2.21879625320435,52.5699996948242,0.38096958398819,59.5270042419434,0.310364365577698,2.41852307319641,4.97323322296143,3.85517859458923,0.0,-0.254723221063614,21.1477851867676,0.750127851963043,3.20628142356873,0.0,34.4887542724609,1.92071497440338,0.146929457783699,0.0946034938097,-0.106204174458981,52.6884498596191,779.049987792969,1.31177186965942,0.0,34.456485748291,1.20311808586121,1.0,0.671682357788086,0.000318187871016562,0.0,4.67999982833862,0.468478739261627,1.0,2.34319519996643,0.207632824778557
+InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,6.02672100067139,0.200000002980232,12.5511426925659,8.88493728637695,8.14021778106689,0.0,736.0,16.7375469207764,13.1485500335693,59.3199996948242,0.624286234378815,205.715759277344,4.09521913528442,14.1789312362671,3.86416602134705,9.6961727142334,0.534522473812103,-0.28435018658638,56.4373474121094,0.801273822784424,19.6157245635986,0.0,206.635040283203,5.17225170135498,-0.0436582155525684,2.62538146972656,0.150785148143768,207.410308837891,1731.07995605469,4.03642845153809,0.0,100.689826965332,3.61310958862305,1.0,1.77733945846558,-0.242783635854721,0.440455734729767,9.86805534362793,0.89193731546402,0.0,5.88000011444092,1.82885372638702
+InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,1.95003366470337,0.0,5.35114765167236,0.463307350873947,0.793700516223907,0.5,273.0,7.33870029449463,0.730402410030365,,0.336277455091476,28.0616321563721,0.025000000372529,0.86939126253128,0.0,2.50796556472778,0.0,-0.253738969564438,22.748140335083,0.751439154148102,0.892299115657806,0.0,32.3524856567383,1.65632140636444,0.141891732811928,0.0861476957798004,-0.153930246829987,26.6171169281006,512.080017089844,1.06995296478271,0.0,23.5227012634277,1.23438096046448,2.0,0.524088442325592,0.237328395247459,0.117851130664349,6.25,0.0833333358168602,0.0,4.0,0.297409504652023
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,17.9416656494141,0.0,0.0,5.49936676025391,0.0,0.0,218.0,0.0,21.6349868774414,0.0,0.537679433822632,105.840286254883,7.32742929458618,46.4662895202637,0.0,15.9948968887329,0.0,0.0640422403812408,46.4691123962402,0.681740701198578,95.3409118652344,0.0,125.025894165039,14.6378126144409,-0.113140396773815,12.4850835800171,-0.516125321388245,277.422973632812,256.109985351562,13.1021499633789,0.0,257.476348876953,4.779700756073,0.0,10.4271688461304,0.098790593445301,0.875347077846527,2.22222232818604,5.76606512069702,0.0,0.473372787237167,10.5035638809204
+InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,2.63327765464783,1.5,7.14792346954346,1.1253889799118,0.333333343267441,0.0,352.0,5.09195375442505,1.77220225334167,,0.564009070396423,35.1815376281738,0.0263523142784834,2.76216554641724,0.63245552778244,5.09321546554565,0.0,-0.52638852596283,36.3778915405273,0.935493528842926,2.30330276489258,0.0,46.0511436462402,3.88431334495544,0.47345107793808,0.0750136449933052,-0.378824293613434,41.8908805847168,1301.07995605469,1.76038193702698,1.0,42.8579940795898,1.46423423290253,0.0,1.07954955101013,0.213353931903839,0.117851130664349,7.85204076766968,0.0833333358168602,0.0,4.76470565795898,0.244929805397987
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,3.33378648757935,0.0,0.25,0.691946685314178,9.1254653930664,0.0,132.0,5.24148273468018,1.95765221118927,47.5800018310547,0.327585756778717,45.5709915161133,0.302450954914093,2.62753510475159,0.0,3.1923041343689,0.0,-0.0217668302357197,22.1393203735352,0.572879195213318,3.17249298095703,0.0,35.9462699890137,1.89992594718933,-0.0224696286022663,0.0864933356642723,-0.168950691819191,64.5110931396484,14.0600004196167,0.88941341638565,0.0,65.2825164794922,1.04196584224701,0.0,0.434356480836868,0.0194336883723736,0.0,4.67999982833862,0.536491930484772,0.0,2.02040815353394,0.200526431202888
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,2.35468101501465,0.0,0.0,1.36988174915314,0.333333343267441,0.0,159.0,1.0,1.29109275341034,79.4800033569336,0.290184408426285,22.3966674804688,0.237170830368996,1.64220476150513,2.98176050186157,2.13768196105957,0.5,-0.211660414934158,18.0557765960693,0.803482115268707,1.80019319057465,1.0,21.3818340301514,1.41240847110748,0.0710713490843773,0.0,0.0193056203424931,22.5236263275146,779.049987792969,0.90626209974289,0.0,23.3926792144775,1.7990380525589,0.0,0.160761013627052,0.00876501575112343,0.0,6.47750854492188,0.433012694120407,1.0,6.1875,0.0
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,3.96077990531921,0.0,14.3924131393433,2.43861675262451,1.53261888027191,0.0,357.0,14.4207906723022,5.42511558532715,,0.293895304203033,30.5519638061523,0.780330061912537,7.63005495071411,1.26491105556488,8.42952251434326,0.0,-0.158580452203751,31.7079105377197,0.721796274185181,8.89351177215576,0.0,44.6260566711426,6.38297939300537,0.000962500867899507,0.163624063134193,0.0097903711721301,44.4106216430664,1387.06005859375,4.49433612823486,0.0,40.0688934326172,1.76291561126709,0.0,3.16883969306946,0.0326140969991684,0.144337564706802,7.2664361000061,0.488641947507858,0.0,3.92561984062195,0.301031023263931
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,9.36445236206055,0.0,0.0,2.99182367324829,7.24288654327393,0.0,192.0,3.14734530448914,10.2446041107178,0.0,0.342368513345718,79.7020263671875,2.90385413169861,17.654426574707,0.0,9.79196166992188,0.0,-0.0140093760564923,35.613899230957,0.660622954368591,29.7396392822266,0.0,79.8440246582031,7.46047782897949,-0.11138341575861,2.47151970863342,-0.0686454325914383,159.398941040039,370.079986572266,5.9508228302002,0.0,124.881561279297,2.80291223526001,0.0,4.23353624343872,-0.0426623672246933,0.161900758743286,3.17896270751953,2.54480147361755,0.0,0.998959422111511,2.45943522453308
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,3.06982517242432,0.0,3.96540641784668,3.46349477767944,4.24264049530029,0.25,183.0,6.87156677246094,1.9916273355484,62.6800003051758,0.436678647994995,47.1749382019043,0.103087343275547,2.9832911491394,0.0,3.29388976097107,0.0,-0.261816471815109,27.6350154876709,0.824535429477692,3.666170835495,1.0,75.3890151977539,2.54415130615234,0.110318750143051,0.171335071325302,0.0260087978094816,42.1041107177734,201.070007324219,1.84061539173126,0.0,39.1493873596191,2.35380864143372,2.0,0.98825889825821,-0.228164657950401,0.0641500279307365,4.34911251068115,0.36982524394989,0.0,2.48828125,0.615596115589142
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.40824830532074,0.0,6.08364343643188,0.102062076330185,0.0,0.0,45.0,3.04182171821594,0.144337564706802,17.0699996948242,0.119860500097275,7.77446889877319,0.0,0.153093114495277,0.0,1.4112309217453,0.0,-0.0240863692015409,7.33209180831909,0.321160882711411,0.144337564706802,0.0,8.66418361663818,0.946114242076874,-0.0319590643048286,0.0360843911767006,-0.00359773938544095,5.66418409347534,247.009994506836,0.632392168045044,0.0,1.33209192752838,0.288675129413605,1.0,0.0721687823534012,-0.000287080794805661,0.0,2.34375,0.0,0.0,1.5,0.102062076330185
+InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,4.19486522674561,0.0,14.0052347183228,0.695698022842407,3.5395290851593,0.0,333.0,18.0313930511475,1.61544716358185,,0.331310391426086,32.7092437744141,0.213764876127243,2.35777282714844,0.0,3.83358073234558,0.0,-0.172481164336205,27.5303554534912,0.71866762638092,2.92925190925598,0.0,40.7556800842285,2.68179655075073,0.098351038992405,0.0793963372707367,-0.173962950706482,47.6760749816895,834.049987792969,1.79920256137848,0.0,50.4690246582031,1.52712869644165,0.0,0.89597338438034,0.163497358560562,0.0,7.2664361000061,0.688258171081543,1.0,3.44047069549561,0.301031023263931
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,3.31335735321045,0.0,8.35640335083008,0.81125545501709,3.51675915718079,0.0,455.0,10.7220325469971,1.40104818344116,,0.550151169300079,48.767162322998,0.103894390165806,2.21787714958191,0.705183923244476,3.99408674240112,0.200000002980232,-0.374109864234924,32.1809692382812,0.845750093460083,2.13566446304321,0.0,47.1983489990234,3.08331823348999,0.164148956537247,0.101916909217834,-0.0434444472193718,53.1175231933594,1258.07995605469,1.4424055814743,0.0,67.4676971435547,1.42194581031799,1.0,0.88371878862381,-0.139303356409073,0.144337564706802,9.474609375,0.38490018248558,0.0,5.5,0.337396234273911
+InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,3.66347503662109,1.0626585483551,12.8536071777344,0.481433391571045,7.73351860046387,0.0,698.0,22.1577701568604,1.00851500034332,103.559997558594,0.930115342140198,34.9523086547852,0.0668821558356285,1.31220436096191,2.72532725334167,3.87170839309692,0.918299555778503,-0.572204411029816,35.8197555541992,0.839248418807983,1.41808581352234,0.0,47.7287712097168,2.53530478477478,0.297173351049423,0.0640665143728256,-0.53482460975647,52.6426734924316,1531.07995605469,1.62496542930603,0.0,54.3018379211426,1.41611611843109,1.0,0.768447875976562,0.445042312145233,0.0,12.8888893127441,0.303155303001404,0.0,6.99768590927124,0.34274035692215
+InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,4.34382247924805,0.0,4.30137777328491,2.02014660835266,3.87917613983154,0.0,318.0,11.1031303405762,2.17145109176636,,0.286580473184586,38.2799415588379,0.291222631931305,2.46755790710449,3.50282764434814,3.90527963638306,0.0,-0.148392304778099,27.4264812469482,0.853492021560669,2.84357643127441,0.0,42.0220375061035,2.54655718803406,-0.0119691276922822,0.100718222558498,0.024682080373168,42.4714469909668,1429.06005859375,1.54092633724213,0.0,45.2812843322754,2.52648544311523,0.0,0.964818298816681,-0.00077779171988368,0.144337564706802,7.05078125,0.753933906555176,1.0,4.48753452301025,0.291233360767365
+InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,3.29137468338013,0.0,0.0,0.58396053314209,8.09800910949707,0.5,119.0,0.0,1.38045263290405,,0.413994669914246,38.4071731567383,0.19560481607914,1.5317987203598,0.0,2.40994381904602,0.0,-0.145025447010994,20.017951965332,0.517884075641632,1.82233166694641,0.0,33.4705390930176,1.26207494735718,-0.121415629982948,0.0625963509082794,0.113941840827465,50.5102043151855,100.069999694824,0.694724321365356,0.0,40.6804885864258,1.28246867656708,1.0,0.287960469722748,-0.100691109895706,0.0,4.02216053009033,0.572955191135406,1.0,2.08333325386047,0.207632824778557
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,3.06982517242432,0.0,3.96540641784668,3.56898164749146,4.24264049530029,0.25,183.0,6.87156677246094,2.3341372013092,62.6800003051758,0.43500217795372,47.1749382019043,0.149249538779259,3.6075336933136,0.0,4.03246784210205,0.0,-0.228622242808342,27.6350154876709,0.787554740905762,4.68471479415894,1.0,75.3890151977539,3.24216198921204,0.0984530672430992,0.278502225875854,-0.0228299684822559,42.1041107177734,385.070007324219,2.48183035850525,0.0,39.1493873596191,2.35380864143372,2.0,1.46552443504333,-0.199142158031464,0.0641500279307365,4.34911251068115,0.36982524394989,0.0,2.48828125,0.615596115589142
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,5.83533191680908,0.0,4.71541213989258,1.78978300094604,8.03254318237305,0.100000001490116,372.0,15.7778415679932,3.18396806716919,40.4599990844727,0.110232055187225,24.5489387512207,0.543033123016357,3.48615097999573,11.8939819335938,4.74245452880859,0.0,-0.0408682525157928,24.6641845703125,0.505426228046417,3.88032364845276,0.0,37.328369140625,2.97808885574341,-0.00921308621764183,0.073350615799427,-0.00650922022759914,41.9925537109375,2198.02001953125,1.95373404026031,0.0,37.9925537109375,2.60959553718567,0.0,1.36320388317108,0.015094724483788,0.0,7.48611116409302,1.08662402629852,2.0,4.15879011154175,0.282691568136215
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,6.22369956970215,0.0,11.7611560821533,0.811091959476471,14.1615562438965,1.85661208629608,943.0,28.1874618530273,1.63616645336151,155.050003051758,0.542315006256104,43.2212219238281,0.12332459539175,2.03839635848999,1.7211811542511,5.14262294769287,0.686807036399841,-0.156027793884277,43.8993301391602,0.857674539089203,2.28320217132568,0.0,62.2516403198242,3.42178750038147,-0.0739272758364677,0.132100954651833,-0.0905019268393517,70.2455520629883,1876.11999511719,2.27375292778015,0.0,67.7951889038086,2.54052472114563,4.0,1.21420633792877,-0.0288224350661039,0.0,13.3752069473267,0.793623507022858,2.0,7.15856647491455,0.517360031604767
+InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,3.22963523864746,0.0,9.83856391906738,0.931535124778748,1.65096366405487,0.0,291.0,8.78538227081299,1.6217337846756,,0.297450453042984,37.2799415588379,0.128973498940468,2.57488942146301,0.482744693756104,4.1069598197937,0.0,-0.144292622804642,26.4264812469482,0.816309750080109,2.90368175506592,0.0,39.1879425048828,3.06139326095581,-0.0125471195206046,0.086346834897995,0.0031556102912873,39.9731712341309,1384.06005859375,1.8343311548233,0.0,51.3306350708008,1.64893853664398,0.0,1.2023104429245,0.00793385040014982,0.144337564706802,7.31985712051392,0.308925569057465,1.0,4.25,0.22113448381424
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,2.9506402015686,0.0,1.65096366405487,1.56154644489288,1.65096366405487,0.0,110.0,5.85380077362061,1.60304808616638,20.2299995422363,0.0887349471449852,20.4872226715088,0.292257726192474,1.46831023693085,2.63161587715149,2.11644005775452,0.0,-0.0199520103633404,14.2838296890259,0.790955007076263,1.72230970859528,0.0,22.5676593780518,1.15395152568817,-0.045547753572464,0.0500636547803879,0.0203751716762781,23.4996452331543,493.019989013672,0.84147435426712,0.0,14.2355670928955,1.98176753520966,0.0,0.353064090013504,0.00658525573089719,0.0,3.3950617313385,0.599679350852966,1.0,2.49307489395142,0.170103460550308
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,1.94548285007477,0.200000002980232,4.75757694244385,0.227670907974243,3.96540641784668,0.200000002980232,210.0,9.16719913482666,0.505391359329224,52.5999984741211,0.545748293399811,19.0978755950928,0.0448895953595638,0.676681220531464,1.83659911155701,1.91775572299957,1.26491105556488,-0.363224506378174,17.9925518035889,0.73504251241684,0.716039001941681,,23.5414905548096,1.25680637359619,0.191436752676964,0.0277777779847383,-0.029384208843112,25.3209190368652,660.039978027344,0.739975929260254,,26.6492881774902,0.743570029735565,,0.347360581159592,-0.327122509479523,0.0,7.34999990463257,0.248005643486977,,4.07679986953735,0.096225045621395
+InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,2.33358860015869,0.0,0.908560276031494,0.614465534687042,3.87917613983154,0.5,168.0,7.42111539840698,1.16525530815125,46.5299987792969,0.462374329566956,39.4616661071777,0.145718693733215,1.13314759731293,0.0,2.34347581863403,0.666666686534882,-0.165841609239578,21.1835803985596,0.725341320037842,1.51129293441772,0.0,33.1453514099121,1.34579718112946,-0.205116018652916,0.0793735086917877,0.18231463432312,42.568286895752,179.059997558594,0.911625981330872,0.0,32.4479637145996,1.28202176094055,1.0,0.406637728214264,-0.00785452965646982,0.0,5.18559551239014,0.284517794847488,1.0,3.59183669090271,0.205950379371643
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.75,0.0,1.0,2.20710682868958,0.0,0.0,38.0,0.0,1.06066012382507,0.0,0.164992839097977,15.0727415084839,0.0,1.55622899532318,0.0,1.46155202388763,0.0,-0.106648869812489,8.6164779663086,0.60404109954834,0.400891870260239,0.0,10.1179227828979,1.20267558097839,-0.0220172274857759,0.0,0.0825010687112808,6.44227266311646,319.019989013672,0.0,0.0,8.85521221160889,1.56066012382507,0.0,0.0,-0.0363313965499401,0.0,2.34375,0.0,0.0,6.0,0.0
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,1.92735350131989,0.0,3.53277564048767,0.427579373121262,2.40685200691223,0.5,144.0,6.28519821166992,0.550152063369751,46.5299987792969,0.38379779458046,23.0361614227295,0.0215165745466948,0.541674971580505,1.70914804935455,1.6918066740036,0.666666686534882,-0.153553768992424,16.2801055908203,0.775847613811493,0.525110840797424,0.0,23.6704959869385,0.975118100643158,-0.150664940476418,0.0428372696042061,0.123567394912243,21.7807807922363,328.040008544922,0.564120888710022,0.0,16.8799991607666,1.0618349313736,1.0,0.28332856297493,0.0386367365717888,0.0,5.02422142028809,0.235702261328697,1.0,3.70370364189148,0.142258897423744
+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%29,2.73729491233826,0.333333343267441,3.14734530448914,1.09919619560242,3.14734530448914,0.0,208.0,6.85405731201172,1.08976674079895,51.0499992370605,0.422109037637711,18.6833953857422,0.0328614637255669,1.63325119018555,3.10280632972717,2.44751119613647,0.63245552778244,-0.309886932373047,18.9928302764893,0.611912786960602,1.84952402114868,,29.2060451507568,1.81172013282776,0.124199606478214,0.190714806318283,0.0409429334104061,25.2652988433838,784.039978027344,1.22671377658844,,21.6570148468018,1.96519804000854,,0.60541707277298,-0.165384143590927,0.0833333358168602,4.7039999961853,0.136082768440247,,2.83111119270325,0.58547580242157
+InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,2.47874140739441,0.0,13.9952611923218,0.540930271148682,4.24264049530029,0.0,231.0,14.2708406448364,1.02157700061798,20.3099994659424,0.207722350955009,19.1344566345215,0.113993309438229,1.30304384231567,2.55577230453491,2.95353531837463,0.0,-0.12873138487339,19.8306484222412,0.706077873706818,1.68163049221039,0.0,26.0517425537109,2.02678084373474,0.0487277060747147,0.0370370373129845,-0.024456487968564,27.660737991333,990.02001953125,1.42042076587677,0.0,27.9931087493896,0.970227897167206,1.0,0.662008166313171,0.00293182791210711,0.0,6.96320009231567,0.367711216211319,0.0,3.75,0.117851130664349
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.642228543758392,0.0,7.73231601715088,0.353553384542465,0.5,0.0,92.0,5.63817358016968,0.321975260972977,26.0200004577637,0.0299612805247307,10.3599882125854,0.0,0.439826399087906,1.15470051765442,1.40050220489502,0.0,-0.00714539038017392,10.1661853790283,0.751647353172302,0.377862244844437,0.0,12.3323707580566,0.985878348350525,-0.0102679599076509,0.0226804614067078,0.0014676081482321,9.16618537902832,439.010009765625,0.564235091209412,0.0,7.33237028121948,0.61237245798111,0.0,0.214650183916092,0.000889695598743856,0.0,4.0,0.0,0.0,3.11111116409302,0.0721687823534012
+InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,4.92043304443359,0.0,19.1707859039307,1.89205646514893,3.01175236701965,0.0,1141.0,18.6885356903076,2.71184825897217,26.2999992370605,0.286501944065094,34.5489387512207,0.249318152666092,3.53364133834839,8.3827018737793,5.81564903259277,0.5,-0.205071851611137,33.9962768554688,0.735034584999084,3.44261074066162,0.0,44.4386520385742,3.73140048980713,0.116259053349495,0.158098042011261,-0.0611844472587109,45.6604614257812,4569.02001953125,1.98293280601501,0.0,38.6641845703125,2.74146008491516,1.0,1.41013729572296,0.00548312906175852,0.0,16.6316928863525,0.534517824649811,0.0,13.0375738143921,0.218443363904953
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.80213809013367,0.0,3.96540641784668,0.542526960372925,2.38110160827637,0.94494080543518,105.0,5.55315780639648,1.03281950950623,71.620002746582,0.272041648626328,20.8111476898193,0.11712346971035,1.45228886604309,0.0,2.35721158981323,0.0,-0.165845021605492,22.3943252563477,0.843316614627838,1.43801152706146,0.0,28.7728691101074,1.71350407600403,0.149628207087517,0.182958841323853,-0.182315424084663,26.8850765228271,192.050003051758,0.994844377040863,0.0,17.5436458587646,1.54011297225952,2.0,0.430215120315552,0.0627093464136124,0.0680413842201233,2.75,0.428855359554291,1.0,1.33136093616486,0.684640526771545
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,2.37329196929932,0.0,1.0,0.486501425504684,6.08364343643188,0.5,107.0,4.74510288238525,0.953509449958801,46.5299987792969,0.414149522781372,30.7489147186279,0.0984921529889107,1.27276432514191,1.61098504066467,2.08938550949097,0.5,-0.179846987128258,18.2318420410156,0.775635361671448,1.48338282108307,0.0,27.9097862243652,1.39634561538696,0.0126771638169885,0.0661673992872238,-0.167819365859032,35.0153160095215,205.050003051758,0.856650769710541,0.0,37.8123054504395,1.05193173885345,1.0,0.244910433888435,0.161904260516167,0.0,4.48148155212402,0.331264495849609,1.0,2.26843094825745,0.182469829916954
+InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,2.68069767951965,0.0,8.3165111541748,0.628559231758118,7.13593721389771,0.25,403.0,16.4871616363525,1.58955371379852,,0.385847330093384,30.8111476898193,0.141514807939529,2.61138033866882,2.15865564346313,5.69771766662598,0.400000005960464,-0.0798235014081001,28.0554981231689,0.753053843975067,3.32676243782043,1.0,35.8306770324707,4.63077735900879,-0.050405390560627,0.170400381088257,-0.134456500411034,39.6610488891602,2038.05004882812,3.5913724899292,0.0,42.7083549499512,1.08251559734344,2.0,1.98993325233459,-0.0170368682593107,0.0,9.33333301544189,0.296023726463318,0.0,4.99671268463135,0.234186708927155
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.81649661064148,0.0,1.0,0.115470051765442,0.333333343267441,0.200000002980232,58.0,2.82842707633972,0.118306443095207,32.5900001525879,0.198094815015793,10.2689142227173,0.0,0.088967464864254,0.0,0.6363884806633,0.0,-0.0912953838706017,9.35654258728027,0.561708986759186,0.0860826075077057,0.0,12.4358568191528,0.31819424033165,-0.0210751444101334,0.01490711979568,0.0631899237632751,9.10348606109619,88.0400009155273,0.185819894075394,0.0,2.66418385505676,0.577350258827209,0.0,0.0298142395913601,-0.0779722630977631,0.0,2.51999998092651,0.0,2.0,1.79999995231628,0.16666667163372
+InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,2.73131132125854,0.0,3.24283146858215,1.18406677246094,3.30192732810974,0.0,223.0,9.20227718353271,1.29027354717255,,0.221784844994545,17.1344566345215,0.0625,2.10364699363708,4.5214262008667,2.76106548309326,0.0,-0.0921007469296455,17.9965553283691,0.798924922943115,2.38561940193176,0.0,26.8272018432617,2.21726036071777,-0.0378637462854385,0.108837112784386,0.0082508884370327,25.1627388000488,985.02001953125,1.34949052333832,0.0,21.9965553283691,1.94968259334564,0.0,0.802255868911743,-0.0330193378031254,0.0,4.7039999961853,0.164266422390938,0.0,2.83111119270325,0.347887694835663
+InChI%3D1S%2FC14H7ClF3NO5.Na%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%3B%2Fh1-6H%2C%28H%2C20%2C21%29%3B%2Fq%3B%2B1%2Fp-1,,0.0,4.52188587188721,,6.48384094238281,1.62865054607391,-1539607552.0,14.4383792877197,,83.5,0.74937242269516,44.1150054931641,,,0.0,,0.730296730995178,-0.358416616916656,31.2985782623291,0.483642786741257,,0.0,51.6930084228516,,0.099127359688282,,0.020768828690052,52.8098297119141,361.109985351562,,0.0,49.9362373352051,,3.0,,-0.434852689504623,,9.27392292022705,,0.0,6.0,
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,4.44852209091187,0.0,3.92513632774353,0.707448959350586,3.92513632774353,0.0,317.0,8.69380855560303,1.52401638031006,,0.594916343688965,34.0733184814453,0.168842926621437,1.81097424030304,1.22089838981628,3.57219219207764,0.0,-0.272082686424255,26.2200984954834,0.729749619960785,1.92012345790863,0.0,43.5361862182617,2.26736545562744,-0.108447074890137,0.0933028012514114,0.0903846770524979,48.9999122619629,776.080017089844,1.37162125110626,0.0,40.5771141052246,2.36467933654785,1.0,0.754760503768921,-0.00165700307115912,0.0,6.40582704544067,0.786957681179047,0.0,3.62130188941956,0.272249013185501
+InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,3.5301513671875,0.5,8.59684944152832,0.899398744106293,2.18224716186523,0.0,354.0,11.1509618759155,1.63130581378937,,0.54921168088913,40.0544090270996,0.100940354168415,2.62685322761536,0.689297556877136,4.4887170791626,0.0,-0.318835407495499,30.4227561950684,0.835591912269592,2.93938231468201,0.0,46.2907791137695,3.46676063537598,-0.0384028926491737,0.173508182168007,0.102309867739677,45.3567276000977,1563.06994628906,2.03283381462097,0.0,59.1927146911621,1.66026616096497,0.0,1.43963015079498,-0.000936301541514695,0.246399641036987,7.2664361000061,0.260110020637512,0.0,3.75308632850647,0.523883938789368
+InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,4.58840990066528,0.0,8.69190216064453,1.05220520496368,3.91424512863159,0.333333343267441,337.0,15.5898456573486,1.61715066432953,46.5299987792969,0.423472315073013,39.7489128112793,0.145252838730812,1.91883623600006,2.92173647880554,3.66609668731689,0.81649661064148,-0.185796201229095,28.2318420410156,0.689756155014038,2.21772146224976,0.0,43.906063079834,2.33588099479675,-0.103609539568424,0.0907718539237976,0.134018659591675,48.3447151184082,1059.05004882812,1.64509081840515,0.0,43.8848533630371,2.07462286949158,1.0,0.989488005638123,0.0234984494745731,0.0,7.71349859237671,0.733301997184753,1.0,4.30839014053345,0.25
+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%2C1-3H3,2.43504238128662,0.0,6.41050004959106,0.403632521629333,3.30192732810974,0.0,199.0,11.7720756530762,1.07702970504761,29.5400009155273,0.433464467525482,27.6216793060303,0.088229551911354,1.65428960323334,3.27953839302063,3.13706588745117,0.25,-0.272866606712341,21.446569442749,0.687803566455841,2.10011291503906,,26.8893165588379,2.1685688495636,0.0924912318587303,0.0447789765894413,-0.09268007427454,35.5335540771484,1138.0400390625,1.4793416261673,,36.8369598388672,0.816229462623596,,0.801738023757935,0.0607315376400948,0.0,8.22684288024902,0.252697080373764,,3.99583768844604,0.135508760809898
+InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,5.82714796066284,0.0,1.79389321804047,1.73357236385345,3.78929138183594,0.25,226.0,8.43566703796387,3.17748928070068,,0.344547629356384,35.3344345092773,0.511588871479034,3.86199474334717,2.58640933036804,4.51534080505371,0.0,-0.163417145609856,25.0662136077881,0.814193427562714,4.3005895614624,0.0,41.242805480957,3.02415728569031,0.133929923176765,0.951298296451569,-0.233697444200516,42.958797454834,655.049987792969,1.74781429767609,0.0,43.4339790344238,2.44306230545044,2.0,1.05126416683197,0.173172414302826,0.487938940525055,3.76470589637756,1.09219539165497,0.0,1.59933364391327,2.47626256942749
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,8.76909351348877,0.0,1.0,2.70293641090393,5.08567523956299,0.0,166.0,4.47979211807251,9.21094512939453,0.0,0.302197933197021,70.9892730712891,2.69271945953369,16.0753898620605,0.0,8.60579872131348,0.0,-0.00938520021736622,32.6621627807617,0.636049687862396,26.106128692627,0.0,73.9405517578125,6.59653854370117,-0.0841009095311165,2.18948459625244,-0.153267174959183,144.78271484375,304.070007324219,4.82770586013794,0.0,118.978088378906,2.61046195030212,0.0,3.05369520187378,0.0142642995342612,0.179558381438255,2.93877553939819,2.42120456695557,0.0,0.900890529155731,2.36799788475037
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,2.51532387733459,0.0,1.65096366405487,0.582126975059509,3.87917613983154,0.5,168.0,6.58555555343628,0.849579513072968,46.5299987792969,0.414854943752289,31.7489147186279,0.0600924119353294,0.92309421300888,1.85053586959839,2.07590556144714,0.666666686534882,-0.15866807103157,19.2318420410156,0.788129925727844,1.03878808021545,0.0,29.5739707946777,1.26468169689178,-0.177628308534622,0.0643754005432129,0.185659170150757,31.6162414550781,302.049987792969,0.750403881072998,0.0,27.5642414093018,1.26007962226868,1.0,0.359954923391342,-0.0368339642882347,0.0,5.18559551239014,0.353553384542465,1.0,3.59183669090271,0.184195280075073
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.577350258827209,0.0,0.0,0.335410207509995,0.333333343267441,0.0,56.0,0.0,0.167705103754997,149.360000610352,0.127752795815468,21.6954574584961,0.0,0.0838525518774986,0.0,0.522910177707672,0.0,-0.081574983894825,11.3642997741699,0.659779369831085,0.154426276683807,0.0,17.5062026977539,0.230205103754997,-0.00648657139390707,0.0,0.0625286996364594,9.94690418243408,113.059997558594,0.211977556347847,0.0,7.67194080352783,0.81649661064148,0.0,0.0,-0.0573898293077946,0.0,3.9375,0.0,0.0,7.19999980926514,0.0
+InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,15.0467081069946,4.57831048965454,7.85652256011963,3.93277454376221,0.0,2.57018876075745,2593.0,33.2530250549316,7.03544282913208,,2.41405749320984,79.5259628295898,0.69092470407486,10.2175445556641,35.9142837524414,14.0400400161743,7.85780143737793,-1.02771043777466,78.1329498291016,0.94813311100006,12.8930768966675,0.0,120.710205078125,10.3356018066406,-0.511655390262604,0.257648050785065,0.242509827017784,148.128128051758,18210.1796875,6.7848014831543,0.0,161.290588378906,7.14507865905762,3.0,4.0680136680603,0.259362131357193,0.0,25.0956726074219,2.01844692230225,5.0,14.5880489349365,0.620830178260803
+InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,2.04044008255005,0.142857149243355,4.98904466629028,0.231216385960579,2.40685200691223,0.142857149243355,336.0,9.0792064666748,0.430390179157257,,0.642045915126801,21.4578647613525,0.0246471762657166,0.451420277357101,1.29867160320282,2.08288264274597,1.06904494762421,-0.395910680294037,20.3249225616455,0.66638320684433,0.458333313465118,0.0,26.0400447845459,1.1821516752243,0.0619498901069164,0.0215165745466948,0.0142170591279864,27.7602214813232,919.049987792969,0.748760044574738,0.0,23.9298534393311,0.804737865924835,2.0,0.382964849472046,0.10186567902565,0.0,8.99173545837402,0.235702261328697,0.0,5.68047332763672,0.096225045621395
+InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,1.94976723194122,0.0,0.819827675819397,0.436728298664093,4.38093566894531,0.0,178.0,4.89979791641235,0.62560361623764,,0.36295560002327,16.1599273681641,0.0448895953595638,0.734743475914001,0.0,1.93553447723389,0.0,-0.150970920920372,16.4956665039062,0.869781076908112,0.678908050060272,0.0,20.9632377624512,1.18822312355042,0.119083762168884,0.0930871739983559,-0.367018163204193,21.6589641571045,547.059997558594,0.659703195095062,0.0,21.0708179473877,1.0157356262207,0.0,0.368951231241226,0.246673852205276,0.0,4.24489784240723,0.19245009124279,0.0,2.53439998626709,0.344829142093658
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,9.6259937286377,2.69164729118347,13.6295986175537,2.58977150917053,34.8324012756348,0.16666667163372,1859.0,47.6883773803711,6.30499792098999,,1.50054204463959,59.330207824707,0.661710023880005,10.1143884658813,21.8418560028076,14.7712125778198,1.70726346969604,-0.788875102996826,62.8120269775391,0.903955280780792,12.975754737854,0.0,92.1873321533203,12.1254825592041,-0.119252011179924,0.919857561588287,0.304907441139221,109.175727844238,13732.099609375,8.87255191802979,0.0,117.448631286621,3.81543040275574,2.0,6.41000366210938,-0.143466517329216,0.174792468547821,18.5077667236328,1.08385252952576,0.0,9.10374546051025,1.15940546989441
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,5.98103332519531,0.200000002980232,12.5511426925659,2.06621527671814,4.77054214477539,0.0,567.0,15.3599691390991,4.26772594451904,59.3199996948242,0.502260327339172,28.6833953857422,1.00335776805878,3.899409532547,4.86576175689697,5.60309886932373,0.534522473812103,-0.24014288187027,29.8266448974609,0.838621973991394,2.8157069683075,0.0,42.5973892211914,3.1741464138031,-0.0226655192673206,0.560620844364166,0.0870278626680374,42.3726615905762,1951.0400390625,1.51287472248077,0.0,40.4799346923828,2.71531772613525,1.0,0.737823605537415,-0.17551426589489,0.910683631896973,8.16326522827148,1.13627588748932,0.0,4.37950420379639,1.34208381175995
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,1.53953051567078,0.0,2.94168281555176,0.389826834201813,2.38110160827637,0.0,74.0,6.4474196434021,0.75816535949707,23.7900009155273,0.156838670372963,25.7854957580566,0.0818317085504532,0.971701979637146,0.0,1.7045065164566,0.0,-0.0218074358999729,14.0696601867676,0.661681890487671,0.813612163066864,0.0,20.9731349945068,1.08658933639526,-0.0151198050007224,0.0665826052427292,-0.108632676303387,25.0427951812744,79.0299987792969,0.433317959308624,0.0,24.8331432342529,0.607487261295319,0.0,0.216540738940239,0.0678894370794296,0.0,3.40828394889832,0.19245009124279,0.0,1.75,0.184195280075073
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,9.02845096588135,0.0,1.88988161087036,2.75688409805298,7.38313722610474,0.0,198.0,7.7707200050354,9.48432064056396,0.0,0.254131346940994,64.2765197753906,2.70829272270203,16.9049129486084,0.0,9.41585636138916,0.0,-0.00357348960824311,32.7104225158691,0.618587136268616,28.0790271759033,0.0,74.0370788574219,7.61427307128906,-0.103815689682961,2.54049110412598,-0.12751305103302,139.927490234375,535.059997558594,5.89081382751465,0.0,113.313598632812,2.68646693229675,0.0,4.16053533554077,0.0828616917133331,0.279751896858215,2.86127543449402,2.41360354423523,0.0,0.855424344539642,2.74808025360107
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,2.43835973739624,0.0,1.65096366405487,0.875813603401184,5.77347040176392,0.0,203.0,7.05972480773926,1.4838535785675,,0.312437683343887,28.7499504089355,0.0916666686534882,2.09020113945007,1.62648916244507,4.03639268875122,0.0,-0.164254426956177,24.6759738922119,0.865489184856415,2.26133227348328,2.0,44.8041610717773,3.20356154441833,-0.00729036005213857,0.280443072319031,-0.105811543762684,31.5877819061279,319.049987792969,2.00973010063171,0.0,24.2846279144287,1.24401688575745,1.0,1.21293890476227,0.178751662373543,0.096225045621395,3.78559994697571,0.16666667163372,0.0,1.8512396812439,0.584163963794708
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,2.5250928401947,0.0,0.0,9.0,0.0,0.0,0.0,0.113729648292065,98.2289352416992,0.0,0.0,0.0,0.0,0.0,-0.084744393825531,16.2570877075195,0.645112633705139,0.0,0.0,83.5319900512695,0.0,0.0278795715421438,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,0.0
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,1.30262875556946,0.0,0.0,0.533665716648102,2.38110160827637,0.0,166.0,1.07456994056702,0.485017627477646,,0.360783010721207,23.5126934051514,0.0,0.697168111801147,3.46729731559753,1.68543088436127,0.0,-0.337742358446121,17.6135902404785,0.955756723880768,0.655602872371674,0.0,25.9030170440674,1.23819923400879,0.359437346458435,0.0365953594446182,-0.39618182182312,21.7315120697021,718.059997558594,0.682373344898224,0.0,25.4038944244385,1.10517168045044,0.0,0.463609933853149,0.28693875670433,0.0,5.77777767181396,0.0,0.0,4.3878116607666,0.164266422390938
+InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,3.37696051597595,0.100000001490116,8.69190216064453,2.2430944442749,3.34162521362305,0.0,376.0,15.6241292953491,2.23351287841797,18.4599990844727,0.43133157491684,45.687198638916,0.326477825641632,3.58294439315796,1.8851683139801,3.88025116920471,0.0,-0.241818204522133,29.1835803985596,0.728869140148163,4.0894718170166,0.0,61.3218421936035,2.91906452178955,-0.00276222778484225,0.054755475372076,0.0342177674174309,45.0387916564941,949.049987792969,1.80698800086975,0.0,56.085033416748,2.20383214950562,0.0,0.958912312984467,0.0553606562316418,0.0,7.51300716400146,0.38490018248558,0.0,4.48753452301025,0.214076176285744
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,9.5228672027588,0.0,0.0,2.91401886940002,12.9486093521118,0.0,228.0,4.0,9.88798713684082,12.5299997329712,0.419459044933319,66.0509872436523,2.77244281768799,17.6573753356934,0.0,10.0797109603882,0.0,-0.074646882712841,35.3746070861816,0.670565843582153,29.6060199737549,0.0,76.7012634277344,8.34370040893555,-0.100369319319725,3.18710446357727,-0.0783612951636314,143.923767089844,619.070007324219,6.72481441497803,0.0,115.977783203125,2.89746475219727,0.0,5.05574607849121,0.0778457894921303,0.319035589694977,2.68698358535767,2.50705695152283,0.0,0.79778391122818,3.69101715087891
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.75,0.0,1.0,2.20710682868958,0.0,0.0,38.0,0.0,1.06066012382507,0.0,0.164992839097977,15.0727415084839,0.0,1.55622899532318,0.0,1.46155202388763,0.0,-0.106648869812489,8.6164779663086,0.60404109954834,0.400891870260239,0.0,10.1179227828979,1.20267558097839,-0.0220172274857759,0.0,0.0825010687112808,6.44227266311646,319.019989013672,0.0,0.0,8.85521221160889,1.56066012382507,0.0,0.0,-0.0363313965499401,0.0,2.34375,0.0,0.0,6.0,0.0
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,1.02022004127502,0.0,8.68816184997559,0.223606795072556,0.0,0.0,130.0,2.55709981918335,0.577858865261078,,0.208221346139908,19.2622108459473,0.0559016987681389,0.825392305850983,0.333333343267441,2.9258987903595,0.0,-0.177005678415298,16.1702175140381,0.770615994930267,0.962945997714996,1.0,21.2254848480225,2.08011984825134,0.144118443131447,0.0,-0.0687424167990685,20.8344020843506,709.030029296875,1.43685436248779,0.0,14.5020313262939,0.402368932962418,1.0,0.983522832393646,-0.00669821258634329,0.0,5.61224508285522,0.117851130664349,0.0,3.515625,0.0
+InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,4.75842714309692,0.57235711812973,3.34538722038269,1.21936345100403,5.9316611289978,0.0,437.0,9.95123195648193,2.90659403800964,,0.602609217166901,27.8178520202637,0.237589150667191,3.50545406341553,5.83828783035278,5.20592308044434,0.75,-0.282973170280457,28.0445728302002,0.776298820972443,2.65460801124573,0.0,39.2625007629395,3.02591371536255,0.0534510537981987,0.113803200423717,-0.342015713453293,44.0101127624512,2257.06005859375,1.62491834163666,0.0,46.190746307373,1.83119428157806,1.0,0.915609657764435,0.544021427631378,0.117851130664349,9.08734703063965,0.46597146987915,0.0,4.60117721557617,0.367546856403351
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,2.55430054664612,0.0,5.75488233566284,0.999350070953369,6.38240623474121,0.25,489.0,13.1906394958496,1.61959934234619,80.6999969482422,0.419388145208359,39.5239028930664,0.0581814795732498,2.58987092971802,3.93523001670837,5.01460123062134,0.400000005960464,-0.0960025191307068,30.0072345733643,0.824467360973358,2.71071481704712,1.0,38.4522018432617,3.84466648101807,-0.0349220894277096,0.0730204954743385,-0.184261217713356,39.2750930786133,1895.06005859375,2.14187836647034,0.0,45.6403388977051,1.24198162555695,2.0,1.45473980903625,0.00995975360274315,0.0,11.5362663269043,0.212690398097038,0.0,7.18367338180542,0.182469829916954
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,3.5387556552887,0.965489387512207,10.4750785827637,1.65282416343689,2.10257887840271,0.0,519.0,12.3311290740967,1.88816690444946,63.9700012207031,0.485722661018372,33.2256278991699,0.277777791023254,2.16108584403992,2.88597559928894,4.49201726913452,1.10520946979523,-0.362083852291107,33.9975662231445,0.634081661701202,2.16405510902405,0.0,41.987621307373,3.08753371238708,0.186341911554337,0.0932705029845238,-0.0424199961125851,42.4368362426758,2049.05004882812,2.13424253463745,0.0,40.8866729736328,2.33649563789368,1.0,1.12639367580414,-0.119259305298328,0.0,9.62975788116455,0.516346037387848,0.0,6.68244552612305,0.218443363904953
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,4.31266307830811,1.85314404964447,2.67153358459473,1.42041003704071,7.13593721389771,0.0,385.0,8.54165935516357,2.48740100860596,,0.690035998821259,45.3632659912109,0.147585853934288,3.54669260978699,3.42695283889771,5.73694658279419,0.759835660457611,-0.507993102073669,40.1349906921387,0.853837668895721,3.33801746368408,0.0,55.0638046264648,4.12018251419067,0.295601844787598,0.0788334086537361,-0.150184988975525,61.4093551635742,1059.07995605469,1.95054578781128,1.0,52.1640510559082,2.05425262451172,1.0,1.23035418987274,0.0664825364947319,0.0,7.71349859237671,0.393802672624588,0.0,4.30839014053345,0.335741549730301
+InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,0.0,1.18558597564697,5.89623022079468,0.0,6.3105092048645,0.0,649.0,15.9666213989258,0.0,0.0,0.81884217262268,36.9450874328613,0.0,0.0,2.53746485710144,0.321428567171097,0.854574024677277,-0.504295825958252,32.2729339599609,0.948027074337006,0.0,0.0,47.5447273254395,0.0,0.0549070164561272,0.0,0.113902553915977,44.9360733032227,1336.06994628906,0.0,0.0,39.0352897644043,0.0,1.0,0.0,-0.0925586894154549,0.0,9.27392292022705,0.0,0.0,5.48960304260254,0.0
+InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,3.38791513442993,0.0,10.9025850296021,1.00248289108276,4.25141477584839,0.0,276.0,15.4046936035156,2.30971956253052,,0.172241374850273,26.847728729248,0.319504827260971,2.67976403236389,3.70326042175293,4.99063062667847,0.0,-0.105069108307362,26.3366813659668,0.820053517818451,3.764084815979,1.0,38.8424377441406,3.50111675262451,-0.0434490218758583,0.196149662137032,0.114865086972713,42.9835205078125,1384.03002929688,2.78763628005981,0.0,35.0064659118652,1.31061720848083,0.0,1.88708662986755,-0.0619923993945122,0.0,6.40582704544067,0.482896149158478,0.0,3.12244892120361,0.374451249837875
+InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,5.43442344665527,0.142857149243355,10.734148979187,0.98686808347702,21.5527992248535,0.0,698.0,33.7646026611328,2.23819994926453,,0.49361190199852,36.043384552002,0.221201434731483,3.29401206970215,10.6930046081543,6.05711126327515,0.534522473812103,-0.286703169345856,38.3251991271973,0.703407526016235,4.55084323883057,0.0,55.0962257385254,4.57508230209351,0.0766535773873329,0.174879387021065,-0.0742662027478218,64.3180313110352,3568.05004882812,3.44843506813049,0.0,67.7602233886719,2.02921557426453,1.0,2.15418767929077,0.14710733294487,0.0,11.8231449127197,0.659648358821869,0.0,5.55555534362793,0.583110213279724
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,3.1469931602478,1.5,1.65096366405487,1.30202662944794,1.65096366405487,0.0,216.0,5.85380077362061,2.65207195281982,94.8899993896484,0.433395177125931,36.2293281555176,0.102062076330185,2.82376384735107,3.31403422355652,5.3755087852478,0.0,-0.390625298023224,33.5265502929688,0.878511011600494,2.13525128364563,1.0,40.7328796386719,2.69900560379028,0.355043709278107,0.0633399710059166,-0.244541853666306,38.8331260681152,721.059997558594,1.41643667221069,1.0,28.1595859527588,1.53326976299286,0.0,0.955671787261963,0.0252142790704966,0.0,6.07438039779663,0.117851130664349,0.0,3.76923084259033,0.164266422390938
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.492799282073975,0.0,3.30192732810974,0.0680413842201233,0.0,0.0,44.0,2.82842707633972,0.106345199048519,30.2099990844727,0.315179973840714,8.54893779754639,0.0,0.100116394460201,0.0,0.659336924552917,0.333333343267441,-0.123790875077248,7.99627590179443,,0.0185185186564922,0.0,9.32836818695068,0.358319312334061,-0.113162949681282,0.00925925932824612,0.13036136329174,5.10656118392944,79.0199966430664,0.084078885614872,0.0,2.66418385505676,0.20412415266037,1.0,0.0185185186564922,-0.0509975180029869,0.144337564706802,2.34375,0.0,0.0,1.1851851940155,0.102062076330185
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,9.21731758117676,0.0,0.0,2.86007118225098,10.3828754425049,0.0,197.0,0.0,9.6491298675537,,0.476218432188034,72.7637405395508,2.7668342590332,17.0198230743408,0.0,9.29954814910889,0.0,-0.0604964196681976,35.3263473510742,0.524101436138153,28.459321975708,0.0,76.604736328125,7.39456701278687,-0.0944367721676826,2.98768639564514,-0.0868241041898727,151.378875732422,370.079986572266,5.76122808456421,0.0,126.906349182129,2.81774926185608,0.0,3.93559432029724,-0.169190511107445,0.226050779223442,2.72000002861023,2.49078512191772,0.0,0.83044981956482,3.53014969825745
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,1.60760700702667,0.0,1.5,1.49456429481506,0.5,0.0,70.0,4.1601676940918,1.14101088047028,17.0699996948242,0.124263778328896,10.7744693756104,0.0,2.11472511291504,2.40187382698059,1.81756365299225,0.0,-0.0354303121566772,10.3320922851562,0.639502584934235,1.65225005149841,0.0,15.6641836166382,1.66589295864105,-0.0288949124515057,0.122984565794468,0.0151210743933916,11.6641836166382,486.010009765625,0.580510377883911,0.0,10.3283681869507,1.78445708751678,1.0,0.415213376283646,-0.0129277408123016,0.0,2.55999994277954,0.0,0.0,2.28571438789368,0.235702261328697
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.901047587394714,0.0,3.30192732810974,0.164266422390938,0.333333343267441,0.0,77.0,5.65685415267944,0.257719904184341,35.25,0.165842816233635,10.1344566345215,0.0,0.228162154555321,0.63245552778244,1.11580193042755,0.0,-0.0894230082631111,9.8303689956665,0.796020925045013,0.194155588746071,0.0,11.9965543746948,0.603910386562347,0.00474289432168007,0.027377737686038,0.000949233944993466,9.99655437469482,252.020004272461,0.368831038475037,0.0,4.49827718734741,0.492799282073975,0.0,0.133322894573212,-0.0266120228916407,0.0,3.23966932296753,0.0,0.0,2.0,0.142258897423744
+InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,2.32490611076355,0.5,2.94168281555176,0.527374505996704,0.0,0.111111111938953,260.0,1.59054148197174,1.0506591796875,128.529998779297,0.619730472564697,37.3637847900391,0.0,1.03830122947693,0.550321221351624,4.6453914642334,0.942809045314789,-0.526826977729797,34.5287055969238,0.745686650276184,0.658185184001923,2.0,38.7902221679688,3.03185987472534,0.434124976396561,0.0,-0.296094715595245,33.8709602355957,849.080017089844,2.16668128967285,1.0,26.2208728790283,1.215451836586,1.0,1.51986491680145,0.043993778526783,0.0,9.0740737915039,0.0,1.0,7.86419773101807,0.0
+InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,9.18268394470215,0.0,0.0,2.14458537101746,9.47722816467285,1.77920365333557,1794.0,47.9925193786621,3.86987400054932,135.220001220703,0.655428171157837,67.9822845458984,0.376815944910049,4.62934112548828,5.55773210525513,9.73105144500732,0.0,-0.405217409133911,74.1736373901367,0.910286664962769,5.17037343978882,0.0,92.9803619384766,6.65281009674072,0.0900684148073196,0.170461356639862,0.00338905141688883,95.3260955810547,6959.10986328125,4.62295722961426,0.0,93.827537536621,5.20675182342529,4.0,2.68895220756531,0.018142132088542,0.0,18.5562133789062,1.36602544784546,2.0,11.2753019332886,0.489859610795975
+InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,1.95710682868958,0.0,1.0,0.78572165966034,1.0,1.44224953651428,96.0,2.14913988113403,0.600189387798309,110.430000305176,0.424832373857498,20.1082782745361,0.0215165745466948,0.415953755378723,0.447213590145111,1.44459998607635,0.0,-0.145805135369301,18.8585510253906,0.789213120937347,0.436566859483719,0.0,19.4526996612549,0.691696107387543,-0.0699492841959,0.0,0.0819326117634773,14.1803245544434,374.059997558594,0.470166146755219,1.0,11.9146118164062,2.12969565391541,2.0,0.153764322400093,-0.0518928803503513,0.0,4.13265323638916,0.235702261328697,2.0,6.40000009536743,0.0
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,10.9981689453125,0.0,0.0,3.49854326248169,15.1073951721191,0.0,218.0,0.0,12.5450944900513,,0.448498070240021,66.0509872436523,3.65404272079468,24.64528465271,0.0,11.8798761367798,0.0,-0.0744523406028748,36.3746070861816,,45.2098960876465,0.0,83.6529998779297,10.7377500534058,-0.0909023880958557,4.93665933609009,-0.083433449268341,157.730728149414,682.070007324219,9.60616397857666,0.0,121.165084838867,3.24059462547302,0.0,8.11858654022217,0.00487554026767612,0.332731068134308,2.16659736633301,2.95951294898987,0.0,0.556454539299011,5.06830549240112
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,1.44017744064331,0.0,6.28816270828247,0.203784748911858,2.38110160827637,0.0,99.0,8.30252838134766,0.427669137716293,,0.139180034399033,12.1344566345215,0.0330676548182964,0.560443699359894,0.0,1.6114194393158,0.0,-0.0531811341643333,12.6644620895386,0.828343331813812,0.575951874256134,0.0,17.1627388000488,1.08810913562775,-0.05316162109375,0.0585863515734673,0.0537345707416534,16.7162055969238,251.020004272461,0.688445866107941,0.0,10.1624612808228,0.538451671600342,0.0,0.288767278194427,-0.0138701153919101,0.0,3.1640625,0.164266422390938,1.0,1.451247215271,0.27130451798439
+InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,3.76538276672363,0.333333343267441,9.3908166885376,1.64336168766022,3.14734530448914,0.0,551.0,8.84151935577393,1.98592889308929,,0.504750072956085,35.1711349487305,0.0785050094127655,2.76845836639404,3.66860318183899,5.25954675674438,0.63245552778244,-0.359530836343765,33.5521278381348,0.907467007637024,3.27676630020142,1.0,48.5775451660156,3.76683783531189,0.168061748147011,0.190714806318283,-0.08365797996521,48.7147789001465,2831.06005859375,2.75987672805786,0.0,44.4380416870117,2.35205149650574,1.0,1.45630633831024,0.001594407716766,0.0833333358168602,10.518627166748,0.302749425172806,0.0,6.84297513961792,0.58547580242157
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,1.79911375045776,1.78301441669464,14.9108333587646,0.321975260972977,3.30192732810974,0.0,644.0,11.9529457092285,0.736499011516571,46.1500015258789,0.837394177913666,27.8723449707031,0.0555555559694767,1.02304577827454,1.04504311084747,3.85796165466309,0.0,-0.519023835659027,28.3209190368652,0.788705110549927,1.18211340904236,0.0,34.0953903198242,2.53094530105591,-0.0902837142348289,0.0733043998479843,0.398305952548981,32.8735809326172,2473.05004882812,1.64000129699707,0.0,30.9851036071777,0.666666686534882,0.0,0.97466778755188,-0.283496201038361,0.117851130664349,12.3688888549805,0.16666667163372,0.0,7.42439746856689,0.312285453081131
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,4.51125478744507,0.0,1.44224953651428,1.81525766849518,9.35554885864258,0.16666667163372,413.0,9.47784423828125,2.7825973033905,43.3699989318848,0.401483088731766,24.3234062194824,0.311660498380661,3.17688488960266,10.9791650772095,4.78406667709351,0.70710676908493,-0.188872843980789,24.3283672332764,0.923892080783844,3.44731330871582,0.0,34.7670211791992,3.14935350418091,0.0511606745421886,0.700114965438843,-0.138853892683983,34.6530113220215,1939.03002929688,2.0194628238678,0.0,35.4274826049805,2.4996120929718,2.0,0.970782160758972,0.122402802109718,0.574761152267456,6.85714292526245,0.55313503742218,0.0,3.75308632850647,1.58842551708221
+InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,4.30562496185303,0.0,4.58965730667114,4.0584545135498,0.200000002980232,0.090909093618393,368.0,4.25379085540771,3.22429609298706,,0.807415962219238,71.2654113769531,0.50311952829361,4.90218544006348,0.0,4.21295833587646,0.0,-0.551313102245331,36.0364608764648,0.763940751552582,5.57879543304443,0.0,93.1433334350586,3.29059624671936,-0.0600395575165749,0.0577350258827209,0.464929014444351,64.3285522460938,834.119995117188,2.07146501541138,0.0,73.8994979858398,3.30108642578125,0.0,0.90849369764328,-0.301689743995667,0.0,8.203125,0.82495790719986,2.0,5.86419773101807,0.096225045621395
+InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,3.78741121292114,0.5,7.54321908950806,3.12832951545715,0.47247040271759,0.5,441.0,4.20838594436646,4.39034080505371,140.210006713867,0.473808616399765,50.4915390014648,0.0830857455730438,8.5475435256958,3.37373065948486,8.74738883972168,0.571428596973419,-0.322112530469894,51.0366020202637,0.689678966999054,7.79833030700684,1.0,64.7498016357422,7.94208669662476,0.221353486180305,0.0278125647455454,-0.109405919909477,57.0192337036133,1703.08996582031,4.06097221374512,1.0,61.1504821777344,2.93808770179749,2.0,2.92942762374878,-0.14921361207962,0.0,9.474609375,0.348461717367172,0.0,8.08080768585205,0.0510310381650925
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,0.0,0.454568654298782,0.0,0.0,9.0,0.0,0.0,0.0,0.0571735762059689,19.4255065917969,0.0,0.0,1.0,0.0,0.0,-0.0317894145846367,6.90347480773926,0.728919684886932,0.0,0.0,14.6162281036377,0.0,0.00320262531749904,0.0,0.0,0.0,13.0200004577637,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,0.0
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,19.625,0.0,0.0,5.75434112548828,0.0,0.0,232.0,0.0,23.7589130401611,0.0,0.602841317653656,114.553039550781,8.13638210296631,53.3493461608887,0.0,17.2899150848389,0.0,0.102716021239758,49.4208488464355,0.577530384063721,110.983833312988,0.0,133.881103515625,15.9015398025513,-0.126361042261124,13.5892601013184,-0.694082379341125,318.319915771484,214.119995117188,13.7587175369263,0.0,321.417358398438,5.0,0.0,10.7297611236572,0.196705862879753,0.875,2.33333325386047,6.40625,0.0,0.478709995746613,11.3125
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,1.43566012382507,0.0,8.99300861358643,2.46598482131958,0.0,0.0,236.0,0.0,4.35928630828857,102.779998779297,0.161327794194221,41.8081436157227,0.0,6.61626863479614,0.0,8.5757703781128,0.0,-0.123489819467068,41.0994491577148,0.670413911342621,6.42212295532227,3.0,53.7983322143555,7.20456600189209,0.112704828381538,0.0,-0.0732213258743286,38.7608604431152,1577.05004882812,5.49900245666504,1.0,38.7608604431152,0.926776707172394,1.0,4.75669145584106,-0.00128925079479814,0.0,11.1111106872559,0.0,0.0,9.67901229858398,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.492799282073975,0.0,0.333333343267441,0.0481125228106976,0.0,0.0,45.0,1.41421353816986,0.0680413842201233,26.2999992370605,0.272876739501953,8.54893779754639,0.0,0.0580769516527653,0.81649661064148,0.453263133764267,0.5,-0.183973640203476,6.99627590179443,0.811001062393188,0.0240562614053488,0.0,7.77074480056763,0.201184466481209,0.0750105679035187,0.0,-0.0217447988688946,5.99627590179443,154.020004272461,0.0589255653321743,0.0,3.33209204673767,0.288675129413605,1.0,0.0,-0.00594064220786095,0.0,4.16666650772095,0.0,0.0,3.83999991416931,0.0
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0,0.0,1.0,0.0,0.0,0.333333343267441,14.0,0.0,0.0,40.4599990844727,0.19018229842186,5.54893827438354,0.0,0.0,0.0,0.100000001490116,0.0,-0.0475455746054649,3.66418385505676,0.598984777927399,0.0,0.0,2.66418385505676,0.0,-0.0950911492109299,0.0,0.0475455746054649,1.77446901798248,69.0199966430664,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,4.0,0.0
+InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,6.05150079727173,0.0,5.08567523956299,1.19766139984131,9.74804782867432,0.650697648525238,380.0,11.0745363235474,2.66414952278137,,0.537229537963867,26.4033718109131,0.486524313688278,2.55706739425659,5.64735412597656,4.36907386779785,0.0,-0.279238075017929,26.99338722229,0.91207218170166,2.59386992454529,0.0,42.3460502624512,2.50796866416931,0.00550627941265702,0.170629993081093,0.0419515334069729,46.259937286377,1258.06005859375,1.6502298116684,0.0,40.2596130371094,2.29106426239014,2.0,0.968025505542755,-0.178618982434273,0.0833333358168602,6.71883678436279,1.17717695236206,1.0,3.2544379234314,0.722153306007385
+InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,3.42854905128479,0.0,6.08364343643188,0.725150883197784,2.67269611358643,0.25,253.0,5.90705013275146,1.4089457988739,,0.514278054237366,20.9888896942139,0.167408898472786,1.9582142829895,3.53277564048767,3.77502131462097,0.0,-0.511246204376221,21.4922218322754,0.874869048595428,2.30806422233582,0.0,31.3461742401123,2.77497601509094,0.637030243873596,0.0866507217288017,-0.697890937328339,34.9836082458496,1375.06005859375,1.87325382232666,0.0,33.5076141357422,1.36779630184174,2.0,0.83457738161087,0.460870683193207,0.0,5.96982145309448,0.524034321308136,0.0,2.96296286582947,0.247386604547501
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,2.98497295379639,0.0,15.7085065841675,0.810895681381226,0.333333343267441,0.0,291.0,7.76046514511108,1.53884994983673,,0.292600810527802,29.1527061462402,0.100592233240604,2.09057855606079,0.31622776389122,4.01101112365723,0.0,-0.134140655398369,24.308837890625,0.823378503322601,2.25679206848145,0.0,33.4543762207031,2.6960437297821,-0.00453827995806932,0.0651501640677452,-0.0465527698397636,33.2329559326172,1384.05004882812,1.83616948127747,0.0,32.9735794067383,1.24692618846893,0.0,1.13809013366699,0.0805032402276993,0.144337564706802,7.85204076766968,0.216506347060204,0.0,4.25,0.176031038165092
+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%29,1.59060096740723,0.333333343267441,3.96540641784668,0.394378215074539,2.52506470680237,0.0,181.0,5.91147565841675,0.426767140626907,51.0499992370605,0.423531085252762,17.6833953857422,0.0138888889923692,0.534531712532043,3.67871379852295,1.60436177253723,0.63245552778244,-0.318206131458282,16.9928302764893,0.803601443767548,0.584307789802551,,22.8739528656006,1.02977311611176,0.129867836833,0.0226804614067078,0.0344964899122715,21.2652988433838,690.039978027344,0.661624610424042,,19.3249225616455,1.03025674819946,,0.280906409025192,-0.14877849817276,0.0,6.55401659011841,0.0833333358168602,,4.57142877578735,0.117851130664349
+InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,4.68410158157349,0.0,7.31527996063232,0.749529123306274,6.9158091545105,0.333333343267441,231.0,15.8463182449341,1.65993511676788,46.5299987792969,0.411497235298157,29.0361614227295,0.192184686660767,2.54178547859192,1.46086823940277,3.69433355331421,0.81649661064148,-0.200779139995575,24.2801055908203,0.791521072387695,3.3627781867981,0.0,38.3384017944336,2.76896333694458,-0.0584108382463455,0.269987106323242,0.111133985221386,45.4412422180176,682.039978027344,2.05566787719727,0.0,42.2206687927246,1.59689211845398,1.0,1.22985076904297,-0.0547018684446812,0.0555555559694767,5.080078125,0.80625718832016,1.0,2.0,0.838492631912231
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.40824830532074,0.0,0.0,0.0645497217774391,0.0,0.5,19.0,1.0,0.0731925070285797,37.2999992370605,0.270549327135086,14.2616920471191,0.0,0.0,0.0,0.342947721481323,0.0,-0.091614805161953,6.61592149734497,0.572156488895416,0.0,0.0,7.39039039611816,0.0,-0.104217812418938,0.0,0.0605579502880573,7.86397123336792,29.0300006866455,0.0,0.0,0.0,0.40824830532074,1.0,0.0,0.0,0.0,2.25,0.0,1.0,4.0,0.0
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,4.96643447875977,0.0,1.85314404964447,0.730771243572235,13.0013074874878,0.25,469.0,9.32117748260498,1.34640765190125,65.1800003051758,0.625495433807373,47.7025985717773,0.136476889252663,1.65519380569458,0.0,3.30300855636597,0.0,-0.258042871952057,32.5595397949219,0.753478050231934,1.68097031116486,0.0,51.3122634887695,2.08136105537415,0.100383542478085,0.0928361415863037,-0.339187115430832,68.1340713500977,409.100006103516,1.0916188955307,0.0,65.3027725219727,2.08661222457886,0.0,0.558327436447144,0.233944743871689,0.0,8.58950614929199,0.690232276916504,2.0,4.80340242385864,0.388885170221329
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.577350258827209,0.0,1.0,0.105409257113934,0.333333343267441,1.62865054607391,56.0,2.82842707633972,0.0608580633997917,74.5999984741211,0.396464765071869,11.0978765487671,0.0,0.0304290316998959,0.0,0.368487298488617,0.0,-0.204484328627586,8.32836818695068,0.613518357276917,0.0260308757424355,0.0,10.8773059844971,0.142576977610588,0.0623617954552174,0.0,0.0431462079286575,6.32836771011353,65.0400009155273,0.0609845854341984,0.0,5.32836771011353,0.81649661064148,2.0,0.0,-0.2605941593647,0.0,3.9375,0.0,2.0,7.19999980926514,0.0
+InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,5.61352157592773,0.0,7.36047554016113,1.78852033615112,16.0930500030518,0.25,730.0,25.0875625610352,3.00793099403381,73.120002746582,0.390258997678757,268.971740722656,0.25381126999855,4.55041551589966,2.92665958404541,6.53256034851074,0.0,-0.127702385187149,56.198055267334,0.839789748191833,5.61816167831421,0.0,94.2851104736328,5.21079063415527,0.00400251802057028,0.239813357591629,-0.118670113384724,115.252990722656,1246.07995605469,3.13977861404419,0.0,211.303253173828,2.45419096946716,1.0,1.79381608963013,0.0640123710036278,0.0,10.7448015213013,0.648548364639282,1.0,5.88000011444092,0.512657344341278
+InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,4.35435676574707,0.0,13.929573059082,1.82741415500641,3.19322633743286,0.0,518.0,15.3481311798096,2.03912138938904,,0.39281564950943,27.6289024353027,0.286509424448013,2.18894863128662,3.229984998703,4.37214756011963,0.333333343267441,-0.226131230592728,29.1871910095215,0.958135962486267,2.42294049263,0.0,41.5986442565918,2.79187536239624,-0.0373818501830101,0.0730766803026199,0.0991633385419846,40.8707847595215,2316.05004882812,1.80444812774658,0.0,39.761058807373,2.37289905548096,0.0,0.994552254676819,-0.0265794824808836,0.144337564706802,8.79224395751953,0.719416081905365,1.0,5.25848817825317,0.273001730442047
+InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,8.66532325744629,0.0,14.1607027053833,1.59280776977539,17.2200527191162,4.14433002471924,1284.0,33.4767951965332,3.01424336433411,235.630004882812,0.765377283096313,62.6656799316406,0.346569418907166,4.0197319984436,0.0,7.30266427993774,0.0,-0.25816535949707,67.0589599609375,0.957039177417755,4.76975393295288,0.0,85.9731903076172,5.10788440704346,-0.0866265818476677,0.203464180231094,-0.072742260992527,97.9801940917969,2634.14990234375,3.46980285644531,0.0,99.2177658081055,4.69973373413086,4.0,1.96815633773804,0.0328629799187183,0.0,13.7786178588867,1.40011060237885,5.0,7.37240076065063,0.670654773712158
+InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,2.59816718101501,0.0,1.0,0.490309447050095,8.71337413787842,1.62865054607391,114.0,5.24148273468018,1.16286623477936,,0.562406480312347,16.8723449707031,0.118469752371311,1.84171080589294,0.0,2.84357500076294,1.0,-0.202841833233833,15.9925518035889,0.606069386005402,1.98326551914215,0.0,25.2056732177734,2.30530047416687,0.0747957304120064,0.390577763319016,-0.230471298098564,20.3209190368652,420.049987792969,1.4118937253952,0.0,25.0829792022705,1.22222220897675,2.0,0.658945024013519,-0.0651848763227463,0.196418553590775,3.2925169467926,0.370370358228683,2.0,1.42687273025513,0.792919993400574
+InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,2.86255145072937,0.0,9.50418376922607,0.755706489086151,6.93978643417358,0.0,445.0,18.2741298675537,1.14926862716675,,0.343532621860504,24.268913269043,0.0716491192579269,1.51838481426239,2.48244976997375,3.68491554260254,0.333333343267441,-0.121860705316067,25.6610164642334,0.908763289451599,1.85828101634979,0.0,35.8237571716309,2.60523915290833,-0.151938214898109,0.16661824285984,0.0573077611625195,35.4872283935547,1654.0400390625,1.87910950183868,0.0,32.0997619628906,1.44411730766296,0.0,0.993622481822968,0.123959191143513,0.078567422926426,7.71349859237671,0.224513411521912,1.0,4.11033010482788,0.63862419128418
+InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,1.65431356430054,0.476220309734344,14.6162824630737,0.244948968291283,1.25397157669067,0.0,555.0,12.4944868087769,0.409591197967529,60.2799987792969,0.571014583110809,25.4578647613525,0.0,0.508373141288757,0.522604525089264,2.68315649032593,0.646330416202545,-0.386050939559937,25.6570148468018,0.84430205821991,0.490375965833664,0.0,32.7043228149414,1.7080545425415,0.124246083199978,0.0357750318944454,0.0232594627887011,29.7084789276123,1302.05004882812,1.04990708827972,0.0,24.6570148468018,0.901047587394714,0.0,0.460962653160095,-0.223575279116631,0.0,10.7142858505249,0.0,1.0,7.421875,0.19001992046833
+InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,5.61083364486694,0.0,1.65096366405487,1.22873520851135,7.53310680389404,0.142857149243355,304.0,8.07365989685059,2.62235641479492,,0.53595107793808,24.0433826446533,0.47219306230545,2.48522448539734,8.76936721801758,4.02589321136475,0.534522473812103,-0.347445696592331,23.9931087493896,0.846798360347748,2.54020881652832,0.0,36.6813087463379,2.20586681365967,0.139837875962257,0.157329797744751,-0.0393577180802822,40.5396842956543,1344.05004882812,1.43291473388672,0.0,35.3183097839355,2.14877486228943,2.0,0.846795797348022,-0.150588676333427,0.0833333358168602,6.62993574142456,1.05398595333099,0.0,3.34710741043091,0.608193516731262
+InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,4.5286340713501,0.0,6.63197565078735,1.00482678413391,4.09288930892944,0.94494080543518,625.0,7.6848201751709,1.56826853752136,,0.932417511940002,43.5317001342773,0.117655076086521,2.12781453132629,2.71335864067078,4.36311006546021,0.412740916013718,-0.762904047966003,42.1333465576172,0.721851170063019,2.28614616394043,0.0,60.6787757873535,3.00996017456055,0.658267617225647,0.0823836997151375,-0.63554322719574,56.4076271057129,1645.13000488281,1.8994026184082,0.0,58.3582572937012,3.88125324249268,2.0,1.02089488506317,0.588702917098999,0.0,10.3469390869141,0.343443363904953,1.0,7.98676729202271,0.264858663082123
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,2.03365111351013,0.200000002980232,0.333333343267441,0.445177972316742,3.30192732810974,0.0,118.0,5.65685415267944,0.86472499370575,18.4599990844727,0.366532981395721,28.9744453430176,0.0771516785025597,1.02980756759644,2.41710042953491,2.0169792175293,0.0,-0.174161747097969,17.2318420410156,0.712936699390411,1.18151795864105,0.0,25.1353168487549,1.28480136394501,-0.0576232820749283,0.0642559081315994,0.0239135846495628,31.99928855896,268.040008544922,0.825921177864075,0.0,26.3351039886475,0.804737865924835,0.0,0.273515462875366,-0.00718636950477958,0.0,4.296875,0.235702261328697,0.0,2.25,0.189678534865379
+InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,1.12162148952484,0.0,7.45430564880371,0.304342657327652,1.19055080413818,0.0,273.0,7.37723922729492,0.370448738336563,41.8199996948242,0.396930009126663,33.3344345092773,0.0,0.448966205120087,0.0,1.86692380905151,0.5,-0.332251310348511,21.232120513916,0.780148267745972,0.410016417503357,0.0,27.4010753631592,1.16631376743317,0.213571786880493,0.043919637799263,-0.0671512931585312,24.6821365356445,385.049987792969,0.624105930328369,0.0,23.6706695556641,0.78147441148758,0.0,0.297938764095306,-0.0469579882919788,0.0,8.14404392242432,0.0,1.0,6.36999988555908,0.142258897423744
+InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,2.16528463363647,0.0,8.05471801757812,0.621722519397736,4.13085174560547,0.0,300.0,13.6343536376953,1.04687249660492,,0.26328906416893,35.9199523925781,0.0700673311948776,1.46475899219513,1.08274495601654,3.08568215370178,0.0,-0.076519750058651,25.2875881195068,0.705294609069824,1.57182514667511,0.0,34.9699668884277,2.22398972511292,-0.0471463613212109,0.0841508135199547,-0.0450176931917667,37.2537956237793,682.049987792969,1.3208122253418,0.0,41.8374404907227,1.03125095367432,0.0,0.793059766292572,0.000437161012087017,0.0,7.69526624679565,0.164266422390938,0.0,4.5,0.24753525853157
+InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,5.35011386871338,0.0,0.595275402069092,1.22670710086823,16.1332454681396,0.16666667163372,286.0,10.9242362976074,2.87041640281677,40.4599990844727,0.291775077581406,68.8254623413086,0.398520827293396,3.54094767570496,0.0,5.06316947937012,0.0,-0.0473481863737106,34.3746070861816,0.886071979999542,4.78059816360474,0.0,57.7492179870605,3.19599485397339,-0.0542925596237183,0.164400517940521,-0.0322443544864655,88.6063537597656,364.079986572266,2.09383940696716,0.0,76.0386962890625,1.98477494716644,0.0,1.20944762229919,-0.0217030700296164,0.0,6.62993574142456,0.858600735664368,2.0,3.34710741043091,0.427037388086319
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,23.7900009155273,0.118922658264637,2.35998797416687,0.0,0.0,0.0,0.0,0.0,-0.0594613291323185,1.16618525981903,0.921348690986633,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.00999999046326,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,1.43566012382507,0.5,1.47084140777588,2.19089031219482,0.0,0.0,146.0,0.0,3.29203581809998,110.959999084473,0.324194967746735,38.5826110839844,0.0,5.67750644683838,0.0,8.14529705047607,0.0,-0.25776344537735,34.3139381408691,0.519962728023529,4.92355966567993,2.0,44.3260612487793,7.65718603134155,0.207857683300972,0.0,-0.19646829366684,34.389705657959,685.059997558594,4.77620124816895,1.0,35.8325004577637,0.926776707172394,0.0,3.56829428672791,0.125257968902588,0.0,7.40816307067871,0.0,0.0,6.12244892120361,0.0
+InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,4.830078125,0.0,1.88988161087036,0.838813781738281,4.13085174560547,1.44224953651428,309.0,8.5908784866333,1.25900554656982,71.5199966430664,0.468742489814758,31.6839733123779,0.114049226045609,1.68115901947021,3.91424512863159,2.94912719726562,0.0,-0.213988929986954,27.7901458740234,0.885168254375458,2.1241626739502,0.0,44.4582748413086,2.04498720169067,0.039333138614893,0.0383675172924995,0.091245673596859,45.1969032287598,863.099975585938,1.43785881996155,0.0,52.2169647216797,3.13522124290466,4.0,0.70361715555191,-0.0441547483205795,0.0,8.39273357391357,0.851455628871918,0.0,5.5,0.124002821743488
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,1.70710682868958,0.0,0.0,0.589073300361633,0.0,0.0,34.0,0.0,0.91981852054596,87.4300003051758,0.311242431402206,20.6870937347412,0.0,0.488938212394714,0.0,1.75136542320251,0.5,-0.270283311605453,20.7647323608398,0.504384994506836,0.0,1.0,20.2653427124023,0.33557802438736,0.206535488367081,0.0,-0.106848865747452,8.99843120574951,154.050003051758,0.0,1.0,1.0,1.20710682868958,1.0,0.0,0.0149754844605923,0.0,2.34375,0.0,0.0,2.66666674613953,0.0
+InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,1.13807117938995,0.0,1.0,0.310001134872437,2.38110160827637,0.0,126.0,2.71847081184387,0.277726292610168,,0.274559199810028,14.1599283218384,0.0,0.365296095609665,0.0,1.30667591094971,0.0,-0.257948398590088,14.6618528366089,0.825787007808685,0.330557614564896,0.0,18.5722637176514,0.831776738166809,0.281851977109909,0.0710250064730644,-0.290753066539764,14.8280382156372,397.059997558594,0.469137102365494,0.0,14.8246688842773,0.98559856414795,0.0,0.238987594842911,0.160171255469322,0.0,3.3950617313385,0.0,0.0,2.49307489395142,0.339345902204514
+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%2C1-2H3,2.27692127227783,0.5,5.32517290115356,2.58399653434753,0.333333343267441,0.0,307.0,5.51069116592407,3.89029359817505,110.959999084473,0.341792225837708,51.2953643798828,0.0,6.37894535064697,0.478091448545456,9.15103435516357,0.0,-0.258440911769867,42.2656745910645,0.810071170330048,5.63368225097656,,58.8993225097656,8.21018314361572,0.201358571648598,0.0655177310109138,-0.194342568516731,49.6327514648438,850.070007324219,5.11293649673462,,46.1238098144531,1.41957592964172,,4.05038070678711,0.0954204350709915,0.0,8.22684288024902,0.0,,6.14400005340576,0.142258897423744
+InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,3.89331889152527,0.0,4.19578075408936,0.96083414554596,12.7624530792236,0.200000002980232,306.0,14.3636169433594,2.72970271110535,,0.486324965953827,34.5244216918945,0.331546127796173,3.99146032333374,0.0,5.86903953552246,0.0,-0.114097781479359,29.6756954193115,0.782684326171875,5.61305141448975,0.0,47.0190200805664,4.54733562469482,-0.0961565524339676,0.346851021051407,0.0597569458186626,65.8111114501953,296.059997558594,3.71890878677368,0.0,53.3403434753418,1.26256453990936,2.0,2.40251278877258,-0.08978271484375,0.0,6.01171875,0.508714139461517,0.0,2.49343585968018,0.417773127555847
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,0.0,0.0,0.0,0.0,3.0,12.0,0.0,0.0,86.25,1127.91345214844,46.0090942382812,0.0,0.0,0.0,0.0,0.0,-902.330749511719,33.2377510070801,,0.0,0.0,10.6468143463135,0.0,338.374053955078,0.0,0.0,0.0,4.05000019073486,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.40824830532074,0.0,6.08364343643188,0.0745356008410454,0.0,0.0,45.0,3.04182171821594,0.086066298186779,20.2299995422363,0.0549920089542866,7.77446889877319,0.0,0.0745356008410454,0.0,0.756193578243256,0.0,-0.0175801925361156,7.33209180831909,0.459348291158676,0.0573775321245193,,8.66418361663818,0.427994102239609,-0.00918847601860762,0.0143443830311298,-0.000699272553902119,5.66418409347534,127.01000213623,0.242140486836433,,1.33209192752838,0.288675129413605,,0.0286887660622597,-2.80631793430075e-05,0.0,2.34375,0.0,,1.5,0.102062076330185
+InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,23.7900009155273,0.11546678841114,46.6180801391602,0.0,0.0,0.0,0.0,0.0,-0.0575265251100063,7.81886053085327,0.661064982414246,0.0,0.0,7.75825214385986,0.0,-0.000206869022804312,0.0,0.0,0.0,2.01999998092651,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,5.52587032318115,0.608220219612122,5.83003234863281,0.782682538032532,7.40534687042236,1.19526600837708,737.0,17.3613338470459,1.33146333694458,95.9700012207031,1.05155885219574,48.0001564025879,0.115710437297821,1.50493860244751,1.00009059906006,3.79345273971558,2.51648926734924,-0.558466255664825,38.6269454956055,0.707259595394135,1.65050780773163,0.0,60.7958450317383,2.41224527359009,0.0591758377850056,0.0817336365580559,0.220341101288795,63.0229530334473,1066.11999511719,1.51451098918915,0.0,60.5966949462891,3.24673223495483,4.0,0.757214725017548,-0.616881966590881,0.0,11.7438020706177,0.838727176189423,0.0,7.82840251922607,0.276854544878006
+InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,2.02338242530823,0.608220219612122,16.9528312683105,0.423495441675186,2.21892499923706,0.0,638.0,15.897159576416,0.594517946243286,40.5800018310547,0.483245104551315,26.6833953857422,0.0,0.725646257400513,1.32820665836334,3.24703359603882,0.0,-0.255950272083282,28.3249225616455,0.917396247386932,0.755476355552673,0.0,37.2067565917969,2.09905982017517,-0.0325442887842655,0.0459180399775505,0.085862934589386,34.0956687927246,1473.0400390625,1.38088130950928,0.0,27.3249225616455,1.10517168045044,0.0,0.580627024173737,-0.147970616817474,0.0,10.222222328186,0.0,0.0,6.68244552612305,0.262188702821732
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,2.37849545478821,0.200000002980232,16.0009994506836,0.34552201628685,4.32963848114014,0.200000002980232,492.0,16.7202339172363,0.689586639404297,52.5999984741211,0.550307333469391,26.0978755950928,0.0448895953595638,0.850783288478851,0.70085734128952,3.31069374084473,1.26491105556488,-0.373200178146362,25.9925518035889,0.766145646572113,0.878518044948578,0.0,33.5414886474609,2.02693772315979,0.20719438791275,0.050458237528801,-0.0427294597029686,35.317195892334,1430.0400390625,1.26641654968262,0.0,34.645565032959,0.947694182395935,2.0,0.595686554908752,-0.318189740180969,0.0,10.7799997329712,0.248005643486977,0.0,6.42804956436157,0.168393835425377
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.492799282073975,0.0,7.73231601715088,0.117851130664349,0.0,0.0,60.0,3.96540641784668,0.253933906555176,0.0,0.00121357454918325,8.0,0.0,0.253933906555176,0.5,1.25107300281525,0.0,-0.000279268540907651,8.0,0.847206711769104,0.169289261102676,,9.0,0.713712811470032,-0.000278649618849158,0.0226804614067078,-4.63812102680095e-05,7.0,268.0,0.407100260257721,,3.0,0.20412415266037,,0.123928338289261,-2.44767352342024e-06,0.0,3.11111116409302,0.0,,1.79999995231628,0.0721687823534012
+InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,2.87188720703125,0.0,12.6762380599976,0.64108020067215,6.89726161956787,0.92028933763504,392.0,19.0980911254883,1.04144847393036,,0.460017919540405,26.8723449707031,0.052069615572691,1.39559316635132,1.86484360694885,4.32777738571167,0.970983564853668,-0.217294499278069,25.9925518035889,0.6515052318573,1.48693943023682,0.0,36.0953903198242,3.05996179580688,0.0593535155057907,0.0437819585204124,-0.117039069533348,39.317195892334,1994.05004882812,1.96998369693756,0.0,45.3047866821289,1.61520767211914,1.0,1.34899568557739,0.107999637722969,0.0,9.474609375,0.212690398097038,3.0,6.09418296813965,0.182469829916954
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,3.12910223007202,0.0,6.14065170288086,0.900179088115692,3.27389073371887,0.0,493.0,12.7102041244507,1.28525996208191,27.9599990844727,0.221172869205475,23.079963684082,0.0745356008410454,1.47128522396088,6.40648508071899,3.46250462532043,0.0,-0.186606049537659,24.1632976531982,0.833385229110718,1.49078774452209,0.0,32.3847160339355,2.23682713508606,0.165028631687164,0.117741622030735,-0.158543229103088,31.9942226409912,1654.03002929688,1.2901850938797,0.0,24.3570995330811,1.67076325416565,0.0,0.725323855876923,0.112170286476612,0.0,8.74089527130127,0.235702261328697,0.0,5.86419773101807,0.368390560150146
+InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,5.29610776901245,0.0,1.57780849933624,1.00164437294006,10.0921936035156,0.111111111938953,526.0,11.0652961730957,1.94238328933716,,0.886712074279785,49.3350105285645,0.207344710826874,2.34762477874756,3.23540425300598,4.33819580078125,0.471404522657394,-0.559253811836243,35.3342971801758,0.738881707191467,2.77377724647522,0.0,55.9228210449219,2.88491129875183,0.29700893163681,0.147609978914261,-0.28104293346405,64.8817825317383,1199.10998535156,1.86367797851562,0.0,67.1819458007812,2.25423812866211,2.0,0.98779582977295,0.130621001124382,0.078567422926426,9.46745586395264,0.768694400787354,0.0,5.09342575073242,0.617656052112579
+InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,4.28997325897217,0.400594353675842,11.0891923904419,1.89100027084351,4.62200021743774,0.0,924.0,16.3088397979736,1.81360375881195,,0.625993251800537,35.1778411865234,0.12015949934721,2.34572005271912,5.37931966781616,4.82290697097778,0.543690204620361,-0.283996939659119,36.5707473754883,0.900187373161316,2.44044899940491,0.0,51.9783363342285,3.28390169143677,-0.0151806613430381,0.204523503780365,-0.102268852293491,49.0339584350586,3166.07006835938,2.03958749771118,0.0,46.5877494812012,3.11484742164612,1.0,0.955175757408142,0.0556135140359402,0.078567422926426,11.9234399795532,0.365856766700745,0.0,8.06584358215332,0.590638935565948
+InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,6.36481714248657,0.0,0.333333343267441,1.05971682071686,4.32963848114014,0.595275402069092,280.0,5.9111213684082,1.5284651517868,87.1399993896484,0.669961452484131,33.6772689819336,0.185758993029594,1.51105725765228,5.36573028564453,2.9913158416748,0.0,-0.306460589170456,31.4720516204834,0.691987335681915,1.87703907489777,0.0,51.273250579834,1.79952001571655,-0.213711097836494,0.0614002831280231,0.20729586482048,45.5094223022461,709.090026855469,1.24403214454651,0.0,34.4396209716797,3.42009282112122,2.0,0.64859277009964,0.0475256852805614,0.0,6.40582704544067,2.04636240005493,1.0,4.76470565795898,0.189678534865379
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.70710682868958,0.0,0.5,0.525750935077667,0.0,0.0,34.0,0.0,0.626202881336212,20.2299995422363,0.0844352319836617,7.77446889877319,0.0,0.272406101226807,0.0,0.999393343925476,0.0,-0.0301410686224699,6.33209180831909,0.770095646381378,0.0,0.0,8.99627590179443,0.102062076330185,-0.0126671520993114,0.0,0.000635935924947262,6.66418409347534,214.009994506836,0.0,0.0,1.0,1.20710682868958,0.0,0.0,-4.53322791145183e-05,0.0,2.34375,0.0,1.0,2.66666674613953,0.0
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,3.39415693283081,0.0,0.0,1.72354829311371,1.65096366405487,0.0,144.0,0.0,1.90344846248627,,0.268598765134811,22.3421745300293,0.292894273996353,2.20140957832336,3.77047395706177,2.98600840568542,0.0,-0.130628883838654,19.0563793182373,0.78235524892807,2.22962236404419,1.0,27.6357707977295,1.82686865329742,-0.0144954202696681,0.0505042672157288,-0.0335677973926067,31.883472442627,842.059997558594,1.01926302909851,0.0,25.6315822601318,2.03544330596924,1.0,0.72777646780014,0.0521466694772243,0.0,4.24489784240723,0.628930926322937,0.0,2.53439998626709,0.17817260324955
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,4.74640226364136,0.0,2.60102272033691,0.687337934970856,15.1241436004639,2.4663667678833,368.0,15.9185342788696,1.31305491924286,127.449996948242,0.730861186981201,27.4212837219238,0.115376368165016,1.70420050621033,0.0,3.44985365867615,1.41714465618134,-0.126953318715096,26.6567363739014,,2.05662989616394,0.0,41.3134727478027,2.38159418106079,-0.251307457685471,0.11434417963028,-0.146527543663979,48.6331558227539,834.070007324219,1.62139940261841,0.0,44.1858177185059,1.96120929718018,1.0,0.926616668701172,0.230812728404999,0.0,6.48148155212402,0.62265956401825,5.0,3.16534781455994,0.533011436462402
+InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,3.47864675521851,0.0,0.5,0.46669140458107,5.45069169998169,2.07621812820435,158.0,5.67623996734619,0.9360431432724,112.360000610352,0.214048847556114,20.9523086547852,0.107677571475506,1.07178688049316,2.30526971817017,2.02767515182495,0.0,-0.0482692793011665,19.0445117950439,0.655240595340729,1.15734958648682,0.0,27.5937900543213,1.22511601448059,0.0228537023067474,0.0498838983476162,0.0647455826401711,29.4842166900635,289.079986572266,0.715298771858215,0.0,28.8404808044434,1.63128232955933,4.0,0.334464758634567,-0.147315219044685,0.0,5.55765581130981,0.595967054367065,1.0,3.25,0.151780605316162
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,2.12605309486389,0.0,0.56462162733078,2.09599328041077,0.25,0.0,164.0,2.21041893959045,3.26287221908569,86.7099990844727,0.284359306097031,34.4548568725586,0.0,5.44970560073853,3.19577169418335,6.1216926574707,0.5,-0.241308927536011,34.3120613098145,0.897683024406433,6.20048666000366,2.0,46.8755722045898,5.14186000823975,0.20266580581665,0.0,-0.098823457956314,37.5733680725098,1159.05004882812,3.25746941566467,1.0,36.1652183532715,1.50412690639496,1.0,2.11401557922363,-0.0204157624393702,0.0,7.30246925354004,0.0,0.0,6.22222232818604,0.0
+InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,4.14052724838257,0.0,10.8801965713501,0.790209114551544,5.63006162643433,1.5,453.0,17.2312812805176,1.33779466152191,107.699996948242,0.330427646636963,32.9456062316895,0.131484463810921,1.52228581905365,0.0,3.73855066299438,0.0,-0.121894910931587,35.3634338378906,0.789630770683289,1.74407553672791,0.0,44.3205490112305,2.43786215782166,-0.0595823004841805,0.103810988366604,-0.00379008566960692,44.0454406738281,863.070007324219,1.69425964355469,0.0,38.0454406738281,2.38902163505554,2.0,0.939475119113922,0.0678284093737602,0.0,7.48611116409302,0.652834713459015,2.0,4.34567880630493,0.366992384195328
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,2.32490611076355,0.5,0.0,2.26160097122192,0.0,0.0,120.0,1.0,4.25147008895874,118.25,0.478371769189835,32.5893135070801,0.0,3.88547134399414,0.814325273036957,6.72856330871582,0.400000005960464,-0.358653157949448,30.6388301849365,0.755408346652985,1.85276019573212,1.0,38.5858688354492,3.07140851020813,0.239044800400734,0.0,-0.154271006584167,30.2580890655518,397.070007324219,1.79480946063995,1.0,17.4464111328125,1.215451836586,0.0,0.954594135284424,-0.135061085224152,0.0,5.61224508285522,0.0,1.0,4.59183692932129,0.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.40824830532074,0.0,1.0,0.150000005960464,0.0,0.0,29.0,1.0,0.212132036685944,63.189998626709,0.155081227421761,12.847728729248,0.0,0.224999994039536,0.0,0.956023514270782,0.0,-0.111370421946049,8.33452606201172,0.733077883720398,0.0,0.0,11.9192867279053,0.597213566303253,0.0383092723786831,0.0,-0.00447946460917592,5.33957052230835,114.029998779297,0.150000005960464,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.144337564706802,1.63265311717987,0.0,0.0,0.979591846466064,0.0
+InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,1.03950572013855,0.0,9.56307411193848,0.252519905567169,0.825481832027435,0.0,235.0,5.81609010696411,0.330944657325745,97.7799987792969,0.183363944292068,16.7999401092529,0.0,0.378841519355774,0.0,1.8179452419281,0.0,-0.162602126598358,16.1632976531982,0.683828115463257,0.292058408260345,0.0,20.3261127471924,1.15537774562836,0.137566208839417,0.0226804614067078,-0.115240670740604,16.1632976531982,690.049987792969,0.664107263088226,0.0,15.1046934127808,0.901047587394714,0.0,0.312156647443771,0.06144829839468,0.0,7.30246925354004,0.0,0.0,6.22222232818604,0.0721687823534012
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,1.80209517478943,0.142857149243355,16.182544708252,0.526099443435669,1.06664621829987,0.142857149243355,720.0,12.4563493728638,1.03025674819946,52.5999984741211,0.536209285259247,29.0978755950928,0.0,1.02661406993866,2.24943399429321,5.05840015411377,1.06904494762421,-0.334569275379181,26.9925518035889,0.90479439496994,0.912182211875916,0.0,31.5414905548096,2.90082335472107,0.124197535216808,0.0,-0.0349373295903206,32.3209190368652,3839.0400390625,1.89997231960297,0.0,31.3209190368652,0.98559856414795,2.0,1.04085147380829,0.0354279801249504,0.0,18.3673477172852,0.0,0.0,15.7526750564575,0.0
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,3.83057880401611,0.0,0.0,0.801852881908417,9.1254653930664,0.5,128.0,0.0,2.38675689697266,34.1399993896484,0.229722589254379,54.4726943969727,0.394132077693939,3.18857359886169,0.0,3.62600493431091,0.0,0.0272514652460814,25.0318050384521,0.47870260477066,4.06783056259155,0.0,42.2883987426758,2.02002215385437,-0.0752719342708588,0.0955731347203255,-0.122439339756966,81.9136734008789,14.0799999237061,1.01001107692719,0.0,78.7167434692383,1.4066948890686,2.0,0.458130538463593,-0.0322349928319454,0.0,4.24489784240723,0.683855593204498,0.0,2.02040815353394,0.206568524241447
+InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,2.47339200973511,0.0,9.22886180877686,0.657960414886475,4.70796251296997,0.0,442.0,12.3759098052979,1.13754570484161,,0.412265479564667,29.7566547393799,0.020833333954215,1.55003809928894,1.12478840351105,3.97399973869324,0.5,-0.400818735361099,28.3329582214355,0.82326328754425,1.71054637432098,1.0,41.305248260498,2.89336085319519,0.360644429922104,0.153978303074837,-0.303841650485992,37.171085357666,1024.06005859375,2.03223919868469,0.0,32.3316383361816,1.23438096046448,0.0,1.24576437473297,0.231905117630959,0.096225045621395,7.51300716400146,0.0833333358168602,1.0,4.26035499572754,0.487523853778839
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,2.71907210350037,0.0,3.5395290851593,2.92533493041992,1.5,0.0,187.0,7.58543252944946,1.85770428180695,,0.352139979600906,55.3382377624512,0.0897791907191277,3.40512537956238,0.0,3.06044721603394,0.0,-0.152213901281357,27.4228706359863,0.635616838932037,4.19068765640259,0.0,61.4646072387695,2.68509030342102,0.0288239698857069,0.358774691820145,-0.0950807183980942,35.6584358215332,336.059997558594,1.65385806560516,0.0,59.6902694702148,2.89213728904724,0.0,0.713439524173737,0.0345759019255638,0.0,4.03292179107666,0.216506347060204,0.0,3.02972650527954,0.719786286354065
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,2.866854429245,0.5,1.93097877502441,0.891286194324493,1.89484846591949,0.0,289.0,6.11400985717773,1.48969662189484,82.6699981689453,0.444013297557831,33.4615631103516,0.102062076330185,2.05764985084534,4.96909332275391,3.67634153366089,1.0,-0.440693289041519,32.4831008911133,0.945673823356628,1.73209011554718,1.0,39.388542175293,2.59409713745117,0.405420958995819,0.0633399710059166,-0.176020309329033,42.2247505187988,1339.06005859375,1.21840238571167,1.0,36.9753074645996,1.9415180683136,1.0,0.812628924846649,-0.0648840069770813,0.0,7.69526624679565,0.117851130664349,0.0,5.47919130325317,0.164266422390938
+InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,5.99612665176392,0.200000002980232,14.5121641159058,1.20931839942932,10.8246412277222,0.0,1011.0,24.5746726989746,1.99712836742401,71.3499984741211,0.858286559581757,50.2622680664062,0.199823915958405,2.18428802490234,4.68361234664917,5.33173513412476,0.534522473812103,-0.442383587360382,42.8561096191406,0.787920832633972,2.40214872360229,0.0,66.4170913696289,3.43300366401672,-0.0672165527939796,0.0918058082461357,0.291839957237244,69.3166122436523,2291.09008789062,2.23324537277222,0.0,66.4940414428711,3.35943198204041,1.0,1.20035684108734,-0.322464466094971,0.0,13.6930475234985,0.866504967212677,0.0,8.77198314666748,0.329381465911865
+InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,3.77821469306946,0.25,11.5209045410156,1.86685609817505,5.31624794006348,0.0,622.0,15.2958040237427,2.52641367912292,39.439998626709,0.443552732467651,27.3234062194824,0.193447262048721,2.84829187393188,6.24484920501709,5.44218969345093,0.577350258827209,-0.235689505934715,28.6604595184326,0.827167689800262,3.06349778175354,,38.7670211791992,3.73289752006531,0.0590870305895805,0.656903982162476,-0.121481396257877,33.988826751709,2649.03002929688,2.50396299362183,,35.0953903198242,2.38108277320862,,1.29267776012421,0.134320378303528,0.614044845104218,8.34714031219482,0.282117545604706,,5.04166650772095,1.42517483234406
+InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,3.20671892166138,0.0,9.22886180877686,0.62724781036377,4.70796251296997,0.111111111938953,461.0,12.3759098052979,1.26727521419525,,0.479863971471786,31.5311241149902,0.0798326954245567,1.64169728755951,1.12478840351105,3.94584107398987,0.471404522657394,-0.40420737862587,31.8893566131592,0.920079469680786,1.8169618844986,0.0,43.9694328308105,2.73677349090576,0.343611121177673,0.133903786540031,-0.302956193685532,42.4994506835938,1059.06994628906,1.86054420471191,0.0,37.6600074768066,1.35191607475281,1.0,1.09915542602539,0.202382758259773,0.096225045621395,7.71349859237671,0.27578341960907,1.0,4.11033010482788,0.465451836585999
+InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,1.73148417472839,0.0,4.25141477584839,0.330037713050842,2.00414514541626,0.125,186.0,9.17985534667969,0.527670443058014,49.6599998474121,0.319087892770767,23.6216793060303,0.0240562614053488,0.615215361118317,1.19389832019806,1.84429216384888,0.0,-0.115065261721611,16.9482917785645,0.823026895523071,0.546553790569305,0.0,22.0000343322754,1.14014768600464,-0.0744911357760429,0.0263114888221025,0.0461551249027252,23.2123699188232,394.040008544922,0.666793763637543,0.0,19.3980274200439,1.01474142074585,1.0,0.308752596378326,0.00142530095763505,0.0,5.77777767181396,0.117851130664349,1.0,3.96000003814697,0.107038088142872
+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%29,2.66405010223389,0.0,1.65096366405487,0.670190572738647,2.40685200691223,0.0,170.0,6.4474196434021,1.16583096981049,35.8300018310547,0.263285994529724,30.9199523925781,0.151864215731621,0.832568526268005,1.8685519695282,2.27131295204163,0.0,-0.211180791258812,19.0664920806885,0.764936923980713,0.961604595184326,,28.6062393188477,1.06239056587219,0.164931923151016,0.0653127580881119,-0.107838593423367,35.3469047546387,394.049987792969,0.713097870349884,,19.508487701416,1.24456429481506,,0.335849225521088,0.0185884088277817,0.0,5.18559551239014,0.402368932962418,,3.59183669090271,0.184195280075073
+InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,1.75726759433746,0.0,7.41127014160156,0.481305956840515,3.92513632774353,0.0,271.0,11.4511032104492,0.669819056987762,,0.181324198842049,18.079963684082,0.0372678004205227,0.824690282344818,1.76976454257965,2.61090803146362,0.0,-0.151614397764206,19.9971122741699,0.744486331939697,0.910865664482117,0.0,25.077075958252,1.80428862571716,0.118533045053482,0.174161031842232,-0.0335477255284786,23.6618518829346,884.030029296875,1.12569379806519,0.0,20.6618518829346,1.03025674819946,0.0,0.595653831958771,-0.0346460863947868,0.0,5.32544374465942,0.0833333358168602,0.0,3.26326751708984,0.536210417747498
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,2.42945027351379,0.0,5.81049728393555,0.445908010005951,3.30192732810974,0.0,220.0,10.6467142105103,1.05579257011414,29.5400009155273,0.426489025354385,27.6216793060303,0.0976826399564743,1.60421061515808,3.5051908493042,3.04065036773682,0.25,-0.25822725892067,21.446569442749,0.587208867073059,1.97361660003662,0.0,27.2214088439941,2.05148530006409,0.0738404244184494,0.0518248938024044,-0.0806569904088974,34.5335540771484,1138.0400390625,1.33353197574615,0.0,34.8369598388672,0.885265052318573,1.0,0.709822356700897,0.0490607656538486,0.0,8.22684288024902,0.275708943605423,0.0,4.26666688919067,0.155437618494034
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,1.60537827014923,0.0,2.33481526374817,0.316794484853745,2.40685200691223,0.0,182.0,7.18844223022461,0.435097366571426,67.8399963378906,0.29498416185379,16.268913269043,0.0196418557316065,0.557734251022339,2.05947661399841,1.58411419391632,0.142857149243355,-0.144952550530434,15.4948320388794,0.802279353141785,0.544049918651581,0.0,20.712760925293,1.07918167114258,-0.0213297419250011,0.0344681032001972,0.0125794867053628,19.2144832611084,602.039978027344,0.628866016864777,0.0,16.8548202514648,1.01474142074585,0.0,0.280694365501404,-0.0158577356487513,0.0,5.77777767181396,0.117851130664349,1.0,3.96000003814697,0.164266422390938
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,2.5980761051178,0.0,0.0,1.57687592506409,0.0,0.5,29.0,0.0,0.909124553203583,37.2999992370605,0.310190379619598,23.9744453430176,0.162194401025772,0.274969905614853,0.5,0.698866784572601,0.0,-0.100523799657822,10.5676584243774,0.454777300357819,0.0,0.0,25.9583568572998,0.0,-0.135374665260315,0.0,0.0808032751083374,18.392126083374,58.0400009155273,0.0,0.0,0.0,1.65470051765442,1.0,0.0,0.0,0.0,1.85185182094574,0.866025388240814,1.0,2.66666674613953,0.0
+InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,3.14252614974976,1.5,3.54556488990784,0.666405558586121,3.14734530448914,0.0,300.0,8.86721420288086,1.1301417350769,54.5699996948242,0.617927670478821,51.8865509033203,0.0642559081315994,1.66108536720276,1.21331775188446,3.21914744377136,1.5,-0.570042788982391,36.5924949645996,0.859306693077087,1.78663325309753,0.0,47.470386505127,2.32110929489136,0.51184868812561,0.0665826052427292,-0.223836541175842,53.6107788085938,776.080017089844,1.30274033546448,1.0,64.8224487304688,1.75390350818634,1.0,0.725354433059692,-0.117841273546219,0.0,8.44444465637207,0.164266422390938,0.0,5.37890625,0.175366476178169
+InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,4.35770654678345,0.090909093618393,1.0,1.09137368202209,5.50270652770996,1.42381393909454,518.0,3.46139478683472,2.41969585418701,,0.996331989765167,43.7022590637207,0.267869472503662,3.93861365318298,4.031494140625,5.91994714736938,1.35477125644684,-0.759518623352051,41.7238388061523,0.933146357536316,4.16813993453979,1.0,55.8752975463867,4.81633806228638,0.681259274482727,0.434162110090256,-0.659790098667145,62.2293128967285,1609.13000488281,2.80532360076904,0.0,65.7801742553711,2.52571153640747,3.0,1.55746257305145,0.261423617601395,0.117851130664349,9.27392292022705,0.428855359554291,1.0,5.7362961769104,0.473958820104599
+InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,2.76513528823853,0.0,7.43776512145996,0.497386634349823,5.09290552139282,1.19526600837708,352.0,10.9513111114502,0.78269076347351,122.209999084473,0.692877769470215,25.592321395874,0.0387847423553467,0.855425953865051,1.36540818214417,2.75942301750183,0.79527074098587,-0.33358496427536,23.4911079406738,0.96186500787735,0.858027040958405,0.0,31.5937900543213,1.68989014625549,-0.0141092110425234,0.0226804614067078,0.10906533151865,31.8435859680176,1101.06994628906,1.01620769500732,0.0,30.926685333252,1.48614585399628,2.0,0.507524609565735,-0.299483686685562,0.0,9.90397834777832,0.284517794847488,2.0,7.19999980926514,0.0721687823534012
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.696923434734344,0.333333343267441,3.56403374671936,0.349240839481354,0.333333343267441,0.0,182.0,3.01468515396118,0.260428100824356,38.689998626709,0.433716803789139,15.3234071731567,0.0,0.207299575209618,1.94416129589081,1.61673283576965,0.471404522657394,-0.189228624105453,13.6604595184326,0.743377089500427,0.267751753330231,0.0,15.3246440887451,0.847333788871765,-0.18301248550415,0.0,0.262769639492035,13.5452136993408,1000.03002929688,0.577868759632111,0.0,11.3283681869507,0.696923434734344,0.0,0.225805878639221,-0.0901397466659546,0.0,8.59171581268311,0.0,1.0,9.91735553741455,0.0
+InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,10.4166202545166,1.42467141151428,20.6013145446777,2.96679353713989,10.5487842559814,3.47503423690796,1539.0,26.9369201660156,4.62308788299561,,1.57714867591858,60.4280853271484,0.368632912635803,6.98407697677612,9.04870414733887,9.67719078063965,5.69205045700073,-0.595368981361389,59.1438407897949,0.797035396099091,7.70030403137207,0.0,91.0571899414062,7.09108352661133,-0.0931890979409218,0.337295293807983,-0.405393540859222,99.3896560668945,8786.1396484375,4.05721950531006,0.0,117.581680297852,6.00155115127563,2.0,2.88252711296082,0.444290906190872,0.246399641036987,17.6399993896484,1.11297833919525,6.0,11.2753019332886,0.922935426235199
+InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,5.73563528060913,0.200000002980232,13.1348848342896,2.27511954307556,9.34417724609375,0.0,1118.0,17.738374710083,3.52833533287048,,0.380819082260132,36.3234062194824,0.201282918453217,4.37460660934448,14.5930967330933,8.08390712738037,0.534522473812103,-0.197958528995514,36.6604614257812,0.962579905986786,5.23498916625977,0.0,52.763298034668,5.55687665939331,0.0370870716869831,0.1397545337677,-0.0235387235879898,55.3209190368652,6447.02978515625,3.8485734462738,0.0,52.988826751709,3.30622220039368,1.0,2.95050573348999,-0.0683582946658134,0.0,14.0741357803345,0.480936348438263,0.0,9.43638515472412,0.358312129974365
+InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,3.13563370704651,1.5,0.25,1.45091605186462,1.31037068367004,0.0,250.0,1.08738040924072,2.24634003639221,,0.615638494491577,40.8942909240723,0.116793312132359,3.47556567192078,3.10068774223328,5.00952100753784,0.0,-0.57784241437912,35.3296318054199,0.767191469669342,2.82057118415833,0.0,47.9356880187988,3.93330073356628,0.52204954624176,0.113878808915615,-0.417665988206863,45.9042587280273,1215.08996582031,1.57692515850067,1.0,47.194896697998,1.83601915836334,0.0,1.187131524086,0.249384582042694,0.096225045621395,6.96320009231567,0.232307806611061,0.0,4.56599283218384,0.308012455701828
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,1.8843150138855,0.0,3.96540641784668,0.227670907974243,4.24264049530029,0.25,96.0,6.87156677246094,0.488132447004318,,0.382737040519714,13.3234071731567,0.0448895953595638,0.624801576137543,0.0,1.5522872209549,1.0,-0.252007007598877,13.3283681869507,0.642441630363464,0.562811374664307,0.0,19.8773059844971,1.03326463699341,0.191299796104431,0.0816021412611008,-0.194822862744331,17.6567363739014,146.029998779297,0.586029410362244,0.0,11.7670211791992,0.743570029735565,2.0,0.228284925222397,0.0642627403140068,0.078567422926426,2.80276823043823,0.248005643486977,0.0,1.20982992649078,0.514865815639496
+InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,2.01881408691406,0.0,3.96540641784668,0.611441671848297,3.72966551780701,0.0,217.0,5.8085036277771,0.887323915958405,,0.352271318435669,40.5782127380371,0.0422577112913132,1.20024490356445,0.0,2.69405269622803,0.0,-0.323868244886398,24.1846942901611,0.799548923969269,1.1396152973175,0.0,38.804874420166,1.92209410667419,0.332010716199875,0.100482150912285,-0.30659219622612,36.648365020752,436.070007324219,1.02991676330566,0.0,39.5762329101562,1.18384337425232,0.0,0.569130718708038,0.130845993757248,0.0,5.55765581130981,0.117851130664349,0.0,3.49519896507263,0.326454192399979
+InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,3.81979632377625,0.0,6.50133085250854,1.86937499046326,2.10257887840271,0.0,305.0,10.6328945159912,1.84209561347961,,0.260076344013214,29.5671863555908,0.236668154597282,1.96670854091644,3.04879641532898,3.51350402832031,0.0,-0.143491640686989,24.4747428894043,0.801192045211792,2.29895520210266,0.0,36.1185607910156,2.16137981414795,-0.0145787950605154,0.0798094049096107,0.0407898910343647,33.6162338256836,1469.05004882812,1.42522156238556,0.0,30.6650543212891,2.32824087142944,0.0,0.809523463249207,-0.0060630259104073,0.144337564706802,6.84000015258789,0.636082768440247,1.0,4.4963264465332,0.249296993017197
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,2.35258316993713,0.0,0.5,0.5357546210289,4.61053943634033,0.0,155.0,5.33041000366211,0.984261572360992,41.8199996948242,0.281643688678741,15.9089260101318,0.101631566882133,1.09240770339966,6.95548009872437,2.15657901763916,0.5,-0.262195020914078,15.3286466598511,0.906492054462433,1.30468988418579,0.0,21.5455856323242,1.25079143047333,0.203986078500748,0.0710051730275154,-0.0866204723715782,21.1587371826172,659.030029296875,0.765044212341309,0.0,16.9928302764893,1.1721693277359,0.0,0.35068091750145,-0.00804044865071774,0.0,5.18559551239014,0.232307806611061,1.0,3.27272725105286,0.205950379371643
+InChI%3D1S%2FC42H70O35%2Fc43-1-8-29-15%2850%2922%2857%2936%2864-8%2972-30-9%282-44%2966-38%2824%2859%2917%2830%2952%2974-32-11%284-46%2968-40%2826%2861%2919%2832%2954%2976-34-13%286-48%2970-42%2828%2863%2921%2834%2956%2977-35-14%287-49%2969-41%2827%2862%2920%2835%2955%2975-33-12%285-47%2967-39%2825%2860%2918%2833%2953%2973-31-10%283-45%2965-37%2871-29%2923%2858%2916%2831%2951%2Fh8-63H%2C1-7H2,17.8112144470215,11.4561491012573,1.86484706401825,2.81736421585083,0.0,0.0,3031.0,29.8725090026855,6.01613283157349,,4.49943447113037,104.106414794922,0.556731581687927,7.96494054794312,0.0,14.7833919525146,33.3705062866211,-1.47924387454987,100.272506713867,0.944288730621338,10.0727758407593,0.0,156.992370605469,10.4157218933105,-1.87640750408173,0.44328299164772,1.39015066623688,216.774139404297,17864.349609375,7.46919345855713,0.0,210.580856323242,5.98021411895752,0.0,4.62167501449585,-0.684508621692657,0.0,26.9274368286133,2.47761464118958,21.0,12.5641832351685,1.30862820148468
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,3.93352317810059,0.200000002980232,17.0665702819824,1.041219830513,9.47431087493896,0.0,768.0,26.4306735992432,1.71170926094055,59.3199996948242,0.534061372280121,40.3961486816406,0.144641861319542,2.17175650596619,4.50565052032471,4.89270734786987,0.534522473812103,-0.245716109871864,35.7783813476562,0.860361397266388,2.24169683456421,0.0,50.5008659362793,3.31338143348694,-0.0447267293930054,0.088006854057312,0.105105876922607,53.2761383056641,2046.05004882812,2.07508087158203,0.0,52.4316711425781,1.87707018852234,1.0,1.06729102134705,-0.152193948626518,0.0,12.2963762283325,0.328567415475845,0.0,7.25925922393799,0.310652732849121
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.75,0.0,1.0,0.323007196187973,0.0,1.5,38.0,0.0,0.189651370048523,67.3399963378906,0.31146028637886,22.6865749359131,0.0,0.242444276809692,0.0,0.817658960819244,0.0,-0.142596647143364,16.836332321167,0.6044961810112,0.0310684889554977,0.0,14.8502597808838,0.495680689811707,0.0410176515579224,0.0,-0.136529713869095,11.6083335876465,102.050003051758,0.0,1.0,11.7959566116333,1.56066012382507,1.0,0.0,0.0823785588145256,0.0,2.34375,0.0,2.0,6.0,0.0
+InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,2.23138046264648,0.5,5.62605857849121,2.46305584907532,0.333333343267441,0.0,293.0,5.48213529586792,3.61812400817871,110.959999084473,0.288092643022537,43.5826110839844,0.0,5.33788919448853,1.13695240020752,8.20161628723145,0.0,-0.224306300282478,40.3139381408691,0.682746767997742,5.1699104309082,2.0,50.8699684143066,6.32731533050537,0.170600742101669,0.0453609228134155,-0.111669637262821,44.6661911010742,1063.06005859375,4.08583784103394,1.0,42.0873527526855,1.33502495288849,0.0,1.85509049892426,-0.0166504085063934,0.0,8.22684288024902,0.0,0.0,5.68047332763672,0.117851130664349
+InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,1.03867518901825,0.0,0.5,0.387556940317154,0.0,2.58640933036804,87.0,1.15470051765442,0.166378632187843,116.669998168945,0.56227970123291,19.8827476501465,0.0,0.137022063136101,0.0,0.753125965595245,0.0,-0.267307162284851,18.8811492919922,0.856267929077148,0.0764297321438789,0.0,18.9319267272949,0.4094018638134,-0.163007602095604,0.0,0.321017652750015,11.3461694717407,199.070007324219,0.181055873632431,1.0,9.23929977416992,1.96890842914581,2.0,0.0934911370277405,-0.0554516762495041,0.0,4.0,0.0,3.0,9.14285755157471,0.0
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,2.55712699890137,0.0,1.65096366405487,1.46125411987305,1.65096366405487,0.200000002980232,98.0,5.85380077362061,1.32165634632111,40.4599990844727,0.108915656805038,13.5489377975464,0.23514024913311,1.55267477035522,3.12012577056885,1.78814971446991,0.0,-0.0361627265810966,12.6641836166382,0.740953803062439,1.56887185573578,0.0,19.3283672332764,1.12474882602692,-0.00136778992600739,0.0335447043180466,0.0017636037664488,17.6604595184326,544.02001953125,0.644570469856262,0.0,14.9925518035889,2.00825381278992,0.0,0.211075142025948,-0.0529336780309677,0.0,3.3950617313385,0.436886727809906,2.0,2.49307489395142,0.170103460550308
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,1.85140001773834,0.0,1.65096366405487,0.281375914812088,1.65096366405487,0.5,89.0,5.85380077362061,0.43682649731636,86.1800003051758,0.0961242616176605,13.6289024353027,0.0322748608887196,0.44450169801712,0.0,1.25118947029114,0.0,0.00465727504342794,12.6054878234863,0.523704528808594,0.444592177867889,0.0,17.4357643127441,0.718813240528107,-0.0179443098604679,0.0385360643267632,-0.0474402830004692,16.6854667663574,214.050003051758,0.427555739879608,0.0,13.2938442230225,0.993793487548828,2.0,0.120613142848015,-0.0189049802720547,0.0,3.59999990463257,0.232307806611061,0.0,2.21453285217285,0.175366476178169
+InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,3.22751998901367,0.0,7.8177809715271,0.8663010597229,1.32180213928223,0.5,310.0,11.1876850128174,1.26994800567627,51.75,0.29605770111084,41.8766670227051,0.0722591653466225,1.31172931194305,0.0,3.33471846580505,1.0,-0.182741895318031,32.5745506286621,0.431838810443878,1.46287882328033,0.0,43.8001708984375,2.04089665412903,0.0960194766521454,0.0984206944704056,-0.0200872048735619,42.8070106506348,423.059997558594,1.48363316059113,0.0,32.5658416748047,1.97628879547119,2.0,0.844115853309631,-0.0446663424372673,0.0,5.96982145309448,0.348461717367172,0.0,3.99583768844604,0.267258912324905
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0.0,0.0,0.0,0.0,0.0,1640261632.0,0.0,0.0,0.0,0.0,115.686866760254,0.0,0.0,0.0,2.0,0.0,0.0,18.0,,0.0,0.0,18.0,1.15470051765442,0.0,0.0,0.0,9.0,1258.01000976562,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0555553436279,0.0,0.0,14.222222328186,0.0
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,5.3557710647583,0.333333343267441,7.78182458877563,1.58112061023712,1.77103018760681,0.0,345.0,10.0454368591309,3.44332981109619,,0.332660377025604,21.5489387512207,0.486932307481766,4.40237998962402,4.39169979095459,5.44647932052612,0.0,-0.140425428748131,23.3283672332764,0.71450537443161,5.40420722961426,0.0,36.988826751709,3.76619219779968,-0.1067750826478,0.747251510620117,0.132175609469414,34.0991134643555,1924.02001953125,2.85960912704468,0.0,23.9925518035889,2.24775695800781,0.0,1.70617842674255,-0.0631379187107086,0.160557135939598,5.32525968551636,0.827156782150269,0.0,2.60302448272705,1.39050257205963
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,2.41421365737915,0.0,0.0,1.02779829502106,0.333333343267441,0.0,122.0,0.0,2.79835605621338,121.26000213623,0.177577093243599,37.2309875488281,0.580584764480591,2.04103374481201,2.52982211112976,4.20304012298584,0.0,-0.155359894037247,24.8040046691895,0.674064695835114,1.99655795097351,2.0,38.0489349365234,1.94427692890167,0.0841490626335144,0.0,0.00510031124576926,42.8407173156738,397.059997558594,1.28772461414337,0.0,18.3510818481445,1.13807117938995,0.0,0.840137720108032,-0.070487879216671,0.0,5.61224508285522,0.471404522657394,0.0,5.32544374465942,0.0
+InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,2.61187124252319,0.0,0.5,0.677049815654755,4.38093566894531,0.0,214.0,5.60977554321289,1.09283721446991,45.060001373291,0.361986547708511,18.268913269043,0.120451420545578,1.8691246509552,7.68199014663696,2.31221318244934,0.5,-0.314765930175781,17.8272018432617,0.956204056739807,1.56872057914734,0.0,24.8779563903809,1.83155691623688,0.221973538398743,0.0594887882471085,-0.104654677212238,25.4913864135742,916.039978027344,0.696482062339783,0.0,24.1590156555176,1.40864825248718,0.0,0.450664043426514,-0.0337714366614819,0.0,6.07438039779663,0.268245965242386,1.0,3.76923084259033,0.182469829916954
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,2.486496925354,0.0,1.65096366405487,0.312949061393738,3.14734530448914,1.30139529705048,135.0,6.83080291748047,0.551549732685089,97.4599990844727,0.273471415042877,16.8178520202637,0.0496550165116787,0.561210513114929,0.0,1.4763765335083,0.0,-0.0995837524533272,15.1034860610962,0.736303150653839,0.494060397148132,0.0,21.5420475006104,0.858450591564178,0.0233176965266466,0.0366753078997135,-0.0592423751950264,21.4876613616943,205.059997558594,0.466823786497116,0.0,18.4560260772705,1.20511829853058,3.0,0.211075484752655,0.036413986235857,0.0,4.48148155212402,0.398974478244781,1.0,2.72108840942383,0.146608799695969
+InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,2.16528463363647,0.0,9.37767028808594,0.677426218986511,3.14734530448914,0.0,280.0,11.8114175796509,1.22619640827179,,0.386661142110825,35.9199523925781,0.0786107331514359,1.72813856601715,0.718608200550079,3.65130186080933,0.0,-0.240159466862679,25.3985843658447,0.765146315097809,1.8248518705368,0.0,35.6617698669434,2.66158413887024,0.0162620153278112,0.100718222558498,0.082661084830761,35.6408004760742,1102.05004882812,1.52466058731079,0.0,42.4930610656738,1.03125095367432,0.0,1.00441408157349,-0.103683397173882,0.144337564706802,7.69526624679565,0.164266422390938,0.0,4.5,0.234292045235634
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0278811901807785,10.7127532958984,0.0,0.0,0.0,0.0,0.0,-0.0112892696633935,3.95173740386963,0.720241606235504,0.0,0.0,2.95173740386963,0.0,-0.00265132472850382,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,1.88458144664764,0.0,8.73702907562256,0.257319629192352,2.38110160827637,0.5,130.0,10.127366065979,0.584611296653748,34.1399993896484,0.0570435300469398,14.9089260101318,0.0534484498202801,0.79638934135437,0.0,1.96331775188446,0.0,0.000557311635930091,15.2731170654297,0.87869268655777,0.87075275182724,0.0,20.7710227966309,1.3675183057785,-0.0162229556590319,0.068462461233139,-0.0115078771486878,20.8269233703613,285.029998779297,0.900191307067871,0.0,17.4911079406738,0.772165536880493,2.0,0.399133712053299,-0.00129119679331779,0.0,4.02216053009033,0.259679704904556,0.0,1.91999995708466,0.24254684150219
+InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,1.14638590812683,0.0,5.69588470458984,0.301312297582626,1.19055080413818,0.0,228.0,5.75657844543457,0.419836312532425,,0.257276147603989,23.3421745300293,0.0,0.503469109535217,0.0,2.16759896278381,0.0,-0.151150017976761,21.3062553405762,0.912320673465729,0.357917159795761,0.0,28.3607444763184,1.3986439704895,0.0412155240774155,0.032022051513195,0.0456386096775532,18.7186870574951,415.059997558594,0.644287526607513,0.0,20.6632518768311,0.696923434734344,0.0,0.269269406795502,-0.164017975330353,0.144337564706802,5.91499996185303,0.0,1.0,3.81096410751343,0.131094351410866
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,3.64273452758789,0.0,0.0,0.85042005777359,9.1254653930664,0.0,102.0,0.0,2.77899146080017,0.0,0.189304560422897,58.2765197753906,0.482142865657806,3.65978360176086,0.0,4.0044116973877,0.0,-3.46944695195361e-18,23.7104244232178,0.375978887081146,4.78164720535278,0.0,41.4208488464355,2.00220584869385,-0.0946522802114487,0.106302507221699,-0.0473261401057243,90.6973724365234,12.0600004196167,1.00110292434692,0.0,69.986946105957,1.15470051765442,0.0,0.45367643237114,3.46944695195361e-18,0.0,3.3950617313385,0.666666686534882,0.0,1.5625,0.222222223877907
+InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,4.76305818557739,0.382096260786057,3.10826730728149,0.827982544898987,7.98217487335205,1.42381393909454,704.0,9.16432857513428,1.39180076122284,154.190002441406,1.45464694499969,49.9971656799316,0.120112083852291,1.88547956943512,1.32432758808136,3.87954211235046,1.8318430185318,-1.18726825714111,47.0432205200195,0.777329981327057,1.98734414577484,0.0,66.2425689697266,2.63299870491028,0.988088190555573,0.0562153607606888,-0.931849837303162,65.1478652954102,1006.15997314453,1.57254135608673,0.0,78.1131744384766,3.25765705108643,3.0,0.821957111358643,0.804948806762695,0.0,12.4592590332031,0.428855359554291,1.0,8.6982250213623,0.234116762876511
+InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,6.26239585876465,0.200000002980232,12.9015808105469,1.72739160060883,7.59643507003784,0.0,802.0,18.8104515075684,2.65281128883362,59.3199996948242,0.813556492328644,45.9022827148438,0.283230572938919,2.64596772193909,3.7276782989502,5.42592525482178,0.534522473812103,-0.402275860309601,38.523738861084,0.769842267036438,2.83434271812439,0.0,59.7523536682129,3.28058481216431,-0.0640037804841995,0.551956474781036,0.162132665514946,64.0767974853516,1774.07995605469,2.18721675872803,0.0,53.4645805358887,3.6721932888031,1.0,1.15254080295563,-0.106892615556717,0.496193736791611,10.5081214904785,0.977823317050934,0.0,6.53333330154419,1.33655846118927
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.81649661064148,0.0,3.30192732810974,0.377964466810226,0.333333343267441,0.0,58.0,5.65685415267944,0.436435788869858,0.0,0.0509229935705662,23.4255065917969,0.0,0.344206035137177,0.0,1.30749583244324,0.0,-0.0152897946536541,11.9034748077393,0.553946316242218,0.499412149190903,0.0,17.8069496154785,0.681525647640228,-0.00233003846369684,0.0629940778017044,-0.00136178592219949,14.8069496154785,88.0199966430664,0.59917026758194,0.0,5.90347480773926,0.577350258827209,0.0,0.125988155603409,-0.0231314580887556,0.0,2.51999998092651,0.0,0.0,1.79999995231628,0.16666667163372
+InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,3.19981026649475,0.0,0.333333343267441,0.720471560955048,5.79836463928223,0.5,181.0,6.03235626220703,1.36522090435028,46.5299987792969,0.447163045406342,40.4616661071777,0.167235270142555,1.24924266338348,2.00414514541626,2.64384078979492,0.666666686534882,-0.157512053847313,22.1835803985596,0.91010445356369,1.73380899429321,0.0,35.4774436950684,1.41685914993286,-0.194338232278824,0.0793735086917877,0.164240017533302,46.2324714660645,274.059997558594,1.00280737876892,0.0,34.4479637145996,1.44280898571014,1.0,0.445324182510376,-0.00204457435756922,0.0,5.36507940292358,0.520220041275024,1.0,3.5,0.205950379371643
+InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,3.5709273815155,0.608220219612122,7.44107437133789,0.672832727432251,5.95735359191895,0.0,710.0,17.6330165863037,1.03859579563141,,0.740772068500519,37.5306053161621,0.0363085232675076,1.22557258605957,2.48815250396729,3.6948127746582,0.825481832027435,-0.395265847444534,32.9411239624023,0.74639230966568,1.36988759040833,0.0,47.5494422912598,2.40124607086182,-0.152308851480484,0.094033494591713,0.277015149593353,47.8535308837891,1375.06994628906,1.60073208808899,0.0,39.8816719055176,1.7057853937149,1.0,0.746604859828949,-0.149510130286217,0.0,9.97229957580566,0.25,0.0,5.99728393554688,0.426455110311508
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.40824830532074,0.0,6.08364343643188,0.16666667163372,0.0,0.0,45.0,3.04182171821594,0.235702261328697,26.0200004577637,0.0269772820174694,7.35998821258545,0.0,0.25,0.0,1.64982986450195,0.0,-0.00865923427045345,7.16618537902832,0.322519570589066,0.235702261328697,0.0,8.33237075805664,1.13416683673859,-0.00447217142209411,0.0589255653321743,-0.000343292398611084,5.33237028121948,358.010009765625,0.779039084911346,0.0,1.16618525981903,0.288675129413605,0.0,0.117851130664349,-1.39431194838835e-05,0.0,2.34375,0.0,0.0,1.5,0.102062076330185
+InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,2.110426902771,0.0,1.65096366405487,0.565622448921204,1.65096366405487,1.5,170.0,5.85380077362061,0.610434114933014,110.029998779297,0.298336118459702,23.9456043243408,0.0416666679084301,0.623062372207642,1.65096366405487,1.67259275913239,1.5,-0.236037582159042,25.1114349365234,0.878637135028839,0.652079582214355,0.0,27.7571105957031,1.00856387615204,0.0752434656023979,0.0499732792377472,0.0536388121545315,20.8252925872803,394.070007324219,0.623534619808197,0.0,17.8306789398193,2.25170421600342,2.0,0.313660830259323,-0.0475464202463627,0.0,4.67999982833862,0.117851130664349,1.0,4.3878116607666,0.184195280075073
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,2.17851138114929,0.142857149243355,3.30192732810974,0.25,2.40685200691223,0.142857149243355,184.0,8.59655952453613,0.50809121131897,52.5999984741211,0.560497939586639,17.0978755950928,0.0277777779847383,0.528737425804138,2.00788974761963,1.72709548473358,1.06904494762421,-0.398015141487122,15.9925518035889,0.765966534614563,0.459544599056244,0.0,20.8773059844971,0.978095650672913,0.200271517038345,0.0277777779847383,-0.0743746683001518,22.3209190368652,394.040008544922,0.57672393321991,0.0,16.6567363739014,0.804737865924835,2.0,0.270205736160278,0.0291616916656494,0.0,5.77777767181396,0.235702261328697,0.0,3.27272725105286,0.096225045621395
+InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,5.68117904663086,0.0,4.52188587188721,1.25786304473877,6.48384094238281,2.19557762145996,588.0,14.4383792877197,1.48486232757568,118.480003356934,0.753110826015472,51.7134284973145,0.118116065859795,1.75102126598358,1.16361248493195,3.72386336326599,0.812599003314972,-0.371339350938797,44.0287208557129,0.777465999126434,1.94033169746399,0.0,62.6876525878906,2.46102857589722,0.121464982628822,0.0817336365580559,-0.0368135124444962,62.3683853149414,765.130004882812,1.58153247833252,0.0,63.2957305908203,4.51871728897095,4.0,0.81821471452713,-0.245803594589233,0.0,9.42768573760986,0.838727176189423,1.0,7.038733959198,0.276854544878006
+InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,3.74524021148682,0.400594353675842,21.7277736663818,1.36241543292999,1.9222846031189,0.0,814.0,18.0246696472168,1.82908844947815,27.6900005340576,0.433087289333344,30.3234062194824,0.201184466481209,2.1013240814209,2.53436899185181,4.55578422546387,0.0,-0.223544538021088,31.9925518035889,0.967467606067657,1.89715969562531,0.0,42.988826751709,2.99976396560669,-0.0238341130316257,0.0693057775497437,0.0377779640257359,42.6530113220215,2608.03002929688,1.84432637691498,0.0,36.6567344665527,2.01131105422974,0.0,1.02273321151733,-0.0549494549632072,0.0,11.4075002670288,0.348461717367172,0.0,7.33506965637207,0.290612131357193
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,2.66998910903931,0.0,0.5,0.511299014091492,3.53277564048767,0.5,110.0,5.11154460906982,0.94173264503479,60.1599998474121,0.135993793606758,29.6944217681885,0.106913715600967,1.09986865520477,0.0,1.90005350112915,0.0,0.000715754518751055,17.3427772521973,0.553967356681824,1.14176058769226,0.0,26.910343170166,1.15187275409698,-0.0212455000728369,0.0685906410217285,-0.033577099442482,31.6846027374268,124.059997558594,0.591205477714539,0.0,29.1615123748779,1.16385459899902,2.0,0.284130305051804,-0.0715056657791138,0.0,3.80622839927673,0.438832193613052,0.0,2.25,0.198741674423218
+InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,4.00450420379639,0.360562384128571,4.39190816879272,0.840790271759033,5.03232908248901,1.31037068367004,633.0,9.80857467651367,1.22102105617523,,1.06620156764984,40.9889869689941,0.041490912437439,1.68742859363556,3.53539276123047,3.97224426269531,1.73205077648163,-0.779549896717072,41.7160797119141,0.91655284166336,1.77934956550598,0.0,52.1403656005859,2.69823408126831,0.59689736366272,0.0517708286643028,-0.703916966915131,55.3205757141113,1453.11999511719,1.69896376132965,0.0,61.4680061340332,2.64660596847534,3.0,0.9185471534729,0.746209442615509,0.0,11.4075002670288,0.164266422390938,1.0,7.65052080154419,0.251375645399094
+InChI%3D1S%2FCClN%2Fc2-1-3,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,23.7900009155273,0.127181217074394,11.0727415084839,0.0,0.0,0.0,0.0,0.0,-0.0706582590937614,4.11792278289795,0.723318219184875,0.0,0.0,3.44227266311646,0.0,0.00706765288487077,0.0,0.0,0.0,2.01999998092651,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,2.58604741096497,0.0,14.3924131393433,0.98254805803299,1.53261888027191,0.0,346.0,14.4207906723022,2.27472257614136,,0.326033592224121,29.5519638061523,0.176776692271233,3.15866279602051,0.0,5.94784021377563,0.0,-0.179606214165688,29.3695545196533,0.734995484352112,3.89306855201721,0.0,41.6260566711426,4.53839540481567,0.00248445593751967,0.144024193286896,0.0118476944044232,39.2444381713867,1261.06005859375,3.46967554092407,0.0,33.9027099609375,1.25089049339294,0.0,2.2895667552948,0.0358746461570263,0.144337564706802,7.51300716400146,0.136082768440247,0.0,4.26035499572754,0.321817278862
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.492799282073975,0.0,7.73231601715088,0.096225045621395,0.0,0.0,60.0,3.96540641784668,0.179152488708496,0.0,0.0,8.0,0.0,0.174792468547821,0.5,1.03527474403381,0.0,0.0,8.0,0.87207019329071,0.119434997439384,0.0,9.0,0.589121699333191,0.0,0.0185185186564922,0.0,7.0,200.0,0.335167527198792,0.0,3.0,0.20412415266037,0.0,0.0823979601264,0.0,0.0,3.11111116409302,0.0,0.0,1.79999995231628,0.0721687823534012
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,2.78817558288574,0.0,7.29205322265625,0.462558060884476,4.25141477584839,0.200000002980232,296.0,14.2187824249268,1.15230226516724,46.6100006103516,0.542907118797302,31.3961486816406,0.088229551911354,1.76410114765167,3.52267241477966,3.47140550613403,0.63245552778244,-0.286323249340057,24.7786617279053,0.887234389781952,2.22228002548218,0.0,32.2727813720703,2.40588784217834,-0.0641415268182755,0.0447789765894413,0.222382694482803,40.1422080993652,1429.05004882812,1.60089433193207,0.0,42.2249526977539,1.10490465164185,2.0,0.910751640796661,-0.224290192127228,0.0,9.90397834777832,0.252697080373764,0.0,5.28979587554932,0.135508760809898
+InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,2.09335231781006,0.0,3.76916909217834,0.453836262226105,3.74492192268372,0.0,326.0,7.94180536270142,0.842056930065155,46.3300018310547,0.420452952384949,26.7566547393799,0.020833333954215,1.13996815681458,1.78201687335968,3.67008090019226,0.5,-0.405461221933365,24.3329582214355,0.754496335983276,1.31128811836243,1.0,33.6354637145996,2.44198513031006,0.360099762678146,0.114694587886333,-0.304866284132004,30.5012989044189,990.059997558594,1.7319929599762,0.0,26.6618537902832,1.03025674819946,0.0,1.05641639232635,0.23638890683651,0.096225045621395,6.96320009231567,0.0833333358168602,1.0,3.99583768844604,0.415355086326599
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,2.66405010223389,0.0,1.65096366405487,0.53787088394165,2.40685200691223,0.0,204.0,6.4474196434021,1.11230373382568,45.060001373291,0.352709263563156,32.6944198608398,0.125400274991989,0.889656066894531,1.66633629798889,2.42682385444641,0.333333343267441,-0.191585466265678,20.7858657836914,0.746918797492981,0.936864912509918,0.0,30.4366092681885,1.11445260047913,-0.0297609008848667,0.0653127580881119,0.108924016356468,38.1765632629395,415.059997558594,0.699345469474792,0.0,22.3388557434082,1.14693319797516,0.0,0.341015696525574,-0.0737990215420723,0.0,5.91499996185303,0.333333343267441,1.0,3.81096410751343,0.184195280075073
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,1.83847367763519,0.0,1.65096366405487,0.863500475883484,3.14734530448914,0.0,95.0,6.83080291748047,1.52066850662231,20.2299995422363,0.0752622708678246,11.7744693756104,0.179115906357765,1.88056206703186,4.83966255187988,2.98719000816345,0.0,-0.0240425206720829,11.3320922851562,0.785869300365448,1.93211650848389,0.0,15.6641836166382,2.15188241004944,-0.0120851658284664,0.137754127383232,-0.00141777843236923,14.9962759017944,851.010009765625,1.3444105386734,0.0,11.3283681869507,0.993793487548828,0.0,0.915320217609406,-8.63958412082866e-05,0.0,3.59999990463257,0.232307806611061,1.0,2.21453285217285,0.175366476178169
+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%2C1-2H3,3.35823965072632,1.5,0.57235711812973,1.41261446475983,3.30192732810974,0.0,247.0,3.48040437698364,2.22813415527344,82.4800033569336,0.571382164955139,55.5998229980469,0.112873218953609,3.04332137107849,1.24957597255707,4.97243309020996,0.0,-0.443670034408569,38.3745613098145,0.571203827857971,3.2469265460968,0.0,53.8121948242188,3.59452939033508,0.329808801412582,0.0614824593067169,-0.25175353884697,63.9124336242676,535.090026855469,1.83714950084686,1.0,60.8240852355957,1.80055010318756,0.0,1.00972270965576,0.0662044435739517,0.0,6.96320009231567,0.284517794847488,0.0,4.56599283218384,0.205950379371643
+InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,3.6280472278595,0.0,7.73910045623779,0.706757128238678,4.75006055831909,0.0,419.0,13.9592924118042,0.927522778511047,41.8199996948242,0.534758746623993,29.4150581359863,0.0661965683102608,1.21761894226074,2.70870018005371,2.89777374267578,0.16666667163372,-0.315618097782135,27.0740013122559,0.619923949241638,1.21314382553101,0.0,42.9639701843262,2.00633978843689,0.0860730707645416,0.0515406094491482,0.00443347822874784,38.8159103393555,1094.06005859375,1.20643925666809,0.0,42.4468231201172,2.67215824127197,0.0,0.56406170129776,-0.175160065293312,0.0,8.39273357391357,0.497890949249268,1.0,5.78566741943359,0.207630321383476
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,3.00305604934692,0.0,4.9417290687561,0.539568066596985,6.37222766876221,0.25,408.0,12.8046846389771,0.82417219877243,61.689998626709,0.466754287481308,33.9857559204102,0.0397772379219532,0.906366407871246,0.0,2.74128437042236,0.0,-0.269379913806915,26.4442329406738,0.787036657333374,0.894934296607971,0.0,39.0816497802734,1.67415964603424,0.21894645690918,0.075598880648613,-0.349236398935318,40.0517578125,541.070007324219,1.02911341190338,0.0,39.5063323974609,1.59969234466553,1.0,0.438368439674377,0.270592927932739,0.0,8.0222225189209,0.235702261328697,1.0,5.0,0.317625373601913
+InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,1.77000296115875,0.0,0.0,1.55484712123871,1.5,0.0,196.0,0.94494080543518,1.01815342903137,,0.328258574008942,23.9276924133301,0.0,1.47036910057068,3.76471042633057,2.72152900695801,0.0,-0.335463553667068,21.0014228820801,0.683838307857513,1.46226322650909,1.0,29.411584854126,1.92604613304138,0.381152480840683,0.0452491343021393,-0.371913105249405,24.499979019165,1281.06005859375,1.23251724243164,0.0,28.7498378753662,2.17303252220154,0.0,0.858242869377136,0.259397923946381,0.0,6.07438039779663,0.0,0.0,5.26446294784546,0.144337564706802
+InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,3.47563576698303,0.16666667163372,2.31898379325867,0.65088826417923,6.67872285842896,0.200000002980232,244.0,8.05601978302002,1.35819792747498,55.8400001525879,0.675135433673859,23.4578647613525,0.153112486004829,2.019127368927,8.9466781616211,3.14649605751038,1.09204828739166,-0.401711314916611,22.4911079406738,0.737547099590302,2.47780919075012,0.0,30.4872283935547,2.18896913528442,-0.046521820127964,0.0588708110153675,0.33311465382576,36.760066986084,1301.05004882812,1.27129185199738,0.0,38.1515693664551,1.35748136043549,2.0,0.611510455608368,-0.333760142326355,0.0,8.44444465637207,0.472972095012665,0.0,4.4963264465332,0.175366476178169
+InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,1.53058302402496,0.0,4.32963848114014,0.44160071015358,1.19055080413818,0.0,238.0,6.45510816574097,0.40736648440361,57.4199981689453,0.436180055141449,18.6289024353027,0.0,0.394677221775055,1.81985867023468,1.65579080581665,0.5,-0.383918553590775,18.1595726013184,0.892804086208344,0.419073104858398,0.0,23.237943649292,0.96049278974533,0.294630765914917,0.0237628296017647,-0.179339334368706,20.6575717926025,721.049987792969,0.639119148254395,0.0,18.3806686401367,1.10517168045044,0.0,0.280723690986633,0.0879173949360847,0.0,7.34999990463257,0.0,1.0,5.77777767181396,0.117851130664349
+InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,4.54256200790405,0.5,1.65096366405487,1.76937770843506,1.65096366405487,0.0,248.0,5.85380077362061,2.02742528915405,57.3699989318848,0.471000880002975,34.0465621948242,0.288575828075409,2.00426173210144,3.71132397651672,3.19294619560242,1.0,-0.453077703714371,30.0952663421631,0.782312333583832,2.23486733436584,0.0,40.2879829406738,1.76651644706726,0.407260537147522,0.0491262935101986,-0.195565566420555,40.314338684082,1063.06005859375,1.22604632377625,1.0,37.6660423278809,2.83950853347778,1.0,0.592036783695221,-0.0654670000076294,0.0,5.96982145309448,0.550863802433014,0.0,4.26666688919067,0.150174587965012
+InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,3.41798567771912,0.0,25.4285526275635,0.928746819496155,0.685006737709045,0.0,456.0,12.8416290283203,1.75826609134674,,0.294212251901627,33.1527061462402,0.100592233240604,2.29368257522583,0.0,4.73718118667603,0.0,-0.133300393819809,29.308837890625,0.801717162132263,2.4710488319397,0.0,40.4543762207031,3.21455359458923,-0.0021117920987308,0.0869406387209892,-0.0507647804915905,39.2329559326172,1657.05004882812,2.22136640548706,0.0,36.9735794067383,1.45105040073395,0.0,1.28171324729919,0.0489035360515118,0.144337564706802,9.08734703063965,0.216506347060204,0.0,5.01925945281982,0.244320973753929
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,4.80073833465576,0.200000002980232,4.55375957489014,0.733419120311737,5.04042720794678,0.5,535.0,12.6744508743286,1.11066746711731,,0.851589143276215,39.6767501831055,0.0871115773916245,1.081822514534,1.61683428287506,3.10441184043884,0.81649661064148,-0.439231991767883,31.0220146179199,0.822894155979156,1.20987808704376,0.0,50.8040962219238,1.81282818317413,-0.0518971160054207,0.0607335232198238,0.075936384499073,50.5209350585938,744.090026855469,1.19936168193817,0.0,41.1273612976074,2.8900158405304,1.0,0.543087422847748,-0.0255056992173195,0.0,8.58950614929199,0.786566078662872,1.0,6.04640102386475,0.268025726079941
+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%29,1.94286894798279,0.0,2.14426136016846,0.472573101520538,2.40685200691223,0.0,155.0,7.57937431335449,0.960093557834625,32.5900001525879,0.186987280845642,29.559965133667,0.107142858207226,0.797893106937408,0.934275984764099,2.21659779548645,0.0,-0.0831747055053711,17.5679378509521,0.821322619915009,0.88656210899353,,26.1910629272461,1.07499957084656,-0.00109663745388389,0.0653127580881119,-0.022501839324832,32.6824417114258,328.040008544922,0.706988573074341,,18.1761169433594,0.964203774929047,,0.341370403766632,0.0105084888637066,0.0,5.02422142028809,0.16666667163372,,3.32409977912903,0.184195280075073
+InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,4.7967700958252,0.57235711812973,8.61584568023682,0.684409618377686,5.81609010696411,0.0,668.0,15.8731393814087,1.31620895862579,69.4800033569336,0.818706035614014,37.3239860534668,0.127899244427681,1.49905526638031,4.21094274520874,3.86300849914551,0.825481832027435,-0.407630890607834,34.8451194763184,0.851673781871796,1.612144947052,0.0,50.6835289001465,2.43346571922302,-0.061580378562212,0.0613085217773914,0.0359046123921871,52.4173965454102,1589.08996582031,1.55989801883698,0.0,53.022144317627,2.58726644515991,1.0,0.764832019805908,0.20310840010643,0.0,12.1427717208862,0.770685791969299,0.0,7.57119989395142,0.196817278862
+InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,1.81854486465454,0.0,2.02732348442078,0.433186739683151,3.53277564048767,0.0,207.0,5.19102096557617,0.963741898536682,,0.266136974096298,16.8544330596924,0.098470412194729,1.29813599586487,3.28384494781494,2.90400981903076,0.0,-0.200005933642387,16.3292026519775,0.843063175678253,1.38711190223694,0.0,21.6302623748779,1.98200595378876,0.186295419931412,0.0625831782817841,-0.198853492736816,22.3257579803467,1234.0400390625,1.24642074108124,0.0,20.9344120025635,0.811611413955688,0.0,0.787663698196411,0.0895030573010445,0.0,6.55401659011841,0.19245009124279,1.0,3.81096410751343,0.189678534865379
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,2.87132024765015,1.44224953651428,1.89464569091797,4.38178062438965,0.0,0.0,282.0,0.0,6.58407163619995,171.320007324219,0.595385253429413,57.9097175598145,0.0,11.3550128936768,0.0,13.5658483505249,0.0,-0.470932185649872,55.9487342834473,0.808009207248688,11.9540205001831,2.0,74.1847991943359,13.7110996246338,0.397346585988998,0.0,-0.366467952728271,61.4398422241211,1258.09997558594,11.2262506484985,2.0,67.8181686401367,1.85355341434479,0.0,12.0262660980225,0.186016753315926,0.0,9.83364868164062,0.0,0.0,8.0,0.0
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,3.04986238479614,0.0,0.0,1.22461128234863,3.20884418487549,0.0,193.0,2.17637634277344,2.4761700630188,45.6100006103516,0.303102254867554,46.4004707336426,0.444055199623108,3.21433639526367,6.10283517837524,3.87249732017517,0.0,-0.192894443869591,25.0254306793213,0.775565028190613,2.6402428150177,1.0,43.0775604248047,2.69311714172363,0.101045526564121,0.0,-0.0436875633895397,53.3813018798828,721.059997558594,1.10713028907776,0.0,44.2185325622559,1.58251559734344,1.0,0.616293370723724,-0.0335948430001736,0.0,7.34999990463257,0.536491930484772,0.0,5.77777767181396,0.0
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,2.88035488128662,0.0,6.70422315597534,0.571664392948151,5.29643678665161,0.0,372.0,12.4174356460571,1.19823515415192,,0.205220639705658,36.8654594421387,0.123358629643917,1.44020092487335,0.0,3.36758232116699,0.0,-0.0579583048820496,27.2881927490234,0.803559899330139,1.44028222560883,0.0,39.8564071655273,2.1705105304718,-0.0761639997363091,0.100771859288216,-0.050009161233902,45.4246215820312,520.059997558594,1.30794787406921,0.0,42.3315277099609,1.07690334320068,0.0,0.587034225463867,0.0303353201597929,0.0,6.84000015258789,0.328532844781876,0.0,3.44250011444092,0.359116762876511
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,5.45274448394775,0.0,0.5,1.35506510734558,6.35979080200195,3.1143274307251,275.0,5.60793161392212,2.14605331420898,140.059997558594,0.37146258354187,35.2145195007324,0.310302168130875,2.999183177948,7.77664518356323,3.63772749900818,0.0,-0.0953986644744873,34.9408378601074,0.879561185836792,3.39197254180908,0.0,45.5904998779297,2.70903849601746,-0.0313447676599026,0.0460156425833702,0.0448005571961403,48.3741340637207,1175.10998535156,1.62452936172485,0.0,58.9513359069824,3.33808398246765,6.0,0.939735293388367,-0.0466497465968132,0.0,7.92000007629395,1.05515933036804,0.0,4.9886622428894,0.124002821743488
+InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,3.77821469306946,0.200000002980232,13.4274263381958,1.76344215869904,5.31624794006348,0.0,644.0,16.5227203369141,2.27008318901062,35.5299987792969,0.444388508796692,43.7489128112793,0.193447262048721,2.46572494506836,3.33362126350403,4.81392240524292,0.534522473812103,-0.260513782501221,33.5639343261719,0.567440748214722,2.89146399497986,,51.7153396606445,3.14340925216675,0.089429996907711,0.644676744937897,-0.0248885825276375,41.5564880371094,1654.05004882812,2.2006471157074,,44.7920532226562,2.38108277320862,,1.0022120475769,-0.0457441247999668,0.496193736791611,9.0,0.282117545604706,0.0,5.51770114898682,1.37706232070923
+InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,5.18705177307129,0.0,9.97135829925537,2.06355404853821,0.333333343267441,0.0,376.0,6.61037969589233,3.23851037025452,,0.268169939517975,30.5671863555908,0.849341630935669,3.0693359375,0.948683321475983,4.57131814956665,0.0,-0.138427585363388,25.4747428894043,0.753670692443848,3.17492485046387,0.0,38.2844696044922,2.66143131256104,-0.0216099880635738,0.0709031298756599,0.0330466330051422,35.4500503540039,1884.05004882812,1.82313895225525,0.0,28.3326835632324,2.67547678947449,0.0,1.1090407371521,-0.00495807779952884,0.144337564706802,7.05078125,1.43566012382507,1.0,4.73338222503662,0.193289935588837
+InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,3.19980955123901,0.5,7.40685415267944,0.781547605991364,1.65096366405487,0.0,286.0,8.03965854644775,1.46335124969482,,0.556942045688629,37.0544090270996,0.100940354168415,2.32610321044922,0.0,3.77241659164429,0.0,-0.32766792178154,27.4227561950684,0.487597167491913,2.4907500743866,0.0,41.9586868286133,2.91507625579834,-0.036921925842762,0.136699184775352,0.112313844263554,39.6925430297852,954.070007324219,1.63957619667053,0.0,52.5285339355469,1.45614206790924,0.0,1.09604012966156,-0.0099572381004691,0.269337564706802,5.78000020980835,0.260110020637512,0.0,2.88000011444092,0.415894269943237
+InChI%3D1S%2FC18H16N2O8S2.2Na%2Fc1-10-7-14%2816%2828-2%299-17%2810%2930%2825%2C26%2927%2919-20-18-13-5-4-12%2829%2822%2C23%2924%298-11%2813%293-6-15%2818%2921%3B%3B%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2,6.81163883209229,0.0,5.10164070129395,0.959954500198364,9.98697566986084,2.97264456748962,-424509504.0,18.3914585113525,1.97521138191223,181.850006103516,0.851128816604614,56.4988059997559,0.187585175037384,2.38555765151978,3.7789294719696,4.89105367660522,0.951699912548065,-0.415900856256485,52.3666000366211,0.8843874335289,2.66898036003113,0.0,64.6439895629883,3.23304295539856,-0.0340497530996799,0.146474793553352,0.0627593323588371,68.2649993896484,1124.14001464844,2.14196872711182,0.0,64.4783782958984,4.23780965805054,5.0,1.27649462223053,-0.0257586054503918,0.0,11.6201581954956,1.17305469512939,0.0,7.01424360275269,0.456724375486374
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,3.5762243270874,1.5,1.65096366405487,1.22706735134125,1.65096366405487,0.5,233.0,5.85380077362061,2.21410799026489,103.730003356934,0.470208436250687,33.0105018615723,0.0480260848999023,2.25105738639832,2.36193585395813,4.47626686096191,0.825481832027435,-0.380379468202591,32.4600944519043,0.866260826587677,1.68820190429688,0.0,41.1643333435059,2.09586048126221,0.348315328359604,0.0446354746818542,-0.233015611767769,37.6506958007812,569.080017089844,1.16360104084015,1.0,31.6485385894775,1.83601915836334,2.0,0.720294833183289,-0.00694260140880942,0.0,6.25,0.232307806611061,0.0,4.0,0.155437618494034
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,1.4800351858139,0.0,7.47801208496094,0.332189947366714,0.5,0.0,166.0,5.72054958343506,0.930532336235046,45.6100006103516,0.206883445382118,21.2622108459473,0.0912870913743973,1.62101149559021,1.17348229885101,3.62861251831055,0.0,-0.173496082425117,18.1702175140381,0.787467896938324,1.89332687854767,1.0,24.3916702270508,2.82641243934631,0.13592617213726,0.0456435456871986,-0.0589711889624596,22.8344020843506,1043.03002929688,1.89902973175049,0.0,23.670093536377,0.538451671600342,1.0,0.932142496109009,-0.0123607590794563,0.0,6.47750854492188,0.164266422390938,0.0,3.59183669090271,0.0589255653321743
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,1.4578629732132,0.0,0.0,9.0,0.0,0.0,0.0,0.129209727048874,62.6835975646973,0.0,0.0,0.0,0.0,0.0,-0.09635528922081,12.5561504364014,0.57229346036911,0.0,0.0,47.9866561889648,0.0,0.031750425696373,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,0.0
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,2.21394371986389,0.0,2.38110160827637,1.90415191650391,0.5,0.0,89.0,3.30192732810974,1.43480038642883,,0.240633562207222,42.2110023498535,0.248977497220039,1.4123170375824,0.0,1.79692077636719,0.0,-0.139710411429405,19.1393203735352,0.622553586959839,1.61534452438354,0.0,49.8860397338867,1.04569065570831,-0.0379353202879429,0.035155788064003,0.115531235933304,30.2516899108887,86.0500030517578,0.757674813270569,0.0,24.613899230957,1.7990380525589,0.0,0.24280709028244,-0.0812270641326904,0.0,3.1640625,0.433012694120407,0.0,2.5,0.125
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,3.20057320594788,0.16666667163372,0.0,1.16998076438904,1.17598414421082,0.16666667163372,416.0,0.0,1.66264796257019,159.699996948242,0.605052053928375,43.9210891723633,0.0912870913743973,1.13448333740234,5.14380168914795,3.97332954406738,1.15470051765442,-0.452640533447266,34.3384819030762,0.823184490203857,0.998708009719849,3.0,44.6973533630371,1.43757474422455,0.20611684024334,0.0,-0.0712106227874756,46.1549682617188,1024.10998535156,0.721085786819458,0.0,33.7734718322754,1.52015936374664,2.0,0.427973181009293,0.17953260242939,0.0,11.5520000457764,0.333333343267441,0.0,9.58579921722412,0.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,1.5687084197998,0.0,3.96540641784668,0.17838516831398,2.38110160827637,0.25,99.0,5.55315780639648,0.367900490760803,46.5299987792969,0.340864390134811,13.3234071731567,0.0306620299816132,0.404318660497665,1.04004192352295,1.30935895442963,0.70710676908493,-0.202411592006683,12.3283681869507,0.826429426670074,0.365237325429916,0.0,16.1028366088867,0.756208419799805,0.106573946774006,0.0263114888221025,-0.161003842949867,16.6567363739014,251.029998779297,0.424472123384476,0.0,13.2093982696533,0.607487261295319,1.0,0.131597489118576,0.117230847477913,0.0,4.13265323638916,0.19245009124279,1.0,2.21453285217285,0.131445854902267
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.841697573661804,0.0,0.0,9.0,0.0,0.0,0.0,0.146240457892418,27.1382598876953,0.0,0.0,0.0,0.0,0.0,-0.109680347144604,8.85521221160889,0.65023946762085,0.0,0.0,26.1382598876953,0.0,0.0365601144731045,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,0.0
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,3.43296551704407,0.0,3.12415194511414,0.870458662509918,2.60639142990112,0.5,306.0,7.8993673324585,1.23224484920502,106.349998474121,0.347420930862427,28.1166439056396,0.0830857455730438,1.48014712333679,2.90183520317078,3.15368890762329,0.0,-0.224305689334869,29.893159866333,0.589676976203918,1.45091581344604,0.0,38.7982025146484,2.12812280654907,0.152023047208786,0.0762082859873772,-0.183246836066246,37.8885307312012,814.070007324219,1.27753162384033,0.0,34.2134399414062,2.26496386528015,2.0,0.815415441989899,0.144401669502258,0.0,6.18549346923828,0.348461717367172,0.0,4.23140478134155,0.309195280075073
+InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,5.19197750091553,0.0,0.0,1.16746771335602,15.1628198623657,0.16666667163372,315.0,4.05879878997803,1.84358870983124,,0.857136726379395,46.6746520996094,0.169986292719841,2.78801798820496,8.76601886749268,4.34520292282104,0.0,-0.430049121379852,35.5846214294434,0.974239230155945,3.97697925567627,2.0,55.6983947753906,3.13783168792725,-0.0663617625832558,0.03891396895051,0.26993465423584,59.3024444580078,1081.09997558594,2.4225537776947,0.0,78.2380828857422,3.19125032424927,2.0,1.64914071559906,-0.124661579728127,0.0,9.27392292022705,0.822137475013733,0.0,5.48960304260254,0.133322894573212
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,3.64273452758789,0.0,0.0,1.30930733680725,9.1254653930664,0.0,102.0,0.0,4.48108768463135,0.0,0.298728197813034,58.2765197753906,0.857142865657806,6.42127370834351,0.0,5.8567099571228,0.0,3.46944695195361e-18,23.7104244232178,0.530963182449341,9.34938430786133,0.0,41.4208488464355,3.38137316703796,-0.149364098906517,0.251976311206818,-0.0746820494532585,90.6973724365234,192.059997558594,1.95223665237427,0.0,69.986946105957,1.15470051765442,0.0,0.998824298381805,-3.46944695195361e-18,0.0,3.3950617313385,0.666666686534882,0.0,1.5625,0.222222223877907
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,3.59075164794922,0.0,8.24514579772949,0.988576531410217,6.71446418762207,0.25,478.0,14.9977378845215,2.31317949295044,,0.37355563044548,39.1094207763672,0.241781085729599,3.3968391418457,2.43554353713989,6.12692928314209,0.0,-0.308638036251068,31.7864189147949,0.705205738544464,3.8081693649292,1.0,49.5980377197266,4.58054256439209,0.294597148895264,0.375352025032043,-0.258606433868408,48.5722770690918,1610.06005859375,3.05255317687988,0.0,46.444953918457,1.5705144405365,1.0,1.60999727249146,0.110896676778793,0.078567422926426,7.92000007629395,0.367893666028976,1.0,4.15879011154175,0.63140082359314
+InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,1.40924251079559,0.0,0.16666667163372,0.150623053312302,1.65096366405487,0.25,174.0,2.2941734790802,0.224165916442871,110.559997558594,0.561537504196167,17.7633590698242,0.0111803403124213,0.223265647888184,1.38959658145905,1.00571620464325,0.40824830532074,-0.271026283502579,15.5468530654907,0.754280507564545,0.162394344806671,0.0,18.6816806793213,0.526973247528076,0.0140708051621914,0.0,-0.213020637631416,19.9307346343994,347.070007324219,0.200148522853851,0.0,21.285530090332,0.6910440325737,0.0,0.0807488411664963,0.333767771720886,0.0,8.31999969482422,0.117851130664349,2.0,6.1875,0.0
+InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,3.72806739807129,0.0,8.69190216064453,1.06573784351349,1.53261888027191,0.100000001490116,262.0,12.3619976043701,1.93594992160797,40.4599990844727,0.112190566956997,18.5489387512207,0.333333343267441,2.15356278419495,2.52982211112976,3.17798519134521,0.0,-0.0363869480788708,18.6641845703125,0.53996217250824,2.17992687225342,0.0,27.3283672332764,1.92286026477814,-0.0228597111999989,0.0526229776442051,0.000379105564206839,27.3283672332764,884.02001953125,1.19927704334259,0.0,20.6641845703125,1.77670896053314,0.0,0.683928191661835,0.0169616639614105,0.0,5.32544374465942,0.622008442878723,2.0,3.0625,0.25
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,1.51184463500977,0.0,0.0,0.791864573955536,3.39504766464233,0.0,181.0,0.0,0.606863439083099,88.1999969482422,0.357147037982941,24.5126934051514,0.0,0.84347414970398,5.71476173400879,1.75650143623352,0.0,-0.330898225307465,18.6135902404785,0.99538516998291,0.767728567123413,0.0,28.0692024230957,1.32265496253967,0.350153028964996,0.0365953594446182,-0.387172669172287,22.7315120697021,879.059997558594,0.715730845928192,0.0,27.7362632751465,1.51341998577118,0.0,0.528456151485443,0.27184471487999,0.0,5.91499996185303,0.0,0.0,5.03999996185303,0.164266422390938
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,4.28947687149048,0.200000002980232,12.9015808105469,2.54304909706116,7.59643507003784,0.0,680.0,18.8104515075684,2.83225297927856,59.3199996948242,0.536445260047913,117.199577331543,0.213089123368263,3.18116474151611,3.7276782989502,5.32317113876343,0.534522473812103,-0.258158951997757,43.1319961547852,0.754033982753754,4.53275346755981,0.0,98.1608352661133,3.59800577163696,-0.00556599581614137,0.958907663822174,0.081038810312748,54.6780128479004,1645.06005859375,2.79886937141418,0.0,67.4264526367188,2.51029205322266,1.0,1.34226477146149,-0.149652361869812,0.496193736791611,9.87128162384033,0.365450888872147,0.0,5.79561042785645,1.35620033740997
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,4.8773980140686,0.0,3.58146524429321,0.641170024871826,6.08364343643188,1.44224953651428,322.0,7.89949941635132,1.29876804351807,97.5400009155273,0.491315126419067,33.0439605712891,0.14286008477211,1.8911052942276,1.8851683139801,3.28121733665466,0.0,-0.188489630818367,28.9563312530518,0.838267922401428,2.38339185714722,0.0,45.7906455993652,2.40479063987732,0.0322883389890194,0.0436439104378223,-0.0117731476202607,50.0554466247559,1129.10998535156,1.59360158443451,0.0,63.384033203125,2.86796498298645,4.0,0.937587320804596,0.0456072092056274,0.0,9.08734703063965,0.87089216709137,0.0,5.25,0.146608799695969
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,4.3177433013916,0.5,4.28426074981689,2.5055718421936,4.24264049530029,0.25,283.0,8.50282955169678,4.90544033050537,,0.626493692398071,40.3637847900391,0.079460509121418,4.91610479354858,1.23442685604095,8.28730201721191,0.666666686534882,-0.464217036962509,40.1371078491211,0.806312084197998,3.25735235214233,1.0,55.0812911987305,4.34345674514771,0.44041919708252,0.149904772639275,-0.508147478103638,49.0133743286133,682.080017089844,2.91153860092163,1.0,40.2656517028809,1.71992516517639,2.0,2.15002489089966,0.384630620479584,0.0641500279307365,6.18549346923828,0.36982524394989,0.0,3.02958583831787,0.624990701675415
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.81649661064148,0.0,3.30192732810974,0.17076064646244,0.333333343267441,0.0,58.0,5.65685415267944,0.197177410125732,46.25,0.0707517489790916,9.13445663452148,0.0,0.155508920550346,0.0,0.893088161945343,0.0,-0.0212392676621675,8.49827766418457,0.683557331562042,0.163530826568604,0.0,10.9965543746948,0.474321842193604,-0.00484593026340008,0.0284601077437401,-0.00194008101243526,7.99655437469482,169.020004272461,0.308288514614105,0.0,2.49827718734741,0.577350258827209,0.0,0.0569202154874802,-0.026567917317152,0.0,2.51999998092651,0.0,1.0,1.79999995231628,0.16666667163372
+InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,2.61252236366272,0.0,2.9685697555542,0.646127700805664,4.42733764648438,0.200000002980232,246.0,8.82600879669189,1.37785613536835,,0.512093722820282,33.5239028930664,0.135417431592941,2.3014349937439,0.90000730752945,3.47922301292419,0.63245552778244,-0.327829599380493,25.1182308197021,0.70807957649231,2.72827172279358,1.0,39.7356758117676,2.80981612205505,0.0792026743292809,0.294904977083206,0.179964393377304,39.1227722167969,512.059997558594,1.77165150642395,0.0,42.0643920898438,1.17394018173218,2.0,1.07084047794342,-0.339133769273758,0.078567422926426,5.76000022888184,0.275708943605423,0.0,2.87970614433289,0.564138054847717
+InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,3.23993349075317,0.16666667163372,4.15956974029541,0.567105054855347,4.25141477584839,0.200000002980232,256.0,9.96413612365723,1.17084240913391,,0.697533071041107,23.8178520202637,0.120946258306503,1.79791593551636,4.62200880050659,3.13614439964294,1.09204828739166,-0.454382598400116,24.0172805786133,0.720990002155304,2.12799715995789,0.0,33.7606239318848,2.27128291130066,-0.00527224410325289,0.0876165553927422,0.303887844085693,36.3140907287598,1141.06005859375,1.29280471801758,0.0,38.8714981079102,1.30111408233643,2.0,0.69880086183548,-0.180739358067513,0.117851130664349,7.31985712051392,0.414325267076492,0.0,3.62130188941956,0.321975260972977
+InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,4.62356662750244,0.0,6.93297576904297,1.19112622737885,4.83240985870361,0.142857149243355,306.0,8.69058513641357,2.42541885375977,52.8199996948242,0.254031389951706,36.3344345092773,0.249260321259499,2.76627659797668,1.13216090202332,4.62678146362305,0.0,-0.0880661234259605,24.9000301361084,0.804376721382141,2.79258990287781,0.0,38.8552474975586,2.782062292099,-0.0435420349240303,0.198461979627609,-0.00631338218227029,54.7174377441406,1027.05004882812,1.86355423927307,0.0,35.388484954834,1.79397916793823,0.0,0.898856818675995,-0.0152223883196712,0.0,6.18549346923828,0.734156131744385,2.0,3.36596059799194,0.345369756221771
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,1.47827804088593,0.0,1.65096366405487,0.363210737705231,1.65096366405487,0.0,67.0,5.85380077362061,0.69114488363266,20.2299995422363,0.0577729977667332,9.77446937561035,0.0833333358168602,0.549603521823883,3.14734530448914,1.49049186706543,0.0,-0.0197718162089586,9.33209228515625,0.680061638355255,0.577073276042938,0.0,12.6641836166382,0.725598752498627,-0.0144942896440625,0.0588708110153675,0.00738464342430234,10.6641836166382,289.010009765625,0.430706411600113,0.0,4.66418409347534,0.760079681873322,0.0,0.136375516653061,0.00387056428007782,0.0,2.72222232818604,0.16666667163372,1.0,1.70414197444916,0.20412415266037
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,1.25592231750488,1.19055080413818,0.0,0.414266437292099,2.38110160827637,0.0,114.0,2.30940103530884,0.464261829853058,44.7599983215332,0.582213878631592,15.0978765487671,0.0,0.732688903808594,4.44007921218872,1.58915197849274,0.825481832027435,-0.398548871278763,14.3246440887451,0.728322267532349,0.645101487636566,0.0,20.9801425933838,1.2160941362381,0.249255999922752,0.0546201802790165,-0.252439826726913,14.9925518035889,544.039978027344,0.584344267845154,0.0,15.2093982696533,1.18972265720367,1.0,0.368961304426193,0.194190248847008,0.0,4.296875,0.0,0.0,3.515625,0.184195280075073
+InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,1.99129748344421,0.0,3.30192732810974,0.547590792179108,0.965489387512207,0.0,189.0,6.29469060897827,0.777153849601746,41.5699996948242,0.343046694993973,59.5270042419434,0.0186339002102613,0.640596330165863,1.3811993598938,2.18402051925659,0.333333343267441,-0.201913923025131,21.5350666046143,0.788285791873932,0.700585782527924,0.0,31.9350109100342,1.08266484737396,-0.0171118266880512,0.0684433579444885,0.130103036761284,30.9622116088867,443.049987792969,0.794103801250458,0.0,19.6457843780518,0.964203774929047,1.0,0.357253581285477,-0.0985023230314255,0.0,5.77777767181396,0.16666667163372,0.0,3.96000003814697,0.142258897423744
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,2.49744319915771,0.0,6.71303987503052,0.488216191530228,5.5365195274353,0.0,226.0,16.7830562591553,0.835825800895691,,0.107339143753052,17.079963684082,0.0430331490933895,1.06333565711975,0.0,2.660893201828,0.0,-0.0393045656383038,18.6647415161133,0.991508066654205,1.33825814723969,0.0,27.3294811248779,1.85645461082458,-0.0116993337869644,0.114339932799339,-0.0403198376297951,26.4956665039062,601.030029296875,1.37801265716553,0.0,19.3847179412842,1.24401688575745,0.0,0.744451701641083,0.0541238822042942,0.0,4.34911251068115,0.16666667163372,0.0,2.20415234565735,0.485667705535889
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,1.20710682868958,0.0,6.08364343643188,1.70710682868958,0.0,0.0,52.0,0.0,1.70710682868958,,0.113983675837517,8.35998821258545,0.0,2.06066012382507,0.0,2.91421365737915,0.0,-0.0817670300602913,8.66474056243896,0.494674324989319,1.70710682868958,0.0,11.3323707580566,2.06066012382507,0.0183147843927145,0.25,0.00603675283491611,7.16618537902832,520.010009765625,1.45710682868958,0.0,2.0,1.20710682868958,0.0,0.5,0.000423653342295438,0.0,2.08264470100403,0.0,0.0,1.79999995231628,0.176776692271233
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,1.33333337306976,0.0,0.0,0.857142865657806,1.0,0.0,24.0,0.0,1.94381725788116,0.0,0.20918470621109,36.8510131835938,0.551020383834839,0.0,0.0,1.71428573131561,0.0,-0.0697282329201698,12.8069496154785,0.564376294612885,0.0,0.0,29.2324562072754,0.0,-0.104592353105545,0.0,0.0697282329201698,34.8510131835938,19.0400009155273,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,2.22222232818604,0.333333343267441,0.0,3.0,0.0
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,4.28947687149048,0.200000002980232,12.9015808105469,1.80074167251587,7.59643507003784,0.0,680.0,18.8104515075684,2.40368151664734,59.3199996948242,0.558789670467377,46.1089019775391,0.213089123368263,2.63956999778748,3.7276782989502,5.04648208618164,0.534522473812103,-0.271676242351532,35.7301216125488,0.751866400241852,3.07159948348999,0.0,55.2136192321777,3.29991459846497,-0.000114276852400508,0.635506510734558,0.0854881331324577,47.2761383056641,1645.06005859375,2.28256034851074,0.0,52.6226997375488,2.51029205322266,1.0,1.07736527919769,-0.148586750030518,0.496193736791611,9.87128162384033,0.365450888872147,0.0,5.79561042785645,1.35620033740997
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,3.81979632377625,0.0,4.35397911071777,1.84972977638245,2.10257887840271,0.0,305.0,8.45763683319092,1.87243902683258,60.1699981689453,0.418490797281265,30.3416557312012,0.258731633424759,1.86849462985992,3.04879641532898,3.476322889328,0.333333343267441,-0.232851639389992,25.1389274597168,0.803851842880249,2.107017993927,0.0,37.5021171569824,2.07447123527527,-0.0349109284579754,0.0746473297476768,0.091221734881401,35.7742614746094,1469.06005859375,1.34212267398834,0.0,32.7127952575684,2.32824087142944,0.0,0.743900299072266,-0.0585300773382187,0.144337564706802,6.84000015258789,0.636082768440247,1.0,4.4963264465332,0.249296993017197
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.98559856414795,0.0,0.0,0.314686119556427,0.333333343267441,0.0,96.0,0.0,0.444746911525726,79.4800033569336,0.279083609580994,18.3966674804688,0.0,0.195091232657433,2.21041893959045,1.40790450572968,0.5,-0.215917870402336,14.0557765960693,0.92638772726059,0.135339453816414,1.0,16.3291130065918,0.294998288154602,0.0902719870209694,0.0,0.0347242802381516,13.6323146820068,271.049987792969,0.167138949036598,0.0,8.66633987426758,0.577350258827209,0.0,0.0954124182462692,-0.0830821320414543,0.0,5.76000022888184,0.0,1.0,5.53086423873901,0.0
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,3.80316400527954,0.5,4.11402320861816,2.45992827415466,2.38110160827637,0.0,306.0,6.5518536567688,4.74324178695679,130.029998779297,0.504751443862915,40.3092918395996,0.0501469224691391,4.57761096954346,0.863054394721985,8.13727188110352,0.333333343267441,-0.357576221227646,40.5249900817871,0.93858164548874,2.79526042938232,,54.220458984375,4.12775993347168,0.293909937143326,0.0595027692615986,-0.354140281677246,48.3471717834473,814.090026855469,2.71691417694092,,37.1948661804199,1.58864283561707,1.0,1.82020795345306,0.258502542972565,0.0,6.63520431518555,0.242833852767944,0.0,3.55555558204651,0.280444771051407
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,1.44837236404419,0.0,0.94494080543518,1.04010343551636,0.908560276031494,0.0,142.0,3.91332173347473,0.913992822170258,45.6100006103516,0.208113744854927,21.2622108459473,0.0559016987681389,1.32603025436401,4.93842363357544,2.49090623855591,0.0,-0.177168428897858,17.1702175140381,0.759527564048767,1.81865477561951,1.0,23.2254848480225,1.89851129055023,0.144861578941345,0.0,-0.0708579793572426,20.1667728424072,1114.03002929688,1.3264023065567,0.0,21.5020313262939,1.21886551380157,1.0,0.772484064102173,-0.00427625421434641,0.0,7.3125,0.117851130664349,0.0,7.03999996185303,0.0
+InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,5.07971811294556,0.0,1.02598559856415,1.09606504440308,15.1628198623657,0.0,346.0,7.61990022659302,1.70890617370605,,0.971291303634644,41.9068870544434,0.152135610580444,2.67664432525635,6.76752805709839,4.59855556488037,0.5,-0.551568448543549,34.9095115661621,0.880534887313843,3.63026452064514,1.0,56.8059005737305,3.59945678710938,-0.0241425950080156,0.107379287481308,0.236136689782143,55.9631538391113,1286.09997558594,2.37747883796692,0.0,73.9738082885742,3.12221479415894,1.0,1.67750775814056,-0.121181078255177,0.144337564706802,9.0,0.799125611782074,0.0,5.09342575073242,0.229547947645187
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.40824830532074,0.0,1.5,0.0456435456871986,1.5,3.1143274307251,147.0,6.2402515411377,0.0456435456871986,102.419998168945,0.178043529391289,20.7267780303955,0.0,0.0,0.0,0.193349167704582,0.0,0.0247188322246075,18.8193511962891,0.493672311306,0.0,0.0,26.3130702972412,0.0,0.0253361593931913,0.0,-0.00217214855365455,25.9822158813477,114.089996337891,0.0,0.0,23.5636234283447,0.40824830532074,6.0,0.0,-0.204676657915115,0.0,5.36507940292358,0.0,0.0,3.5,0.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,2.12078189849854,1.5,0.0,0.553819298744202,0.0,0.0,94.0,1.0,0.504617691040039,54.5699996948242,0.62253075838089,35.1737976074219,0.0,0.386088639497757,0.400000005960464,1.21125984191895,1.5,-0.606948912143707,24.6407566070557,0.73873770236969,0.272350877523422,0.0,34.3316535949707,0.517270445823669,0.545852959156036,0.0,-0.253500878810883,22.4316387176514,179.070007324219,0.284269422292709,1.0,22.2203903198242,1.33502495288849,1.0,0.146458253264427,-0.153742998838425,0.0,4.79289960861206,0.0,0.0,4.44444465637207,0.0
+InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,6.66292095184326,0.0,18.7284889221191,1.96494150161743,2.6993362903595,0.0,923.0,20.1678562164307,1.99808990955353,,0.735583603382111,45.4522171020508,0.0714285746216774,1.90088188648224,1.35937869548798,5.05960083007812,0.0,-0.513915777206421,41.8478088378906,0.81115710735321,1.75991356372833,0.0,68.5800476074219,2.97998738288879,0.177283003926277,0.12972991168499,0.0135939018800855,59.6956214904785,2174.10009765625,2.0638587474823,0.0,48.4770889282227,5.04432916641235,0.0,1.10510015487671,-0.0489122979342937,0.0,12.69753074646,0.866025388240814,0.0,10.0017232894897,0.396553069353104
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,0.0,0.0,12.960000038147,0.0,0.0,12.0,0.0,0.0,,0.0,26.601655960083,0.0,0.0,0.0,38.8800010681152,0.0,0.0,39.9024810791016,0.898494958877563,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0400009155273,0.0,0.0,0.0,0.444444447755814,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.015625,0.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,2.38110160827637,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0772592276334763,20.4255065917969,0.0,0.0,0.0,0.534522473812103,0.0,-0.0332078598439693,7.90347480773926,0.919496953487396,0.0,0.0,6.90347480773926,0.303045749664307,0.0113530382514,0.0,-0.0365978591144085,5.90347480773926,44.0200004577637,0.0,0.0,8.71275329589844,0.0,0.0,0.0,0.0198230687528849,0.0,4.0,0.0,0.0,4.0,0.0
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,13.4904747009277,6.05961799621582,13.1667699813843,3.23596811294556,0.0,0.607379555702209,2548.0,45.442325592041,6.3322696685791,,2.11632251739502,75.2025527954102,0.592726051807404,9.326904296875,29.6177463531494,14.2921676635742,4.11645174026489,-1.07766318321228,78.3025741577148,0.8819180727005,11.4996032714844,0.0,121.437301635742,10.8400774002075,-0.0454118326306343,0.504789769649506,-0.134347945451736,143.1455078125,16417.150390625,7.5932936668396,0.0,151.914642333984,5.96148014068604,1.0,4.62508964538574,0.215791299939156,0.0833333358168602,21.9657135009766,1.60626041889191,3.0,11.4667711257935,1.31107461452484
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,3.47864675521851,0.0,0.5,0.440438449382782,3.53277564048767,3.1143274307251,158.0,5.11154460906982,0.878476858139038,102.419998168945,0.17491489648819,21.7267780303955,0.0984888970851898,0.983613908290863,2.0,1.94183719158173,0.0,0.0169459618628025,19.8193511962891,0.495629847049713,1.05387628078461,0.0,28.3130702972412,1.15422284603119,0.0294029656797647,0.0487841814756393,0.0129863806068897,30.3145866394043,201.089996337891,0.676073610782623,0.0,29.8919906616211,1.63128232955933,6.0,0.311330437660217,-0.214661285281181,0.0,5.55765581130981,0.595967054367065,0.0,3.25,0.151780605316162
+InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,2.50548505783081,0.0,4.64519691467285,1.03424668312073,6.38240623474121,0.25,412.0,13.5262975692749,1.66449368000031,81.0299987792969,0.404798656702042,30.8111476898193,0.0644884407520294,2.72431468963623,4.58241033554077,4.98520183563232,0.400000005960464,-0.0324551537632942,27.0554981231689,0.812572479248047,2.91651368141174,1.0,35.5004615783691,4.0403413772583,-0.121960677206516,0.0843168050050735,-0.177381709218025,35.9912605285645,2139.05004882812,2.33313965797424,0.0,42.7083549499512,1.24198162555695,2.0,1.68657195568085,0.0492611974477768,0.0,10.7142858505249,0.212690398097038,0.0,6.57439422607422,0.182469829916954
+InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,2.8051815032959,0.0833333358168602,7.21301317214966,1.58550930023193,1.57367265224457,0.0,486.0,7.7428503036499,1.66695773601532,35.5299987792969,0.437928080558777,24.3234062194824,0.0,1.53779053688049,5.29394674301147,3.64492082595825,0.40824830532074,-0.264170497655869,22.6604595184326,0.956989407539368,0.939179301261902,0.0,30.0991134643555,2.08273434638977,0.0441020168364048,0.0,0.0228212457150221,25.3283672332764,2563.03002929688,1.06205248832703,0.0,25.3246440887451,2.48138046264648,1.0,0.934358060359955,-0.031683687120676,0.0,11.5226335525513,0.0,0.0,13.1944446563721,0.0
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,1.99129748344421,0.0,3.30192732810974,0.541565895080566,0.965489387512207,0.0,157.0,6.29469060897827,0.673308968544006,32.3400001525879,0.261200189590454,22.2071990966797,0.0456435456871986,0.459647655487061,1.56827390193939,1.75364923477173,0.0,-0.227284252643585,16.1147556304932,0.756276845932007,0.55603301525116,0.0,22.7027645111084,0.89448881149292,0.191924899816513,0.0453859269618988,-0.0961920469999313,20.730676651001,420.040008544922,0.660433828830719,0.0,13.1144771575928,1.0618349313736,1.0,0.272253513336182,-0.00862500723451376,0.0,5.02422142028809,0.235702261328697,0.0,3.70370364189148,0.142258897423744
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.104592353105545,18.4255065917969,0.0,0.0,0.0,0.0,0.0,-0.0697282329201698,5.90347480773926,0.667447984218597,0.0,0.0,8.71275329589844,0.0,0.0174320582300425,0.0,0.0,0.0,10.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,4.22742748260498,1.5,0.908560276031494,0.804750144481659,5.08567523956299,0.0,260.0,8.04132747650146,1.72501111030579,54.5699996948242,0.666208922863007,58.5993041992188,0.171398758888245,1.88407516479492,1.71603500843048,3.59411907196045,1.5,-0.596909403800964,37.5442314147949,0.78622442483902,2.41619873046875,0.0,50.7096786499023,2.09565162658691,0.544003784656525,0.0812850072979927,-0.2851822078228,63.0693283081055,442.089996337891,1.43395364284515,1.0,62.7333717346191,1.93663287162781,1.0,0.720889091491699,-0.0866011530160904,0.0,7.13580226898193,0.330933094024658,0.0,4.23140478134155,0.198741674423218
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,1.73396909236908,0.0,2.38110160827637,0.344576835632324,2.38110160827637,0.0,63.0,4.58575630187988,0.616456806659698,20.2299995422363,0.0539319403469563,9.77446937561035,0.0645497217774391,0.658118009567261,3.30192732810974,1.43949389457703,0.0,-0.0224312208592892,9.33209228515625,0.742395997047424,0.579869508743286,0.0,12.6641836166382,0.805660843849182,0.00621890975162387,0.0588708110153675,-0.0118222991004586,12.3283681869507,289.010009765625,0.366929084062576,0.0,4.33209180831909,0.663854598999023,0.0,0.165854141116142,0.00106863863766193,0.0,2.72222232818604,0.272165536880493,1.0,1.4693877696991,0.20412415266037
+InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,4.85551023483276,0.16666667163372,0.333333343267441,2.20462489128113,6.86643552780151,0.0,350.0,6.50159645080566,2.1981954574585,,0.537991583347321,40.4688911437988,0.283064633607864,2.45004916191101,7.28521108627319,3.63718104362488,0.577350258827209,-0.350719213485718,29.422477722168,0.828353345394135,2.89425873756409,0.0,47.8993873596191,2.43437957763672,0.10136341303587,0.13613785803318,0.00276576145552099,51.720890045166,1387.06994628906,1.6330189704895,0.0,54.5051040649414,3.06455016136169,1.0,0.932654917240143,-0.052063200622797,0.096225045621395,6.85714292526245,0.798869490623474,0.0,4.30839014053345,0.529612004756927
+InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,7.09564399719238,0.0,0.721124768257141,1.31652355194092,8.22002506256104,0.0,455.0,7.67534255981445,2.51486754417419,,0.949873328208923,58.7799453735352,0.309225648641586,3.62379121780396,0.0,4.86111354827881,0.0,-0.364611893892288,41.481071472168,0.854901134967804,4.34251403808594,0.0,77.2592468261719,3.59393405914307,-0.0919504836201668,0.226470544934273,0.177783161401749,77.9726333618164,575.140014648438,2.21415400505066,0.0,86.0867233276367,4.2318811416626,1.0,1.25060284137726,-0.412363022565842,0.078567422926426,7.78799343109131,1.38933706283569,0.0,4.54321002960205,0.583555698394775
+InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,6.42000913619995,0.333333343267441,3.48490142822266,0.88196462392807,8.71950435638428,0.25,867.0,13.0609283447266,1.27839088439941,83.6399993896484,1.34256958961487,55.5469589233398,0.0984628722071648,1.45984244346619,0.0,3.57955932617188,0.428972601890564,-0.888852179050446,42.2633094787598,0.477200388908386,1.49765920639038,0.0,73.8060455322266,2.23681163787842,0.337180703878403,0.0780694037675858,-0.0583386234939098,73.2384414672852,772.150024414062,1.30607664585114,0.0,77.2206039428711,4.52864742279053,0.0,0.602151036262512,-0.213429600000381,0.0,11.6201581954956,0.846352696418762,2.0,8.62809944152832,0.339632898569107
+InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,0.577350258827209,0.0,25.3299427032471,0.144337564706802,0.0500000007450581,0.0,812.0,3.79973816871643,0.102062076330185,135.830001831055,0.274783402681351,27.5199165344238,0.0,0.0721687823534012,0.0,4.19156122207642,0.0,-0.218885973095894,25.6618518829346,0.84510213136673,0.0510310381650925,0.0,27.8246688842773,2.73532772064209,0.112157717347145,0.0,-0.0243804603815079,23.3294811248779,3625.07006835938,1.77255725860596,0.0,22.3294811248779,0.81649661064148,0.0,1.13911056518555,-0.0056712687946856,0.0,20.3136005401611,0.0,0.0,24.0,0.0
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.40824830532074,0.0,5.84190702438354,0.0707106813788414,0.0,0.0,53.0,2.44179677963257,0.100000001490116,,0.149716675281525,9.13445663452148,0.0,0.106066018342972,0.0,1.35281479358673,0.0,-0.0923533365130424,8.66446208953857,0.443181872367859,0.100000001490116,0.0,10.2179288864136,0.858864784240723,0.0312913693487644,0.0,-0.00867316219955683,9.99655437469482,305.019989013672,0.538210809230804,0.0,2.66418385505676,0.288675129413605,0.0,0.341227769851685,-0.00512320687994361,0.0,3.11111116409302,0.0,1.0,2.22222232818604,0.0
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,3.75468635559082,1.5,0.0,1.41261446475983,3.30192732810974,0.0,194.0,2.82842707633972,2.60245728492737,,0.587785661220551,53.5998229980469,0.112873218953609,2.49464178085327,1.48600459098816,4.85276556015015,0.0,-0.471382975578308,36.3745613098145,0.781722486019135,2.58141398429871,0.0,51.1480140686035,2.19068694114685,0.367950886487961,0.0614824593067169,-0.305433213710785,58.7547569274902,289.089996337891,1.51746463775635,1.0,50.1561470031738,1.80055010318756,0.0,0.818833470344543,0.127777829766273,0.0,5.55765581130981,0.284517794847488,0.0,3.49519896507263,0.205950379371643
+InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,4.78810119628906,0.0,0.333333343267441,1.37206614017487,7.00029993057251,0.595275402069092,367.0,6.08969736099243,1.84699952602386,,0.699753224849701,51.3207092285156,0.177370935678482,2.5528392791748,3.11506390571594,3.87579941749573,0.0,-0.46362242102623,39.8184700012207,0.742529809474945,3.0750207901001,0.0,55.7024345397949,2.85938143730164,0.349033504724503,0.159043774008751,-0.345245897769928,59.2339859008789,790.119995117188,1.79836523532867,0.0,74.6684112548828,3.34349370002747,3.0,1.00670182704926,0.101094111800194,0.078567422926426,7.08692455291748,0.602027714252472,0.0,4.34567880630493,0.617656052112579
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,4.67830371856689,0.0,1.0,1.28307926654816,1.0,1.62865054607391,94.0,1.63299322128296,2.93629193305969,,0.324301987886429,27.3533821105957,0.510542154312134,3.81399273872375,2.82842707633972,4.37070941925049,0.0,-0.0540415570139885,28.9047393798828,0.504784405231476,5.22934675216675,0.0,34.2243843078613,2.87352848052979,0.0306772291660309,0.341446727514267,-0.144587486982346,33.4524269104004,352.059997558594,2.05656957626343,0.0,21.5539665222168,2.43428707122803,4.0,0.98984706401825,-0.192828223109245,0.0,2.75,0.888071179389954,0.0,1.70132327079773,0.25
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,1.31986618041992,0.0,3.53277564048767,0.540044903755188,1.98270320892334,0.0,176.0,5.98511123657227,0.483002573251724,41.8199996948242,0.300720065832138,23.6216793060303,0.0,0.584433495998383,2.49915194511414,1.60915231704712,0.5,-0.249794781208038,17.2803840637207,0.75388365983963,0.464042842388153,0.0,24.7814311981201,1.07780790328979,0.169149279594421,0.043919637799263,-0.0679980739951134,20.3983058929443,494.040008544922,0.538180232048035,0.0,20.8851184844971,1.18972265720367,0.0,0.276656687259674,0.0127077400684357,0.0,5.77777767181396,0.0,1.0,4.88888883590698,0.142258897423744
+InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,1.9591121673584,0.0,6.21063280105591,0.530440151691437,0.793700516223907,0.0,246.0,8.25508785247803,1.14199006557465,45.6100006103516,0.237367153167725,30.9749641418457,0.0559016987681389,1.40148568153381,1.10064244270325,3.53200483322144,0.0,-0.187085449695587,22.121955871582,0.701908588409424,1.19400525093079,1.0,31.1289596557617,2.34814858436584,0.143806740641594,0.0511388927698135,-0.082731194794178,31.7450771331787,784.039978027344,1.39078009128571,0.0,24.7933387756348,0.89516818523407,1.0,0.839963138103485,0.014423456043005,0.0,7.34999990463257,0.117851130664349,0.0,4.81663513183594,0.142258897423744
+InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,2.35373115539551,0.608220219612122,5.29627513885498,0.286596477031708,4.32963848114014,0.512992799282074,354.0,11.0235061645508,0.571114242076874,78.9000015258789,0.850766003131866,24.6468143463135,0.0448895953595638,0.732654929161072,1.79132831096649,2.26876330375671,2.3292121887207,-0.526425659656525,22.9888286590576,0.853896856307983,0.738219618797302,0.0,30.31223487854,1.45283901691437,0.116195566952229,0.0277777779847383,0.202155575156212,32.2019500732422,916.059997558594,0.817119419574738,0.0,32.9776573181152,1.03224515914917,3.0,0.387391597032547,-0.578171849250793,0.0,9.84959983825684,0.248005643486977,0.0,6.11999988555908,0.096225045621395
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,2.99156379699707,0.0,1.5,0.400000005960464,0.0,3.1143274307251,147.0,0.0,0.654698491096497,,0.263083457946777,21.8067417144775,0.0500000007450581,0.652071237564087,0.0,1.6722936630249,0.0,-0.214691951870918,20.3978710174561,0.517159879207611,0.734403192996979,0.0,28.7212791442871,1.00931572914124,0.38452285528183,0.0424264073371887,-0.391737699508667,27.6435871124268,231.119995117188,0.667389750480652,0.0,26.2201118469238,1.5,6.0,0.266233772039413,0.226417884230614,0.0,5.36507940292358,0.5,0.0,3.5,0.117851130664349
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,1.79911375045776,0.0,4.68483638763428,0.34552201628685,3.30192732810974,0.0,177.0,8.68047523498535,0.851616382598877,,0.195644080638885,21.2077178955078,0.0502961166203022,1.36096084117889,0.0,3.66204619407654,0.0,-0.12717941403389,20.3366813659668,0.700689017772675,1.33763945102692,1.0,27.4727191925049,2.94604754447937,-0.0122238481417298,0.215128555893898,0.0627132728695869,20.3868732452393,659.039978027344,1.62337851524353,0.0,19.2240390777588,0.666666686534882,0.0,1.03595471382141,-0.0218615140765905,0.240562617778778,3.86776852607727,0.16666667163372,0.0,1.75999999046326,0.537174642086029
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,2.22305798530579,0.0,0.0,0.447005808353424,1.31037068367004,0.16666667163372,161.0,0.0,0.739745199680328,99.7900009155273,0.500825941562653,23.5311241149902,0.0706435441970825,0.80246776342392,3.5361020565033,1.8198299407959,0.70710676908493,-0.35731640458107,18.8864231109619,0.685501217842102,0.786946952342987,1.0,23.3808555603027,0.94701474905014,0.0755857601761818,0.0,0.117517948150635,27.8798160552979,494.070007324219,0.480935782194138,0.0,22.164493560791,0.981125235557556,1.0,0.123080663383007,-0.0335905402898788,0.0,7.3125,0.288675129413605,1.0,5.48096895217896,0.0
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,2.47690725326538,0.090909093618393,3.96540641784668,0.479077249765396,4.32350397109985,0.090909093618393,420.0,6.8165454864502,0.662158608436584,185.960006713867,0.74254035949707,38.7933349609375,0.0166666675359011,0.850423991680145,2.11601543426514,2.47907018661499,0.852802872657776,-0.68756365776062,28.6616039276123,0.944871068000793,0.922981262207031,0.0,41.601375579834,1.56766033172607,0.554872155189514,0.0248451996594667,-0.386142015457153,38.6935348510742,834.099975585938,0.95037716627121,0.0,48.4480857849121,1.48803389072418,0.0,0.393195003271103,0.212169349193573,0.0,10.7142858505249,0.0833333358168602,2.0,7.90842866897583,0.117851130664349
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,17.0699996948242,0.156959161162376,2.77446913719177,0.0,0.0,0.0,0.0,0.0,-0.0784795805811882,1.33209192752838,0.668335676193237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.01000022888184,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,2.18566012382507,0.5,0.75,4.52800750732422,0.0,0.0,176.0,0.0,4.59107398986816,110.959999084473,0.323013633489609,40.5826110839844,0.0,7.70150947570801,0.0,8.61229228973389,0.0,-0.255111306905746,36.3139381408691,0.921144008636475,7.24458932876587,2.0,52.6656303405762,8.20345878601074,0.203384175896645,0.0,-0.193389430642128,36.389705657959,1015.05999755859,5.30291700363159,1.0,41.1720733642578,2.48743677139282,0.0,5.70128536224365,0.121190220117569,0.0,6.55401659011841,0.0,0.0,7.875,0.0
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,3.08633852005005,0.0,13.2283449172974,0.420629739761353,4.64039134979248,2.07621812820435,602.0,12.7224225997925,0.750617384910583,94.5800018310547,0.386456578969955,31.3667907714844,0.0478688888251781,0.984640419483185,1.35085594654083,3.82730865478516,1.43587291240692,-0.135092437267303,29.5425109863281,0.354521036148071,1.17559278011322,0.0,38.6448822021484,2.55548405647278,-0.0165358185768127,0.0418704636394978,-0.00755815440788865,42.0888671875,1850.07995605469,1.68630254268646,0.0,47.7721710205078,1.56771421432495,5.0,1.02587997913361,0.0452958308160305,0.0,13.2231407165527,0.383276641368866,0.0,8.71005916595459,0.142717450857162
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,10.8556604385376,0.0,1.0,2.07464027404785,33.2407188415527,6.59288120269775,616.0,6.67383241653442,4.47846221923828,201.850006103516,0.962012469768524,49.4029502868652,0.663078248500824,7.35136604309082,9.74951362609863,7.38569402694702,0.0,-0.161313682794571,42.6053047180176,0.935397028923035,10.6620197296143,0.0,73.2652435302734,6.01271295547485,-0.00809720903635025,0.275249153375626,-0.364670753479004,102.415489196777,2359.1201171875,4.43105220794678,0.0,127.433067321777,4.28878307342529,3.0,2.89141702651978,-0.260594606399536,0.0,8.79084300994873,1.99774813652039,6.0,3.51734066009521,0.679380238056183
\ No newline at end of file
diff --git a/cv/data/datasets.yaml b/cv/data/datasets.yaml
index 42b55c9..f01de4d 100644
--- a/cv/data/datasets.yaml
+++ b/cv/data/datasets.yaml
@@ -12,46 +12,46 @@
   
   "FHM": {
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/6",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/83",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/87",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/96",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/100",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/84",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/115"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/46234",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/46235",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/46237",
+    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/46238",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/46239",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/46236"
   },
   
   "RAT": {
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/7",
     "training": "http://toxcreate3.in-silico.ch:8080/dataset/12",
     "test": "http://toxcreate3.in-silico.ch:8080/dataset/13",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/99",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/112",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/109",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/107",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/90",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/3409"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/46273",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/46361",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/49540",
+    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/52151",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/46365",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/46240"
   },
 
   "MOU": {
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/8",
     "training": "http://toxcreate3.in-silico.ch:8080/dataset/10",
     "test": "http://toxcreate3.in-silico.ch:8080/dataset/11",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/97",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/102",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/108",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/103",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/94",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/2273"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/46264",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/46289",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/46366",
+    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/49337",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/46363",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/46242"
   },
 
   "LOAEL": {
-    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/84400",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/141114",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/141120",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/141118",
+    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/120089",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/142356",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/145629",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/144909",
 #    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/141119",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/143723"
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/145012",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/147447"
   }
 
 }
diff --git a/cv/scripts/logs/LOAEL.log b/cv/scripts/logs/LOAEL.log
index 1f629dc..c441032 100644
--- a/cv/scripts/logs/LOAEL.log
+++ b/cv/scripts/logs/LOAEL.log
@@ -1,70 +1,70 @@
-20120322_10_: LOAEL constitutional local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL constitutional local_svm_regression 1 ../data/datasets_old_LOAEL_mg_allnum_rfe.yaml
-datasets_old_LOAEL_mg_allnum_rfe.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141120
+20120322_14_: LOAEL constitutional local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL constitutional local_svm_regression 1 ../data/datasets_new_LOAEL_mg_allnum_rfe.yaml
+datasets_new_LOAEL_mg_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/145629
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141120
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/145629
 :stratified: false
 :random_seed: "1"
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/310
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/386
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120089
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120089/feature/LOAEL_log_mg_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/324
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/395
 
-20120322_10_: LOAEL electronic,cpsa local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL electronic,cpsa local_svm_regression 1 ../data/datasets_old_LOAEL_mg_allnum_rfe.yaml
-datasets_old_LOAEL_mg_allnum_rfe.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141114
+20120322_14_: LOAEL electronic,cpsa local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL electronic,cpsa local_svm_regression 1 ../data/datasets_new_LOAEL_mg_allnum_rfe.yaml
+datasets_new_LOAEL_mg_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/142356
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141114
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/142356
 :stratified: false
 :random_seed: "1"
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/311
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/383
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120089
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120089/feature/LOAEL_log_mg_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/326
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/396
 
-20120322_10_: LOAEL topological local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL topological local_svm_regression 1 ../data/datasets_old_LOAEL_mg_allnum_rfe.yaml
-datasets_old_LOAEL_mg_allnum_rfe.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141118
+20120322_14_: LOAEL topological local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL topological local_svm_regression 1 ../data/datasets_new_LOAEL_mg_allnum_rfe.yaml
+datasets_new_LOAEL_mg_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/144909
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141118
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/144909
 :stratified: false
 :random_seed: "1"
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/313
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/387
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120089
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120089/feature/LOAEL_log_mg_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/329
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/397
 
-20120322_10_: LOAEL joelib local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL joelib local_svm_regression 1 ../data/datasets_old_LOAEL_mg_allnum_rfe.yaml
-datasets_old_LOAEL_mg_allnum_rfe.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141119
+20120322_14_: LOAEL joelib local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL joelib local_svm_regression 1 ../data/datasets_new_LOAEL_mg_allnum_rfe.yaml
+datasets_new_LOAEL_mg_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/145012
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141119
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/145012
 :stratified: false
 :random_seed: "1"
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/315
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/388
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120089
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120089/feature/LOAEL_log_mg_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/330
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/399
 
-20120322_10_: LOAEL all_pc local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL all_pc local_svm_regression 1 ../data/datasets_old_LOAEL_mg_allnum_rfe.yaml
-datasets_old_LOAEL_mg_allnum_rfe.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/143723
+20120322_14_: LOAEL all_pc local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL.rb LOAEL all_pc local_svm_regression 1 ../data/datasets_new_LOAEL_mg_allnum_rfe.yaml
+datasets_new_LOAEL_mg_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/147447
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/143723
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/147447
 :stratified: false
 :random_seed: "1"
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/320
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/394
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120089
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120089/feature/LOAEL_log_mg_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/331
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/402
 
diff --git a/cv/scripts/logs/LOAEL_loo.log b/cv/scripts/logs/LOAEL_loo.log
index c76d3c3..e9d2caf 100644
--- a/cv/scripts/logs/LOAEL_loo.log
+++ b/cv/scripts/logs/LOAEL_loo.log
@@ -1,65 +1,39 @@
-20120322_10_: LOAEL constitutional local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL constitutional local_svm_regression 1 ../data/datasets_old_LOAEL_mg_allnum_rfe.yaml
-datasets_old_LOAEL_mg_allnum_rfe.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141120
+20120322_14_: LOAEL constitutional local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL constitutional local_svm_regression 1 ../data/datasets_new_LOAEL_mg_allnum_rfe.yaml
+datasets_new_LOAEL_mg_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/145629
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141120
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=constitutional;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/145629
 :loo: true
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/312
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/384
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120089
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120089/feature/LOAEL_log_mg_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/323
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/401
 
-20120322_10_: LOAEL electronic,cpsa local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL electronic,cpsa local_svm_regression 1 ../data/datasets_old_LOAEL_mg_allnum_rfe.yaml
-datasets_old_LOAEL_mg_allnum_rfe.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141114
+20120322_14_: LOAEL electronic,cpsa local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL electronic,cpsa local_svm_regression 1 ../data/datasets_new_LOAEL_mg_allnum_rfe.yaml
+datasets_new_LOAEL_mg_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/142356
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141114
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=electronic,cpsa;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/142356
 :loo: true
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/314
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/391
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120089
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120089/feature/LOAEL_log_mg_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/319
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/393
 
-20120323_15_: LOAEL topological local_svm_regression nil 1
-ruby CV_ds_pctype_algo_rseed_LOAEL_loo_dv.rb LOAEL topological local_svm_regression nil 1 ../data/datasets_old_LOAEL_mg_allnum_rfe.yaml
-[2012-03-23T14:43:58.4254Z] datasets_old_LOAEL_mg_allnum_rfe.yaml exists.
-[2012-03-23T14:43:58.4257Z] --- prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141118
-[2012-03-23T14:43:59.3131Z] --- 
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day
-:algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141118
-:loo: true
-[2012-03-23T17:05:41.6837Z] http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/362
-[2012-03-23T17:21:48.7157Z] http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/422
-
-20120322_10_: LOAEL joelib local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL joelib local_svm_regression 1 ../data/datasets_old_LOAEL_mg_allnum_rfe.yaml
-datasets_old_LOAEL_mg_allnum_rfe.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141119
---- 
-:algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=joelib;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/141119
-:loo: true
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/318
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/392
-
-20120322_10_: LOAEL all_pc local_svm_regression 1
-ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL all_pc local_svm_regression 1 ../data/datasets_old_LOAEL_mg_allnum_rfe.yaml
-datasets_old_LOAEL_mg_allnum_rfe.yaml exists
---- prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/143723
+20120322_14_: LOAEL topological local_svm_regression 1
+ruby CV_ds_pctype_algo_rseed_LOAEL_loo.rb LOAEL topological local_svm_regression 1 ../data/datasets_new_LOAEL_mg_allnum_rfe.yaml
+datasets_new_LOAEL_mg_allnum_rfe.yaml exists
+--- prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/144909
 --- 
 :algorithm_uri: http://toxcreate3.in-silico.ch:8080/algorithm/lazar
-:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=all_pc;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/143723
+:algorithm_params: prediction_algorithm=local_svm_regression;pc_type=topological;feature_dataset_uri=http://toxcreate3.in-silico.ch:8080/dataset/144909
 :loo: true
-:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/84400
-:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/84400/feature/LOAEL_log_mg/kg_bw/day
-http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/321
-http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/398
+:dataset_uri: http://toxcreate3.in-silico.ch:8080/dataset/120089
+:prediction_feature: http://toxcreate3.in-silico.ch:8080/dataset/120089/feature/LOAEL_log_mg_kg_bw_day
+http://toxcreate3.in-silico.ch:8080/validation/crossvalidation/322
+http://toxcreate3.in-silico.ch:8080/validation/report/crossvalidation/400