summaryrefslogtreecommitdiff
path: root/cv/data/csv/LOAEL_topological.csv
diff options
context:
space:
mode:
Diffstat (limited to 'cv/data/csv/LOAEL_topological.csv')
-rw-r--r--cv/data/csv/LOAEL_topological.csv890
1 files changed, 445 insertions, 445 deletions
diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv
index c2105dc..4990afe 100644
--- a/cv/data/csv/LOAEL_topological.csv
+++ b/cv/data/csv/LOAEL_topological.csv
@@ -1,445 +1,445 @@
-SMILES,SP-0,VPC-5,Kier3,VP-5,SP-1,topoShape,SC-3,VPC-6,VP-6,khs.dsssP,VP-7,MDEO-22,khs.sOH,MDEO-11,SP-3,SC-5,SPC-4,MDEO-12,SCH-5,SCH-6,SPC-5,ATSc1,ATSp4,SP-5,SPC-6,SCH-7,ATSc2,khs.dO,ATSm1,ATSp5,SP-6,VP-0,VCH-5,ATSc3,ATSm2,VP-1,SP-7,VCH-6,MDEN-22,ATSm3,ATSc4,VC-3,VC-4,VP-2,WPATH,MDEC-22,ECCEN,ATSc5,VCH-7,ATSm4,MDEC-33,khs.dS,PetitjeanNumber,Kier1,MDEC-23,VC-5,ATSm5,khs.ssS,TopoPSA,fragC,VP-3,MDEC-13,geomShape,VP-4,Kier2,VPC-4
-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%2C4-6H2,14.1649255752563,3.84781551361084,3.12244892120361,2.58812427520752,9.5889539718628,0.800000011920929,1.74481725692749,4.60160636901855,1.76239788532257,0.0,0.948762476444244,0.0,0.0,0.0,7.27803897857666,0.260110020637512,3.48787593841553,0.0,0.246399641036987,0.403259873390198,6.45834922790527,0.422011852264404,2678.61987304688,4.40848445892334,8.3285026550293,0.511249542236328,-0.204527392983437,0.0,80.5380325317383,2609.24438476562,3.26565074920654,13.9321451187134,0.114827267825603,-0.0625816434621811,33.411247253418,8.18894577026367,2.07287216186523,0.250441700220108,0.5,53.8253860473633,0.0842152461409569,1.4749641418457,0.0510310381650925,7.31041860580444,753.0,7.63563060760498,301.0,-0.0374845713376999,0.297251284122467,54.1557273864746,2.18224716186523,0.0,0.444444447755814,14.9173555374146,10.8951015472412,0.124996617436409,63.4700775146484,0.0,,1064.06994628906,4.8261604309082,0.0,0.605236291885376,4.03802442550659,6.01171875,2.23521614074707
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,9.96625518798828,1.57294845581055,2.75,1.93499660491943,6.75402021408081,0.800000011920929,0.910683631896973,1.85278844833374,1.09885156154633,0.0,0.589834570884705,0.0,0.0,0.0,4.7876935005188,0.0833333358168602,1.75930559635162,0.0,0.0,0.16666667163372,2.1989119052887,0.197275653481483,1250.13012695312,3.00613451004028,2.88035488128662,0.262891709804535,-0.125174596905708,0.0,14.7199764251709,823.581909179688,1.83991479873657,9.5512809753418,0.0,-0.022059790790081,15.9971113204956,5.82355165481567,1.04034233093262,0.111803397536278,0.0,20.6647415161133,0.0430801846086979,0.697213590145111,0.0,4.81365871429443,315.0,9.90748405456543,200.0,0.0414571054279804,0.167705103754997,18.3323707580566,1.0,0.0,0.444444447755814,10.5155553817749,8.59655952453613,0.0625,12.3323707580566,0.0,,1187.02001953125,3.68120312690735,0.894427180290222,0.687874615192413,2.48398947715759,4.67999982833862,1.33956229686737
-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,14.9662551879883,4.27517080307007,3.27662110328674,1.83735752105713,9.24803733825684,1.0,2.65470051765442,5.03488159179688,1.0295535326004,,0.785712778568268,0.0,,0.0,7.34388542175293,1.51036298274994,5.67183017730713,0.0,0.0,0.16666667163372,8.12655830383301,0.276212781667709,3252.53540039062,4.07032012939453,11.0436019897461,0.25,-0.0928479954600334,,59.3382377624512,2800.99780273438,2.62091851234436,13.7354831695557,0.0,-0.105688974261284,31.0907783508301,7.45107460021973,1.85684418678284,0.0555555559694767,0.0,69.7966995239258,0.0800458118319511,2.46805334091187,0.392416596412659,7.37605953216553,744.0,8.69190216064453,301.0,0.043412908911705,0.0907718539237976,64.6417007446289,1.53261888027191,,0.5,16.3718814849854,12.3619976043701,0.788515388965607,60.6526908874512,,20.2299995422363,520.059997558594,4.25868463516235,0.0,0.744224905967712,2.78280520439148,6.01171875,3.2610764503479
-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%29,22.6396179199219,1.52087438106537,10.2083330154419,2.0487334728241,14.9434223175049,1.0,1.81173121929169,1.69609034061432,1.23961889743805,0.0,0.775148987770081,0.355689316987991,3.0,0.381571412086487,9.62779331207275,0.0833333358168602,3.29952478408813,1.68707680702209,0.0,0.170103460550308,4.86470222473145,0.998324871063232,3026.7626953125,5.76913738250732,6.43344736099243,0.216506347060204,-0.830695509910583,0.0,43.2145195007324,2989.29223632812,4.00751352310181,17.9058933258057,0.0,0.51707923412323,39.6578788757324,9.6083583831787,3.04761838912964,0.0561312772333622,2.06597971916199,54.570484161377,-0.346795171499252,0.73442941904068,0.0,6.78241920471191,2872.0,9.83304405212402,676.0,0.371152877807617,0.0902630686759949,54.6859321594238,7.11775493621826,0.0,0.5,27.24609375,15.6165952682495,0.0166666675359011,55.7047996520996,1.0,163.119995117188,1986.10998535156,4.42312240600586,3.81638789176941,0.892404973506927,2.99299693107605,15.0089235305786,1.17988204956055
-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%2C3-4H2,13.4996356964111,5.07513189315796,2.65927982330322,2.69017839431763,8.34304141998291,1.0,2.13230037689209,5.51774215698242,1.70590054988861,0.0,1.16393792629242,0.0,0.0,0.25,6.90099382400513,1.06674861907959,5.07260036468506,0.0,0.0641500279307365,0.347716152667999,5.97718906402588,0.508817732334137,2677.8310546875,4.03859043121338,8.53145694732666,0.615596115589142,-0.194331899285316,2.0,56.8876953125,2071.3046875,2.42504143714905,12.8249940872192,0.0372678004205227,-0.0395347066223621,31.5867538452148,7.62444305419922,1.55934536457062,0.184332758188248,0.0,73.2724914550781,-0.0138863427564502,2.80946946144104,0.454568654298782,8.20241355895996,567.0,3.96540641784668,235.0,0.00565024605020881,0.278502225875854,90.4400482177734,4.4615421295166,0.0,0.5,14.4099721908569,6.99928522109985,1.65731203556061,42.1304550170898,1.0,385.959991455078,478.079986572266,6.16645097732544,0.0,0.663194715976715,3.44831490516663,5.17479181289673,5.94472932815552
-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%29,9.6817979812622,0.55086213350296,3.70370364189148,0.649015843868256,6.25755023956299,1.0,0.696923434734344,0.543477118015289,0.399184584617615,0.0,0.129548981785774,0.0,0.0,0.0,3.53191804885864,0.0,1.09341299533844,0.0,0.0,0.0680413842201233,2.0614230632782,0.364419013261795,910.088134765625,2.07997059822083,2.38911962509155,0.164266422390938,-0.3445865213871,0.0,22.5126934051514,729.260864257812,1.4998060464859,8.51988410949707,0.0,0.368721663951874,16.6135902404785,4.72588682174683,0.610650420188904,0.0180421955883503,4.0612621307373,23.7368316650391,-0.405190736055374,0.275466829538345,0.0,2.85856318473816,260.0,0.16666667163372,151.0,0.302039384841919,0.0365953594446182,20.7315120697021,1.5,0.0,0.5,11.0769233703613,1.88988161087036,0.0,23.0715236663818,0.0,,573.059997558594,1.61436033248901,1.42275726795197,0.95812863111496,1.15374362468719,5.671875,0.36317178606987
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,9.8449354171753,0.807590544223785,3.70370364189148,0.64647251367569,6.09222412109375,1.0,1.09929239749908,0.802930772304535,0.354987353086472,0.0,0.0826339572668076,0.0,1.0,0.5,3.72395634651184,0.117851130664349,1.64910209178925,0.666666686534882,0.0,0.0680413842201233,2.01554727554321,0.430065751075745,828.989013671875,2.00735235214233,2.54828882217407,0.184195280075073,-0.167006641626358,1.0,30.7489147186279,529.8056640625,1.305624127388,7.97065448760986,0.0,-0.18852624297142,18.2318420410156,4.1460108757019,0.440141081809998,0.0240562614053488,0.0,27.2418785095215,0.202839002013206,0.476120948791504,0.0,3.10079336166382,266.0,2.33481526374817,155.0,-0.0449024625122547,0.0643754005432129,27.9520568847656,2.18224716186523,0.0,0.5,11.0769233703613,7.61591911315918,0.0385758392512798,25.5642414093018,0.0,46.5299987792969,205.050003051758,1.77554035186768,0.0,0.864816009998322,1.1948025226593,5.02422142028809,0.649613857269287
-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%2C1H3,17.6983070373535,2.90940475463867,4.06559991836548,2.25339484214783,11.0873537063599,1.0,3.76160454750061,3.58173418045044,1.35009622573853,0.0,0.71968138217926,0.0,0.0,0.814325273036957,8.15523910522461,1.11541044712067,5.66123580932617,0.516459047794342,0.117851130664349,0.411054402589798,8.05831909179688,0.678459644317627,2849.39086914062,5.03832149505615,11.2497844696045,0.719620048999786,-0.226721212267876,3.0,38.0917510986328,2770.7919921875,3.714524269104,13.2194185256958,0.0481125228106976,-0.0147260650992393,37.5815582275391,8.4912281036377,2.29185461997986,0.226064890623093,0.0,51.6867256164551,-0.0769924074411392,1.40758347511292,0.0857578963041306,7.33503913879395,1255.0,3.81499123573303,404.0,0.0597031563520432,0.322794586420059,51.4854469299316,8.50727558135986,0.0,0.5,18.7810649871826,14.5546579360962,0.303021281957626,57.2038764953613,0.0,,1212.08996582031,4.6666431427002,1.69891178607941,0.671696066856384,3.34725308418274,6.62224864959717,2.23980665206909
-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%2C1H3,15.1733617782593,1.66108536720276,5.79561042785645,1.30274033546448,9.45283699035645,0.833333313465118,1.75390350818634,1.78663325309753,0.725354433059692,0.0,0.328407287597656,0.0,0.0,1.44224953651428,6.08982610702515,0.164266422390938,3.14252614974976,0.0,0.0,0.0680413842201233,5.32646226882935,0.557290196418762,1699.55114746094,3.31582164764404,6.23861980438232,0.175366476178169,-0.233581453561783,4.0,45.8987693786621,1523.41186523438,2.15991997718811,13.4294443130493,0.0,0.0411930680274963,36.3236694335938,7.35693740844727,1.08687102794647,0.0240562614053488,0.0,58.5253219604492,-0.0091674504801631,0.666405558586121,0.0186432246118784,4.93237924575806,1865.0,5.49318552017212,490.0,0.101698078215122,0.0665826052427292,63.7974739074707,7.14635419845581,0.0,0.454545468091965,24.2711067199707,15.3983068466187,0.0642559081315994,70.0388031005859,0.0,71.5199966430664,925.119995117188,3.21914744377136,1.61451458930969,0.727997362613678,2.32110929489136,9.87128162384033,1.1301417350769
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,8.10444831848145,0.347867757081985,2.84444451332092,0.535497665405273,5.36370325088501,1.0,0.40824830532074,0.290380626916885,0.243633925914764,0.0,0.118634916841984,0.0,0.0,0.0,3.24060010910034,0.0,0.925812005996704,0.0,0.0,0.0833333358168602,1.17459428310394,0.151841133832932,609.726684570312,1.69104409217834,1.19574868679047,0.117851130664349,-0.0862094461917877,0.0,11.7744693756104,369.006317138672,0.971404492855072,6.87234973907471,0.0,0.00200196006335318,11.6641836166382,3.63309836387634,0.554737865924835,0.0277777779847383,0.0,13.6641836166382,0.0071904007345438,0.164266422390938,0.0,2.27315974235535,170.0,6.67872285842896,125.0,-0.000763180374633521,0.027377737686038,12.6641836166382,0.333333343267441,0.0,0.5,9.09090900421143,7.00378656387329,0.0,8.33209228515625,0.0,9.22999954223633,419.010009765625,1.47491872310638,1.09204828739166,0.853033244609833,0.907471597194672,4.79289960861206,0.313275456428528
-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%2C1-4H3,20.777811050415,1.51242673397064,10.053539276123,2.07339024543762,13.5656108856201,0.888888895511627,1.15181839466095,1.42923772335052,1.06930863857269,0.0,0.457961708307266,0.200000002980232,0.0,0.200000002980232,8.48372745513916,0.248005643486977,2.93108129501343,1.26491105556488,0.0,0.0833333358168602,4.20715475082397,0.544975399971008,2239.41625976562,4.73459577560425,5.50676584243774,0.096225045621395,-0.3643958568573,2.0,31.0978755950928,2128.32373046875,2.94688487052917,18.1681632995605,0.0,0.196051120758057,29.9925518035889,10.9991140365601,1.70861983299255,0.0277777779847383,0.0,37.5414886474609,-0.035453774034977,0.635919213294983,0.0,7.57551145553589,2388.0,16.3074645996094,690.0,-0.322182655334473,0.0277777779847383,42.6492881774902,5.00828838348389,0.0,0.470588237047195,26.0357151031494,19.6782150268555,0.0448895953595638,43.9776573181152,0.0,52.5999984741211,3600.0400390625,5.35370397567749,3.53208184242249,0.803496181964874,3.17791032791138,15.7889270782471,1.36898148059845
-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%2C1H3,17.1983070373535,4.22801399230957,4.15879011154175,2.63785648345947,10.8070793151855,1.0,2.49331903457642,5.40672016143799,1.59174394607544,0.0,0.961963832378387,0.0,0.0,0.0,7.65910482406616,0.608359217643738,4.20538949966431,0.0,0.0641500279307365,0.30731725692749,7.96086883544922,0.698850095272064,2941.099609375,5.29377841949463,11.6233434677124,0.665651738643646,-0.356642156839371,0.0,79.9714202880859,2770.91625976562,3.83800935745239,14.5674390792847,0.0496903993189335,0.0519969090819359,34.6786918640137,8.29586887359619,2.57373046875,0.235039800405502,0.0,58.1767959594727,0.0612847097218037,1.16459262371063,0.0155869917944074,6.71203279495239,1087.0,5.82961845397949,355.0,-0.257325053215027,0.4352146089077,71.5603637695312,6.45510816574097,0.0,0.5,19.3263893127441,14.4412622451782,0.332788020372391,98.3399963378906,0.0,,1015.08001708984,5.16219615936279,0.993219435214996,0.778036177158356,3.99592351913452,7.92000007629395,2.60053944587708
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,6.07735013961792,0.376418590545654,2.66666674613953,0.0,2.94337558746338,0.5,1.65470051765442,0.0,0.0,0.0,0.0,0.0,2.0,0.5,1.73205077648163,0.866025388240814,2.5980761051178,0.0,0.0,0.0,0.577350258827209,0.341715097427368,205.307388305664,0.0,0.0,0.0,-0.120417557656765,0.0,31.687198638916,0.0,0.0,5.37345790863037,0.0,-0.170003339648247,12.5193958282471,2.5059130191803,0.0,0.0,0.0,39.4321250915527,0.119563356041908,1.90012776851654,0.420848786830902,3.28422093391418,42.0,0.0,29.0,0.0,0.0,23.5919132232666,0.0,0.0,0.333333343267441,7.0,0.0,0.222692251205444,0.0,0.0,40.4599990844727,39.0499992370605,0.878310084342957,0.0,0.679505407810211,0.0,1.85185182094574,1.19230616092682
-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%29,19.1564903259277,1.75068759918213,6.84297513961792,1.7058641910553,12.3517036437988,1.0,2.3205931186676,1.84213149547577,0.910924196243286,0.0,0.483398526906967,0.100000001490116,1.0,0.94494080543518,8.16700267791748,0.343443363904953,3.77863430976868,1.04004192352295,0.0,0.151374712586403,6.91750574111938,0.883558392524719,2763.7626953125,5.00403213500977,8.6490707397461,0.264858663082123,-0.67130446434021,2.0,45.5127906799316,2654.77221679688,3.33839631080627,15.3539524078369,0.0,0.523445844650269,41.0039138793945,8.92169284820557,2.00412178039551,0.0486111119389534,3.63872194290161,52.375301361084,-0.682976067066193,0.78316992521286,0.0323152802884579,6.36542463302612,1797.0,5.75777912139893,571.0,0.774102389812469,0.07408207654953,57.1450538635254,4.09288930892944,0.0,0.5,22.2908096313477,7.11354064941406,0.0960598140954971,58.1687660217285,0.0,,1559.11999511719,4.01658630371094,2.71335864067078,0.809091866016388,2.71217250823975,10.518627166748,1.30600559711456
-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%2C11-15H2,16.777811050415,1.40609633922577,5.7619047164917,2.08001637458801,11.7203464508057,1.0,1.22850155830383,1.45897471904755,1.14152884483337,0.0,0.729446649551392,0.0,0.0,0.0,8.34499740600586,0.201184466481209,2.80429005622864,0.0,0.0,0.268728733062744,3.71874499320984,0.433755367994308,2001.04028320312,5.10615491867065,4.52124500274658,0.297409504652023,-0.216624513268471,1.0,27.3564777374268,1573.30212402344,3.22738575935364,13.696403503418,0.0,-0.0241902191191912,28.2433586120605,8.39325332641602,2.10308742523193,0.102622978389263,0.0,37.5172233581543,0.0597036592662334,0.546148478984833,0.0,6.05024814605713,1669.0,21.8486289978027,638.0,-0.114233329892159,0.0958543494343758,36.5169448852539,1.28489828109741,0.0,0.5,18.7810649871826,13.3651676177979,0.0529237762093544,28.5751724243164,0.0,,1752.05004882812,4.38994264602661,0.0,0.754121899604797,2.9847207069397,9.62975788116455,1.15266513824463
-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%2C1-2H3,13.5960121154785,2.44412589073181,5.26748991012573,1.36853063106537,8.50414943695068,1.0,1.63090085983276,1.97632420063019,0.787162601947784,1.0,0.433078467845917,1.5,0.0,0.5,5.32280158996582,0.16666667163372,2.77902126312256,0.825481832027435,0.0,0.0833333358168602,4.1072244644165,0.454891264438629,1146.54284667969,2.67718195915222,4.10325860977173,0.107038088142872,-0.347947120666504,2.0,34.0105018615723,1010.36560058594,1.81209897994995,11.7784557342529,0.0,0.308358460664749,33.4600944519043,7.89214563369751,1.07488453388214,0.0277777779847383,0.0,41.8285140991211,-0.193633466959,1.09271574020386,0.111803397536278,6.06010055541992,661.0,4.34811925888062,274.0,-0.044901080429554,0.0237628296017647,39.6421890258789,0.333333343267441,1.0,0.5,16.0555553436279,5.46568870544434,0.0124225998297334,37.3202018737793,0.0,103.730003356934,718.080017089844,4.27851963043213,0.63245552778244,0.808262467384338,3.24698185920715,7.55555534362793,1.58301293849945
-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%2C1-3H3,20.8948230743408,2.85223865509033,4.6094183921814,1.76588320732117,12.2071371078491,0.857142865657806,4.02894496917725,3.14197707176208,0.955172955989838,0.0,0.407919257879257,0.0,0.0,0.0,10.2948322296143,1.49606931209564,8.00644397735596,0.5,0.496193736791611,0.94334763288498,9.74153327941895,0.867011725902557,2147.04028320312,4.7119140625,12.9002256393433,1.37877488136292,-0.373398035764694,1.0,46.7760009765625,1825.26159667969,3.28653883934021,15.0352993011475,0.407229274511337,0.00934505928307772,35.0205078125,8.0116662979126,1.83006012439728,0.510164797306061,0.0,58.5799865722656,-0.103439927101135,1.83852887153625,0.180165395140648,7.21157789230347,1966.0,0.200000002980232,566.0,0.0371392406523228,0.567346453666687,72.014289855957,13.4611682891846,0.0,0.461538463830948,23.2806129455566,6.09323167800903,0.362099081277847,56.5101928710938,0.0,26.2999992370605,1062.09997558594,4.86746454238892,6.60259008407593,0.902719557285309,2.70314836502075,8.02469158172607,2.95671677589417
-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%29,13.7316865921021,2.52521157264709,2.27555561065674,2.40812182426453,8.98607063293457,0.75,1.73618686199188,3.61139154434204,1.54974961280823,0.0,0.96431452035904,0.0,1.0,0.94494080543518,7.38778877258301,0.53572005033493,4.05813121795654,0.0,0.0,0.156472027301788,6.79073429107666,0.480063945055008,2585.56689453125,5.68020391464233,10.9176359176636,0.481190651655197,-0.136390775442123,2.0,23.1854400634766,2085.69165039062,4.28028917312622,10.5196094512939,0.0,-0.0201221220195293,23.0766162872314,6.34832191467285,3.12058901786804,0.0759299695491791,0.0,36.0973320007324,-0.324326545000076,0.780680179595947,0.0,5.25621271133423,600.0,3.41702961921692,240.0,0.262444376945496,0.190698266029358,40.6512336730957,11.302638053894,0.0,0.428571432828903,13.9591836929321,15.299859046936,0.18280827999115,39.4492454528809,0.0,,883.049987792969,4.06366586685181,2.21649074554443,0.64676296710968,3.04266119003296,5.080078125,1.73547291755676
-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%29,14.2067422866821,2.13377785682678,2.88000011444092,1.07149112224579,8.85889625549316,1.0,1.95773088932037,1.98741912841797,0.590678095817566,0.0,0.330229431390762,0.0,1.0,0.650697648525238,7.13969039916992,1.09384369850159,5.18725872039795,0.0,0.0833333358168602,0.346225053071976,6.9371132850647,0.539413750171661,1982.95483398438,3.89153861999512,8.52343082427979,0.557809770107269,-0.28415858745575,2.0,22.4033718109131,1575.23657226562,2.53646850585938,10.9675388336182,0.0279508493840694,0.011766810901463,21.99338722229,5.95959186553955,1.77448058128357,0.0909911692142487,1.14471423625946,34.1798667907715,0.0456334538757801,1.04977834224701,0.0721687823534012,4.95233535766602,661.0,2.38110160827637,251.0,-0.185609415173531,0.128915131092072,36.9275665283203,5.9572377204895,0.0,0.5,15.3900003433228,5.42803478240967,0.465007752180099,32.0934295654297,0.0,,883.059997558594,3.45281791687012,5.03355169296265,0.923852026462555,1.81507468223572,5.78000020980835,2.35481786727905
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,8.83649921417236,2.11804819107056,1.171875,1.63940167427063,6.36017322540283,1.0,0.816229462623596,2.40331554412842,0.989389538764954,0.0,0.54214209318161,0.0,0.0,0.0,5.25353574752808,0.247525274753571,2.20885157585144,0.0,0.196418553590775,0.431443691253662,4.15471124649048,0.145797193050385,1534.40808105469,3.55030250549316,5.49978685379028,0.739593327045441,-0.120427832007408,0.0,20.2077178955078,976.58837890625,2.51580548286438,7.87578678131104,0.0942852050065994,0.0696611776947975,19.5304851531982,4.85597991943359,1.70147168636322,0.21249720454216,1.0,30.9512157440186,-0.0235239528119564,0.564040184020996,0.0,4.0163311958313,213.0,2.57512259483337,134.0,0.00887194089591503,0.33001434803009,27.1199321746826,3.53277564048767,0.0,0.5,8.31999969482422,6.87156677246094,0.123296104371548,18.1704959869385,0.0,,420.040008544922,3.16962599754333,1.80720400810242,0.883088409900665,2.59290361404419,3.0,1.27638912200928
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,4.99156379699707,0.102062076330185,3.0,0.0,2.80806040763855,1.0,0.288675129413605,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.39384686946869,0.0,0.577350258827209,1.0,0.0,0.0,0.288675129413605,0.465965896844864,38.9932022094727,0.0,0.0,0.0,-0.445845037698746,1.0,13.9738206863403,12.0569543838501,0.0,4.72474479675293,0.0,0.371464520692825,12.9699382781982,2.65361380577087,0.0,0.0,0.0,10.481086730957,-0.193221598863602,0.102062076330185,0.0,1.97474491596222,31.0,0.0,29.0,0.0346191860735416,0.0,5.32836771011353,0.0,0.0,0.5,6.0,0.0,0.0,1.0,0.0,59.0,114.040000915527,1.0,0.0,0.649633347988129,0.25,3.20000004768372,0.20412415266037
-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%2C1H3,15.4578189849854,1.81020605564117,3.85484838485718,1.59427058696747,9.97941780090332,1.0,1.66637456417084,2.07993912696838,0.945567429065704,0.0,0.489224970340729,0.0,1.0,0.333333343267441,7.57453918457031,0.733301997184753,4.3791937828064,0.81649661064148,0.0,0.16666667163372,6.63413238525391,0.428665369749069,2526.18823242188,4.34582042694092,9.03979682922363,0.25,-0.195726826786995,1.0,38.7489128112793,2229.13525390625,2.89583516120911,12.8574056625366,0.0,-0.0870365798473358,27.2318420410156,7.1542649269104,1.83991479873657,0.0555555559694767,0.0,41.5739707946777,0.123690098524094,0.816502928733826,0.0279508493840694,5.31753778457642,876.0,9.9319200515747,320.0,0.0194542463868856,0.0907718539237976,47.3447151184082,2.78208088874817,0.0,0.5,17.3553714752197,15.5791988372803,0.145252838730812,41.5527610778809,0.0,46.5299987792969,876.049987792969,3.59878826141357,0.91774445772171,0.765391290187836,2.27206492424011,7.51300716400146,1.5047060251236
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,9.09601211547852,0.650328814983368,2.26843094825745,0.861140131950378,6.37700986862183,0.75,0.538451671600342,0.685604989528656,0.345625728368759,,0.18893301486969,0.0,,0.0,4.43315410614014,0.164266422390938,1.44017744064331,0.0,0.0,0.185395404696465,2.34362530708313,0.0548681356012821,1015.08331298828,2.79330086708069,3.05891346931458,0.190371423959732,-0.0177934914827347,,13.7744693756104,706.953125,1.37313032150269,7.14336585998535,0.0,-0.00858548190444708,14.3320922851562,4.21164083480835,0.885919213294983,0.0598527938127518,0.0,18.6641845703125,-0.00100874260533601,0.220051839947701,0.0,2.88317441940308,240.0,12.4071960449219,151.0,-4.63296273665037e-05,0.0423489958047867,17.9962768554688,2.38110160827637,,0.428571432828903,9.55102062225342,11.3998241424561,0.0426901616156101,13.9962759017944,,20.2299995422363,420.010009765625,1.9888436794281,0.0,0.730737566947937,1.3354606628418,4.48148155212402,0.491756230592728
-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%29,10.7151784896851,1.19711399078369,3.27272725105286,0.64602142572403,6.54091262817383,1.0,1.156653881073,1.24140799045563,0.362743228673935,0.0,0.143960177898407,0.0,1.0,0.0,4.63799905776978,0.272165536880493,2.48169636726379,0.5,0.0,0.0555555559694767,3.17625427246094,0.2834792137146,1026.84265136719,2.04672574996948,3.96793818473816,0.205950379371643,-0.261209905147552,0.0,15.9089260101318,695.541809082031,1.44879221916199,8.95737648010254,0.0,0.193345576524734,15.3286466598511,4.45737600326538,0.734461724758148,0.020833333954215,0.0,21.5455856323242,-0.0716546773910522,0.522541344165802,0.0,3.29031252861023,312.0,0.5,168.0,-0.0173166077584028,0.0710051730275154,20.8266448974609,4.38093566894531,0.0,0.5,12.0714282989502,5.60977554321289,0.144337564706802,15.9928302764893,0.0,41.8199996948242,659.030029296875,2.30096840858459,6.93853282928467,0.905209958553314,1.20593225955963,5.18559551239014,1.13498711585999
-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%29,11.63782787323,2.29290461540222,3.22560000419617,1.0059118270874,6.85839080810547,1.0,2.10518193244934,2.24835228919983,0.732898950576782,0.0,0.205664664506912,0.0,1.0,0.0,4.98302030563354,0.665320515632629,3.52830648422241,0.0,0.117851130664349,0.126966953277588,4.06979179382324,0.280997186899185,1375.05322265625,1.90789639949799,4.62201547622681,0.31812247633934,-0.249642416834831,0.0,23.3421745300293,1131.64526367188,1.49074363708496,10.4608125686646,0.0612372420728207,0.231188908219337,20.1949462890625,5.41081285476685,0.716743171215057,0.0580047480762005,1.10520946979523,32.3356399536133,-0.175473555922508,1.66592991352081,0.25,5.17838335037231,375.0,0.0,182.0,0.048837698996067,0.146628126502037,31.3670425415039,1.19055080413818,0.0,0.5,13.0666666030884,0.0,0.494389832019806,23.5804290771484,0.0,,814.059997558594,3.26831603050232,4.44104909896851,0.800530791282654,1.75066792964935,4.88842964172363,2.49291849136353
-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%29,11.4222850799561,2.15218544006348,3.5,0.854770064353943,7.07891750335693,0.800000011920929,1.10028660297394,1.83192503452301,0.55296003818512,0.0,0.246362522244453,0.0,1.0,0.0,4.7760705947876,0.19245009124279,2.28725790977478,0.5,0.0,0.0555555559694767,3.68419766426086,0.299844205379486,1408.74438476562,2.12644124031067,3.985595703125,0.189678534865379,-0.271539956331253,0.0,23.036678314209,1048.8349609375,1.65587031841278,10.1821212768555,0.0,0.20555567741394,19.6682167053223,5.79449319839478,0.803497314453125,0.020833333954215,0.0,25.8851547241211,-0.0877036303281784,0.550634443759918,0.0,4.01505756378174,380.0,0.5,197.0,-0.0316442996263504,0.0756873562932014,29.505786895752,4.38093566894531,0.0,0.444444447755814,13.0666666030884,5.60977554321289,0.176776692271233,21.6626148223877,1.0,67.120002746582,690.039978027344,3.09059166908264,6.31559371948242,0.813110589981079,2.20429730415344,5.91499996185303,1.44158387184143
-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%29,20.353006362915,2.81161236763,5.9903998374939,1.63872146606445,12.5399312973022,1.0,3.15124535560608,2.9533519744873,0.856932818889618,0.0,0.502073585987091,0.0,1.0,0.200000002980232,9.11788082122803,0.788837313652039,5.39512586593628,0.31622776389122,0.0,0.136082768440247,8.64449882507324,0.423524558544159,3127.96044921875,5.33018016815186,11.7879323959351,0.330804079771042,-0.223879605531693,1.0,30.0433826446533,2953.65161132812,3.12817430496216,17.1222381591797,0.0,-0.0263460818678141,30.1869125366211,8.88699150085449,2.18633794784546,0.0481125228106976,0.0,44.7647819519043,0.110904671251774,1.98922491073608,0.223606795072556,7.72060489654541,1818.0,3.43386721611023,520.0,-0.155965179204941,0.106045968830585,49.259334564209,7.90559387207031,0.0,0.5,23.2806129455566,12.9147500991821,0.255401641130447,49.8128623962402,0.0,62.1300010681152,2434.05004882812,4.23605346679688,11.8224210739136,0.759441494941711,2.94691467285156,9.66686534881592,2.16961765289307
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,6.85337114334106,0.306271016597748,1.70414197444916,0.32458508014679,4.19837713241577,0.666666686534882,0.760079681873322,0.298112750053406,0.0909610167145729,0.0,0.00621129991486669,0.0,1.0,0.0,2.86036610603333,0.16666667163372,1.47827804088593,0.0,0.0,0.0680413842201233,1.55802857875824,0.09298737347126,430.126800537109,1.33160018920898,2.07593297958374,0.20412415266037,-0.0189520716667175,0.0,10.4944448471069,150.62841796875,0.504473328590393,4.83396482467651,0.0,-0.0267242919653654,9.66446208953857,2.53899097442627,0.0680413842201233,0.0240562614053488,0.0,13.3289251327515,-0.000209629492019303,0.244108095765114,0.0,1.81825315952301,84.0,1.65096366405487,67.0,-0.0197017807513475,0.0385360643267632,11.8823909759521,1.65096366405487,0.0,0.400000005960464,7.11111116409302,5.85380077362061,0.0215165745466948,5.02445030212402,0.0,72.2699966430664,217.029998779297,1.05158722400665,0.0,0.612350344657898,0.572996973991394,2.72222232818604,0.342518478631973
-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%2C1-3H3,14.7507123947144,1.64580571651459,4.4963264465332,1.24813079833984,9.3760290145874,0.800000011920929,2.32824087142944,1.83555817604065,0.681388914585114,0.0,0.350694715976715,0.0,0.0,0.0,6.75450992584229,0.636082768440247,3.81979632377625,0.333333343267441,0.144337564706802,0.16666667163372,4.62952470779419,0.467361837625504,1799.701171875,3.61370658874512,6.47435474395752,0.249296993017197,-0.246836364269257,1.0,30.3416557312012,1717.74694824219,2.35476040840149,12.6985683441162,0.0559016987681389,-0.0536391399800777,25.1389274597168,6.92963314056396,1.45804238319397,0.0600526407361031,0.5,37.5021171569824,0.114303968846798,1.70994091033936,0.25,6.18760967254639,802.0,4.35397911071777,305.0,-0.071491114795208,0.072150856256485,35.7742614746094,2.10257887840271,0.0,0.444444447755814,16.3718814849854,8.45763683319092,0.206168875098228,32.7127952575684,0.0,,1301.06005859375,3.24919033050537,3.04879641532898,0.804473996162415,1.95267963409424,6.84000015258789,1.63339912891388
-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%2C5-6H2,14.2067422866821,2.30941414833069,3.19113564491272,1.58332753181458,8.84155368804932,0.800000011920929,2.36467933654785,2.41049361228943,0.923632979393005,0.0,0.499780982732773,0.0,0.0,0.0,6.89256525039673,0.786957681179047,4.40923833847046,0.0,0.078567422926426,0.341384649276733,5.98170328140259,0.554324805736542,1829.86791992188,3.91432476043701,7.72555923461914,0.521960139274597,-0.29144275188446,1.0,40.0660972595215,1454.82495117188,2.56596803665161,11.1354570388794,0.0527046285569668,0.0519745349884033,26.4794769287109,6.50082206726074,1.73054313659668,0.172675892710686,0.0,43.6569976806641,-0.0421551801264286,0.779419720172882,0.0134987309575081,5.09187793731689,684.0,5.15518665313721,276.0,-0.0978613793849945,0.240140870213509,48.1667518615723,4.11402320861816,0.0,0.444444447755814,15.3900003433228,11.1995935440063,0.209694892168045,43.877857208252,0.0,,558.070007324219,3.95567321777344,0.0,0.760765790939331,2.63085842132568,5.78000020980835,1.81168293952942
-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%29,11.4746913909912,0.938388526439667,3.81096410751343,0.836329340934753,6.95352554321289,0.800000011920929,1.77216470241547,0.918458342552185,0.424434900283813,0.0,0.152220711112022,0.0,1.0,0.94494080543518,4.69251155853271,0.348461717367172,2.86154723167419,0.94494080543518,0.0,0.0833333358168602,3.88553094863892,0.446834176778793,1296.7421875,2.24578189849854,4.57359743118286,0.125,-0.346990346908569,2.0,24.9456043243408,993.5869140625,1.40729701519012,8.37303352355957,0.0,0.282069772481918,25.2246952056885,4.69895887374878,0.541233360767365,0.0277777779847383,0.0,30.9348983764648,-0.266479015350342,0.576769828796387,0.0323152802884579,3.52357959747314,378.0,3.30192732810974,198.0,0.182552009820938,0.0401238948106766,31.6079387664795,0.793700516223907,0.0,0.444444447755814,13.0666666030884,5.78095483779907,0.0768570229411125,25.9285545349121,0.0,110.360000610352,415.070007324219,2.2693989276886,0.696238338947296,0.601914286613464,1.31902575492859,5.36507940292358,0.914551973342896
-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%29,18.8445701599121,2.89702010154724,4.54321002960205,2.33010578155518,12.4179229736328,0.857142865657806,1.92723095417023,3.62283039093018,1.30397474765778,0.0,0.708503007888794,0.0,1.0,0.25,9.57447910308838,0.486467778682709,4.55821561813354,0.0,0.0,0.206930264830589,7.69438123703003,0.530870735645294,3753.93896484375,6.43694400787354,11.3360910415649,0.482073456048965,-0.231393575668335,1.0,52.1271514892578,3420.6572265625,4.1516056060791,15.4774780273438,0.0,0.0137826073914766,35.8764953613281,8.70614337921143,2.75128197669983,0.0714328810572624,0.333333343267441,55.3923835754395,-0.0387717559933662,0.99232703447342,0.0,6.79236841201782,1601.0,6.87475109100342,534.0,-0.0562202110886574,0.147059231996536,66.8488464355469,10.8713521957397,0.0,0.461538463830948,20.7270412445068,20.3441314697266,0.194404438138008,73.7549896240234,0.0,26.0200004577637,1031.08996582031,4.88291597366333,0.0,0.822453916072845,3.45775604248047,9.0,2.01674127578735
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,6.69023466110229,0.146361693739891,2.0,0.224254429340363,4.30453062057495,0.666666686534882,0.5,0.10611267387867,0.055412694811821,0.0,0.0182291343808174,0.0,1.0,0.0,2.59263896942139,0.16666667163372,1.04044008255005,0.0,0.0,0.102062076330185,1.05473780632019,0.282010853290558,334.605285644531,1.25044357776642,1.04044008255005,0.0589255653321743,-0.122748136520386,0.0,10.8544330596924,156.071792602539,0.451184451580048,4.57369136810303,0.0,-0.139307796955109,10.1630182266235,2.34381866455078,0.235702261328697,0.0192450098693371,0.333333343267441,12.8826694488525,0.0910447984933853,0.120451420545578,0.0,1.43925964832306,88.0,1.65096366405487,69.0,0.0637135580182076,0.00962250493466854,10.9379043579102,1.0,0.0,0.400000005960464,7.11111116409302,2.62074136734009,0.0144337564706802,6.41173124313354,0.0,,124.040000915527,0.805794417858124,0.0,0.846967399120331,0.421376675367355,3.23966932296753,0.184552550315857
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,11.1902341842651,0.595967471599579,5.48096895217896,0.351152956485748,6.4696741104126,1.0,1.50412690639496,0.453180849552155,0.093300461769104,1.0,0.0505434274673462,1.5,1.0,0.16666667163372,4.05002927780151,0.0,2.51063656806946,1.85314404964447,0.0,0.0,3.20971894264221,0.707244455814362,507.818145751953,1.12076044082642,2.57801580429077,0.0,-0.682332277297974,1.0,23.8827476501465,447.389221191406,0.520220041275024,8.77592658996582,0.0,0.625794887542725,24.4017448425293,4.08839130401611,0.343443363904953,0.0,0.0,28.0992603302002,-0.375981628894806,0.358251690864563,0.0186432246118784,2.69294548034668,332.0,0.0,159.0,0.160854041576385,0.0,24.308967590332,0.5,0.0,0.5,14.0,2.0,0.0,20.3976039886475,0.0,87.1600036621094,547.070007324219,1.61650276184082,2.42946577072144,0.928976655006409,0.77428275346756,6.47750854492188,0.567122519016266
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,5.154700756073,0.0,3.0,0.0,2.64273452758789,0.5,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.0,0.5,1.33333337306976,0.333333343267441,1.33333337306976,0.0,0.0,0.0,0.0,0.19309838116169,87.1754302978516,0.0,0.0,0.0,-0.112960740923882,1.0,7.54893827438354,0.0,0.0,3.56256866455078,0.0,0.0317592620849609,5.66418409347534,1.53128433227539,0.0,0.0,0.0,7.43865299224854,-0.015347714535892,0.222420245409012,0.0,1.08548259735107,29.0,0.0,24.0,0.0,0.0,5.32836771011353,1.0,0.0,0.333333343267441,6.0,0.0,0.0322748608887196,0.0,0.0,37.2999992370605,91.0199966430664,0.36509120464325,2.82842707633972,0.651228606700897,0.0,2.22222232818604,0.229144126176834
-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%2C1H3,19.5622673034668,2.05933499336243,4.85492658615112,1.88280165195465,13.5594987869263,1.0,1.98792779445648,2.18212008476257,0.90139901638031,0.0,0.539776146411896,0.16666667163372,0.0,0.25,10.6761751174927,0.690704941749573,5.04940223693848,0.934275984764099,0.0680413842201233,0.578977882862091,8.18496227264404,0.590445935726166,2934.44580078125,6.94765663146973,11.3574256896973,0.822353780269623,-0.346078157424927,2.0,31.8178520202637,2515.52734375,4.18646287918091,15.1631107330322,0.0228217728435993,0.0550541058182716,33.8510971069336,8.78829956054688,3.05641078948975,0.156205251812935,0.0,50.0887145996094,-0.00748017523437738,0.82171767950058,0.0510310381650925,6.45910167694092,2231.0,16.7580299377441,740.0,0.042696014046669,0.142841443419456,52.2511749267578,3.57736825942993,0.0,0.5,21.2403755187988,17.7196140289307,0.164198160171509,44.5907783508301,0.0,67.870002746582,1645.06005859375,4.48398685455322,1.67667174339294,0.87953907251358,2.94642210006714,9.42768573760986,1.6135162115097
-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%2C1-2H3,23.3445701599121,1.61464357376099,7.77520656585693,1.63108313083649,14.4337778091431,0.875,3.42946171760559,1.80683732032776,0.844091057777405,0.0,0.421808898448944,0.608220219612122,0.0,1.19526600837708,10.3331909179688,1.0053938627243,6.20348310470581,2.51648926734924,0.0,0.136082768440247,7.84810161590576,1.03656268119812,2661.71948242188,6.11639213562012,10.9435710906982,0.276854544878006,-0.5497105717659,4.0,49.0001564025879,2440.25073242188,4.14371347427368,16.8212966918945,0.0,0.0704896375536919,39.6269454956055,9.02097034454346,2.80470061302185,0.0481125228106976,0.0,63.1279373168945,0.194837480783463,0.889720618724823,0.0134987309575081,6.38787317276001,2848.0,4.53731298446655,724.0,-0.683186411857605,0.0817336365580559,66.6871337890625,9.6194190979004,0.0,0.466666668653488,27.24609375,16.348331451416,0.135352298617363,62.3091430664062,0.0,95.9700012207031,1279.11999511719,4.08555507659912,3.19724225997925,0.885556697845459,2.47410488128662,11.9234399795532,1.52536106109619
-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%2C1-4H3,14.8889055252075,5.73584890365601,7.37279987335205,3.24008440971375,8.91836261749268,0.800000011920929,1.61782073974609,5.20302581787109,1.84157657623291,1.0,0.96600329875946,1.31556057929993,0.0,0.200000002980232,5.4974422454834,0.117851130664349,3.07915759086609,1.92224907875061,0.0,0.0,3.79847741127014,0.866661727428436,1519.185546875,2.22840571403503,4.12832593917847,0.0,-0.566419005393982,2.0,41.552734375,1433.15270996094,1.44038736820221,13.9392910003662,0.0,0.359758257865906,38.9669189453125,9.76392078399658,0.83536410331726,0.0,0.0,51.7453994750977,-0.214574784040451,2.54792833328247,0.335410207509995,9.78234958648682,738.0,0.685006737709045,251.0,-0.477301210165024,0.0,46.610107421875,1.65096366405487,1.0,0.444444447755814,19.0,3.79021191596985,0.0416666679084301,44.8924179077148,1.0,138.259994506836,1027.08996582031,7.77814102172852,2.60027813911438,0.968198120594025,4.95241498947144,9.83364868164062,4.71259880065918
-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%2C1-2H3,26.2503471374512,3.31564044952393,6.11248207092285,2.83736801147461,16.9853496551514,1.0,4.07515811920166,3.93529915809631,1.75611245632172,0.0,1.09714543819427,0.851422488689423,0.0,0.474957138299942,13.3205003738403,0.834531307220459,7.37378025054932,2.31107211112976,0.0680413842201233,0.442034065723419,12.8745861053467,1.50276494026184,4579.76904296875,9.2979793548584,18.3011455535889,0.912098109722137,-1.14837682247162,3.0,54.7201347351074,4301.78857421875,6.85424518585205,19.422830581665,0.0441941730678082,0.592566967010498,47.707202911377,10.5228281021118,5.41897201538086,0.177202343940735,0.0,78.8950500488281,-0.322976619005203,1.20629966259003,0.0471060611307621,7.98457717895508,4014.0,7.47904920578003,942.0,0.309784680604935,0.289937257766724,81.6365661621094,8.31306457519531,0.0,0.5,28.994083404541,19.9385013580322,0.179244458675385,87.1247100830078,0.0,61.2700004577637,1876.14001464844,5.64628505706787,2.99214935302734,0.79867160320282,4.06683444976807,11.6230964660645,2.29267644882202
-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%29,20.1898708343506,2.03703379631042,5.9903998374939,1.67014670372009,12.6899080276489,0.857142865657806,2.62773132324219,2.33739638328552,0.798663198947906,0.0,0.402688026428223,0.090909093618393,1.0,1.42381393909454,9.34150123596191,0.661163151264191,5.23882532119751,1.35477125644684,0.0,0.151374712586403,8.22649955749512,0.9834765791893,3087.08203125,5.62176132202148,11.8183107376099,0.245216801762581,-0.835586965084076,3.0,39.5745086669922,2934.80493164062,3.29891395568848,15.4010343551636,0.0,0.859729170799255,40.5504531860352,8.21883106231689,1.94333922863007,0.0389581173658371,1.98270320892334,53.8659400939941,-0.780903875827789,0.876264572143555,0.0323152802884579,5.96617937088013,1884.0,3.96540641784668,559.0,0.325235694646835,0.0587199702858925,61.153377532959,5.50270652770996,0.0,0.461538463830948,23.2806129455566,6.484206199646,0.159439206123352,66.054069519043,0.0,149.059997558594,1323.11999511719,4.00885057449341,5.78296089172363,0.848129153251648,2.58945727348328,10.15625,1.61584210395813
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,10.5520420074463,1.24959719181061,3.27272725105286,0.900659799575806,6.66390228271484,0.75,0.846813380718231,1.35759699344635,0.289362192153931,0.0,0.150499880313873,0.0,0.0,0.0,4.26497745513916,0.245234087109566,1.88995587825775,0.0,0.0,0.102062076330185,3.36791276931763,0.251544624567032,1200.06713867188,2.22925329208374,3.96710610389709,0.0589255653321743,-0.114660739898682,1.0,22.8472099304199,1026.28942871094,0.95085734128952,9.16056346893311,0.0,-0.0649284422397614,16.7823848724365,5.13025808334351,0.589024305343628,0.0320750139653683,0.0,21.6682224273682,0.0821291282773018,0.461833924055099,0.0,3.59393000602722,296.0,6.40992593765259,149.0,-0.018947271630168,0.0143443830311298,25.370813369751,1.5,0.0,0.428571432828903,12.0714282989502,6.68071794509888,0.104700192809105,24.3980274200439,0.0,20.3099994659424,602.030029296875,2.16240191459656,2.88449907302856,0.783652007579803,1.51186549663544,5.77777767181396,0.842932224273682
-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%29,9.8449354171753,0.746724545955658,3.70370364189148,0.62962019443512,6.09222412109375,1.0,1.09929239749908,0.744565606117249,0.338086396455765,0.0,0.0813190042972565,0.0,1.0,0.5,3.72395634651184,0.117851130664349,1.64910209178925,0.666666686534882,0.0,0.0680413842201233,2.01554727554321,0.397545427083969,783.669677734375,2.00735235214233,2.54828882217407,0.184195280075073,-0.165969803929329,1.0,23.0361614227295,507.055877685547,1.305624127388,7.83676099777222,0.0,-0.149943381547928,16.2801055908203,4.07906436920166,0.440141081809998,0.0240562614053488,0.0,23.3384037017822,0.153265193104744,0.4567950963974,0.0,3.02866840362549,266.0,2.33481526374817,155.0,-0.0542883723974228,0.0611544251441956,21.4486885070801,2.18224716186523,0.0,0.5,11.0769233703613,7.61591911315918,0.0340206921100616,15.8997507095337,0.0,46.5299987792969,328.040008544922,1.7232232093811,1.70914804935455,0.735369265079498,1.14091062545776,5.02422142028809,0.613013684749603
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,9.13782787322998,0.77232825756073,2.25,0.458048462867737,5.66390228271484,1.0,0.84120112657547,0.638434052467346,0.147138029336929,0.0,0.0412522330880165,0.0,1.0,0.721124768257141,3.71449995040894,0.287863373756409,1.94407677650452,0.0,0.096225045621395,0.219821989536285,2.91585254669189,0.329452127218246,559.824462890625,1.96538686752319,3.52169752120972,0.322104275226593,-0.152269244194031,2.0,15.4033708572388,384.848175048828,0.977339208126068,6.59691476821899,0.0288675129413605,-0.0802217423915863,14.4361352920532,3.43890500068665,0.250682771205902,0.0621898733079433,0.0,19.4878330230713,0.165720090270042,0.274059772491455,0.0,2.29596590995789,193.0,1.31037068367004,109.0,-0.0880926698446274,0.0674257501959801,18.183126449585,0.5,0.0,0.5,10.0833330154419,2.94168281555176,0.0653902590274811,16.5980396270752,0.0,83.870002746582,493.059997558594,1.54469537734985,1.15470051765442,0.923176229000092,0.978368282318115,4.296875,0.610594511032104
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,8.93287467956543,0.359116762876511,3.0,0.78468644618988,6.44948959350586,1.0,0.40824830532074,0.364411175251007,0.286372244358063,,0.160375073552132,0.0,,0.0,4.11615657806396,0.0,0.813052535057068,0.0,0.0,0.20412415266037,1.27903914451599,0.0349450334906578,833.965148925781,2.63299322128296,1.57908487319946,0.144337564706802,-0.0157572962343693,,13.3599882125854,588.9658203125,1.23148417472839,7.27350282669067,0.0,-0.00495727034285665,14.3323707580566,4.32136726379395,0.833333313465118,0.0641500279307365,0.0,17.6647415161133,0.00224458891898394,0.16666667163372,0.0,2.85705089569092,264.0,13.9952611923218,174.0,0.000875008758157492,0.0320750139653683,14.664740562439,0.5,,0.5,9.55102062225342,8.07939052581787,0.0,10.3323707580566,,12.0299997329712,469.010009765625,1.83625328540802,0.0,0.814537286758423,1.20963907241821,5.02422142028809,0.27578341960907
-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%2C1-2H3,16.3804683685303,2.38298010826111,4.5211181640625,1.30102252960205,10.2320175170898,0.833333313465118,2.93835973739624,2.44432497024536,0.637437582015991,0.0,0.396878212690353,0.0,1.0,0.0,7.35629510879517,0.859116733074188,4.7294659614563,0.16666667163372,0.0,0.185395404696465,7.45267724990845,0.653690218925476,2240.36352539062,4.32631683349609,9.36271095275879,0.151623263955116,-0.525439500808716,0.0,28.7750473022461,1944.37084960938,2.51549935340881,12.0025844573975,0.0,0.308598518371582,26.4063720703125,6.57369041442871,1.97535037994385,0.0470227859914303,0.5,44.1802024841309,-0.154609903693199,0.895032346248627,0.0432965308427811,5.12041521072388,1064.0,6.34884834289551,385.0,0.0988806784152985,0.0348516218364239,40.0668334960938,2.06597971916199,0.0,0.454545468091965,18.3402652740479,10.6419916152954,0.329681694507599,41.258659362793,0.0,,982.070007324219,3.36422657966614,2.95115184783936,0.744497060775757,2.23994755744934,7.2664361000061,1.84633195400238
-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%2C1-2H3,23.3445701599121,1.67334222793579,7.77520656585693,1.62229692935944,14.4337778091431,1.0,3.42946171760559,1.86251759529114,0.777594983577728,0.0,0.443226933479309,0.608220219612122,0.0,1.19526600837708,10.3176755905151,1.0053938627243,6.19452524185181,2.51648926734924,0.0,0.136082768440247,7.90492391586304,1.03641247749329,2651.53637695312,6.14559459686279,11.1113996505737,0.276854544878006,-0.550332844257355,4.0,49.0001564025879,2416.46362304688,3.8761990070343,16.8212966918945,0.0,0.0694577023386955,39.6269454956055,9.02097034454346,2.85740089416504,0.0481125228106976,0.0,63.1279373168945,0.209552764892578,0.889720618724823,0.0134987309575081,6.38787317276001,2924.0,4.66856145858765,762.0,-0.626372039318085,0.0817336365580559,66.6871337890625,9.3962516784668,0.0,0.5,27.24609375,16.4123420715332,0.135352298617363,63.9287872314453,0.0,95.9700012207031,1279.11999511719,4.06935214996338,3.16729068756104,0.868807017803192,2.53913331031799,11.9234399795532,1.51725947856903
-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%29,15.1209554672241,1.68115019798279,5.05785131454468,1.53277182579041,9.54444217681885,1.0,1.22447776794434,2.12728905677795,0.855477392673492,0.0,0.431746631860733,0.0,1.0,0.16666667163372,6.23383712768555,0.252697080373764,2.72371745109558,0.0,0.0,0.0680413842201233,4.30002307891846,0.409995883703232,2230.36181640625,3.86135578155518,6.31482791900635,0.135508760809898,-0.245332449674606,1.0,29.98166847229,2142.54907226562,2.59209585189819,12.944260597229,0.0,0.0765572935342789,23.4468479156494,7.25168132781982,1.44309151172638,0.0240562614053488,0.0,30.7475833892822,-0.0837278589606285,0.503632485866547,0.0,4.7013840675354,777.0,6.41050004959106,250.0,0.0726971924304962,0.0447789765894413,37.5338325500488,3.83851957321167,0.0,0.5,18.0499992370605,12.629186630249,0.088229551911354,38.8378868103027,0.0,52.9000015258789,1301.05004882812,3.31982350349426,3.88363003730774,0.695785462856293,2.22554612159729,9.1065092086792,1.15082085132599
-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%2C1-6H3,16.3280620574951,3.06555581092834,5.86419773101807,2.00089740753174,10.2362022399902,1.0,2.78463673591614,2.87281560897827,1.47243213653564,0.0,0.670631468296051,0.0,0.0,0.0,6.8190450668335,0.433012694120407,3.62196135520935,0.0,0.0,0.151374712586403,5.3214430809021,0.264223396778107,2097.32397460938,3.79928302764893,5.6287989616394,0.284787505865097,-0.130347147583961,0.0,23.1344566345215,1786.96923828125,2.91221451759338,15.2253408432007,0.0,-0.121629260480404,24.1627388000488,8.71005249023438,1.50770425796509,0.0582068078219891,0.0,34.8269233703613,0.126548826694489,2.23130679130554,0.25,8.23207950592041,1212.0,8.41708183288574,437.0,0.00228667072951794,0.11590538173914,31.2182064056396,2.26617860794067,0.0,0.5,18.3402652740479,12.8862371444702,0.25,27.4982776641846,0.0,,2674.02001953125,4.46923065185547,6.22988271713257,0.641213655471802,3.48198366165161,7.71349859237671,2.30519413948059
-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%29,12.1817979812622,1.14153695106506,4.81663513183594,0.838843941688538,7.46465682983398,0.800000011920929,1.90403020381927,1.02706205844879,0.592630088329315,0.0,0.202830567955971,0.0,0.0,0.0,4.63336229324341,0.0,2.39749026298523,0.0,0.0,0.0680413842201233,3.52449893951416,0.453916877508163,1277.3681640625,2.39183592796326,3.75694727897644,0.164266422390938,-0.367327481508255,0.0,25.8726825714111,1132.23889160156,1.90850913524628,10.3901281356812,0.0,0.345910608768463,19.7797756195068,5.5685772895813,0.875172734260559,0.020833333954215,4.0612621307373,30.235387802124,-0.34142929315567,1.04173386096954,0.125,4.39143514633179,456.0,0.142857149243355,214.0,0.174907580018044,0.0433563962578773,26.4238719940186,1.5,0.0,0.444444447755814,14.0625,1.63976919651031,0.0,28.9024486541748,0.0,84.2699966430664,849.070007324219,2.19350671768188,2.13413596153259,0.875072181224823,1.47768831253052,6.07438039779663,0.906518399715424
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,10.8639612197876,4.97582483291626,7.03999996185303,4.66457080841064,6.6819806098938,0.800000011920929,0.926776707172394,4.23374700546265,3.33097386360168,1.0,2.44410824775696,0.5,0.0,0.0,3.3409903049469,0.0,1.43566012382507,0.0,0.0,0.0,2.31066012382507,0.323851048946381,1077.31469726562,1.24371838569641,1.73299515247345,0.0,-0.247291162610054,0.0,39.5826110839844,950.176452636719,0.728553414344788,12.3679056167603,0.0,0.179173097014427,35.3139381408691,10.1785268783569,0.426776707172394,0.0,0.0,42.5378799438477,-0.112907931208611,2.19089031219482,0.335410207509995,10.1363344192505,356.0,2.70865225791931,180.0,-0.0558276250958443,0.0,35.5415649414062,0.0,1.0,0.444444447755814,14.0,0.0,0.0,32.2320251464844,2.0,110.959999084473,842.059997558594,7.97686815261841,0.0,0.787085592746735,6.64284229278564,8.31999969482422,3.29203581809998
-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%29,19.4827632904053,2.46924066543579,6.26086950302124,1.67344260215759,12.1124105453491,0.857142865657806,3.02683663368225,2.59573793411255,0.956637501716614,0.0,0.519754827022552,0.0,0.0,0.200000002980232,8.60481262207031,0.635670959949493,4.82877683639526,0.0,0.0,0.151374712586403,7.25403928756714,0.322954326868057,2852.98608398438,5.08890151977539,9.82612419128418,0.282404571771622,-0.165367648005486,2.0,28.268913269043,2658.35693359375,3.20279884338379,16.5122680664062,0.0,-0.0327445641160011,28.5227279663086,8.94314670562744,2.118647813797,0.0518340393900871,0.0,42.1005973815918,0.110887348651886,1.94124782085419,0.223606795072556,7.67917585372925,1705.0,6.37440586090088,538.0,-0.0961226150393486,0.0936713963747025,44.2630577087402,5.44454526901245,0.0,0.461538463830948,22.2908096313477,15.0729455947876,0.211340844631195,43.6504020690918,0.0,49.4099998474121,2375.0400390625,4.18027067184448,8.51844596862793,0.758459031581879,2.80828523635864,9.46745586395264,2.01114583015442
-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%29,15.9493827819824,0.76693993806839,6.57439422607422,1.01166152954102,10.5628814697266,0.857142865657806,1.47839784622192,0.719523727893829,0.466844409704208,0.0,0.20211660861969,0.16666667163372,2.0,0.125,6.84043979644775,0.0,2.29958534240723,1.07456994056702,0.0,0.16666667163372,3.61627101898193,0.545628249645233,1527.96325683594,4.02635478973389,4.28365278244019,0.260110020637512,-0.497649103403091,0.0,25.8178520202637,1334.82568359375,2.68086767196655,12.2241535186768,0.0,0.366854697465897,25.6572933197021,6.50499582290649,1.54020321369171,0.0555555559694767,0.16666667163372,35.0917282104492,-0.153221637010574,0.465428918600082,0.0,4.43130016326904,1221.0,7.10457706451416,458.0,0.0559629127383232,0.0639632046222687,31.6538467407227,3.73671245574951,0.0,0.461538463830948,18.3402652740479,13.166036605835,0.0,31.0374031066895,0.0,83.6399993896484,1059.06005859375,2.66047382354736,2.26892328262329,0.70957213640213,1.70881175994873,9.33333301544189,0.624083042144775
-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%2C1H3,17.7862453460693,0.89466255903244,9.33333301544189,1.71282732486725,11.55774974823,1.0,1.08861255645752,0.784355700016022,0.997945070266724,0.0,0.587372779846191,0.25,3.0,1.18558597564697,7.17444276809692,0.310875236988068,2.53502583503723,2.21305155754089,0.096225045621395,0.248005643486977,3.32755064964294,0.743053436279297,1283.88391113281,3.22343325614929,3.77308320999146,0.302175432443619,-0.245461076498032,1.0,28.6468143463135,1117.74987792969,1.98290681838989,14.8610677719116,0.0555555559694767,-0.271552234888077,26.6567363739014,9.37305450439453,1.21033012866974,0.0817654132843018,0.0,33.7595710754395,0.193350970745087,0.434377789497375,0.0,6.68467664718628,1888.0,15.9496774673462,669.0,-0.0558077432215214,0.0768247172236443,34.8611717224121,4.32963848114014,0.0,0.5,22.0416660308838,9.08999061584473,0.0723477751016617,28.5377655029297,0.0,,2812.06005859375,4.4690318107605,0.3462053835392,0.679792821407318,2.88983988761902,13.2366228103638,0.792209148406982
-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%2C1-5H3,14.4662551879883,2.32910418510437,4.79500532150269,1.20343482494354,8.97400569915771,0.800000011920929,1.75290930271149,1.64248430728912,0.83614456653595,1.0,0.445198744535446,1.5,0.0,0.0,6.28090620040894,0.0833333358168602,3.41257619857788,0.0,0.0,0.0680413842201233,4.89655876159668,0.630293905735016,1531.06286621094,2.89340496063232,4.87741279602051,0.155437618494034,-0.594588577747345,0.0,34.1815376281738,1379.46630859375,2.20523023605347,13.6243352890015,0.0,0.608582198619843,34.3502769470215,8.54900932312012,1.25327742099762,0.0144337564706802,0.5,43.5255737304688,-0.537240862846375,1.25119972229004,0.111803397536278,6.87244129180908,714.0,0.814325273036957,263.0,0.347196072340012,0.0267812851816416,40.5818176269531,1.5,1.0,0.444444447755814,17.0526313781738,3.68766331672668,0.0223606806248426,37.3143653869629,0.0,,1179.07995605469,4.94086647033691,3.75565123558044,0.808659493923187,2.33266687393188,7.69526624679565,2.28161263465881
-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%2C1-3H3,16.6564903259277,1.24769401550293,5.5,1.35917091369629,11.16823387146,0.833333313465118,1.07690334320068,1.31916546821594,0.665517926216125,0.0,0.344294875860214,0.57235711812973,0.0,0.0,7.71204233169556,0.337673097848892,2.97524309158325,0.825481832027435,0.0,0.16666667163372,4.52046394348145,0.578891754150391,2086.00805664062,4.72638130187988,6.08625745773315,0.249296993017197,-0.294385731220245,1.0,26.4578647613525,1840.04382324219,2.80187892913818,13.4061155319214,0.0,-0.0486200042068958,26.7122039794922,7.13197898864746,1.79787456989288,0.0555555559694767,0.0,34.2655754089355,0.0168191213160753,0.475062340497971,0.0,4.82536888122559,1234.0,10.1172294616699,411.0,0.157876223325729,0.072648748755455,38.7602233886719,5.47991371154785,0.0,0.454545468091965,19.3263893127441,15.3845834732056,0.0889378562569618,37.5345993041992,0.0,57.1199989318848,1343.05004882812,3.31057119369507,4.02949333190918,0.869755446910858,2.13542151451111,10.0957336425781,1.01732325553894
-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%2C1-4H3,13.5960121154785,1.91710007190704,4.89795923233032,1.13548028469086,8.56332206726074,0.800000011920929,1.5391491651535,1.33725345134735,0.719065248966217,1.0,0.464937120676041,1.85314404964447,0.0,0.0,5.762855052948,0.0,2.90192127227783,0.0,0.0,0.0680413842201233,4.04285860061646,0.703675091266632,1234.77587890625,2.90325617790222,4.09754276275635,0.144337564706802,-0.591143727302551,0.0,33.596019744873,1109.45446777344,2.05535864830017,12.5853700637817,0.0,0.528901278972626,33.5159034729004,8.03929996490479,1.38643383979797,0.0144337564706802,0.5,41.8570594787598,-0.573728740215302,1.08899080753326,0.111803397536278,6.29980134963989,624.0,0.766309440135956,246.0,0.481390625238419,0.0219913199543953,37.747444152832,1.5,1.0,0.444444447755814,16.0555553436279,4.24583578109741,0.0,34.4238166809082,0.0,,919.080017089844,4.40957260131836,2.74012207984924,0.801019847393036,1.98976969718933,7.55555534362793,1.9523332118988
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,10.1044483184814,0.219351127743721,9.91735553741455,0.400243699550629,6.16390228271484,1.0,0.696923434734344,0.134424358606339,0.178874224424362,0.0,0.109655700623989,0.0,1.0,0.0,2.77887463569641,0.0,0.696923434734344,0.5,0.0,0.0,0.637136876583099,0.393509566783905,451.86328125,1.17099392414093,0.594861328601837,0.0,-0.335675239562988,0.0,15.2689142227173,403.141906738281,0.555325210094452,8.7854232788086,0.0,0.228386446833611,13.8272018432617,4.67400217056274,0.449384272098541,0.0,0.0,15.5458631515503,-0.133871123194695,0.357052594423294,0.0,3.16958594322205,326.0,3.38654565811157,182.0,0.0970382541418076,0.0,12.8269233703613,0.0,0.0,0.5,13.0,1.85053586959839,0.0,11.5224494934082,0.0,45.060001373291,868.039978027344,1.44579076766968,0.57235711812973,0.763907432556152,0.800631642341614,8.59171581268311,0.281341820955276
-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%2C3-6H2,12.6733617782593,0.582626938819885,5.01760005950928,0.820564091205597,8.1850700378418,0.800000011920929,0.833333313465118,0.633457720279694,0.435204148292542,0.0,0.221346363425255,0.0,2.0,0.890898704528809,4.98015975952148,0.25,1.93999695777893,0.868474066257477,0.0,0.0680413842201233,2.45438528060913,0.452524721622467,1106.29382324219,3.00026297569275,3.31736469268799,0.135508760809898,-0.139201119542122,2.0,21.592321395874,916.787536621094,2.12685418128967,9.12686347961426,0.0,-0.201133251190186,19.9338550567627,5.05559730529785,1.35029375553131,0.0240562614053488,0.0,24.9300384521484,0.185668662190437,0.242897748947144,0.0,3.16002416610718,556.0,6.00548505783081,233.0,-0.107257477939129,0.0326073467731476,26.5386943817139,1.65096366405487,0.0,0.444444447755814,15.0588235855103,8.56995296478271,0.0294329449534416,23.7087574005127,0.0,95.8600006103516,689.070007324219,1.95212042331696,0.0,0.751343667507172,1.23621702194214,8.16326522827148,0.482632219791412
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,6.97469139099121,1.64560723304749,1.24099719524384,1.49891066551208,4.86017322540283,0.666666686534882,0.622008442878723,1.70644152164459,0.654291927814484,0.0,0.352175980806351,0.0,0.0,0.0,3.47673320770264,0.0833333358168602,1.23289024829865,0.0,0.096225045621395,0.315641134977341,2.06390786170959,0.0788777470588684,900.668579101562,2.23297476768494,2.40370297431946,0.398271471261978,-0.0670983344316483,0.0,22.6154937744141,452.048797607422,1.11094164848328,6.95313692092896,0.0883883461356163,0.0322421565651894,16.3417263031006,4.46010112762451,0.679283082485199,0.248425260186195,0.0,29.0266227722168,-0.00359984207898378,0.723287105560303,0.0,4.12341165542603,108.0,3.96540641784668,87.0,-0.000906560278963298,0.27322855591774,18.011510848999,1.88988161087036,0.0,0.400000005960464,6.69421482086182,5.24148273468018,0.0510310381650925,11.1755409240723,1.0,79.9300003051758,234.029998779297,2.80100440979004,0.0,0.843248665332794,2.28867197036743,2.55999994277954,1.08230459690094
-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%2C1-2H2,14.2151784896851,15.621696472168,1.27999997138977,4.55907297134399,8.68641090393066,0.75,2.68506097793579,24.7674980163574,3.02201986312866,0.0,1.58294546604156,0.5,0.0,0.0,9.30235195159912,2.39035105705261,8.81329822540283,1.0,0.0833333358168602,0.599595069885254,15.4800176620483,0.576154470443726,5719.56689453125,5.66476678848267,25.0794887542725,2.0660080909729,-0.269755870103836,1.0,73.7276840209961,3216.63842773438,4.1942982673645,13.964129447937,0.0729166641831398,0.220078513026237,41.0438079833984,8.01819896697998,2.62153148651123,0.559097230434418,0.0,78.3642349243164,-0.249364987015724,2.58697009086609,0.324377715587616,8.38204193115234,552.0,0.333333343267441,233.0,-0.13114607334137,2.00970911979675,150.923797607422,3.30192732810974,0.0,0.428571432828903,13.9591836929321,3.61440801620483,2.7034707069397,116.366928100586,0.0,52.5999984741211,387.100006103516,8.65906715393066,0.0,0.601404964923859,6.34332323074341,3.79985380172729,9.08245372772217
-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%29,20.3111896514893,2.12308406829834,6.25,1.62744808197021,13.2420206069946,1.0,2.81438660621643,2.16368913650513,0.92382663488388,0.0,0.474924474954605,0.333333343267441,1.0,1.42381393909454,9.37035274505615,0.428855359554291,4.5581202507019,1.40261256694794,0.144337564706802,0.234708055853844,7.99364805221558,0.937405407428741,2982.59912109375,5.36668014526367,10.3198261260986,0.405420333147049,-0.605405449867249,3.0,40.2145195007324,2940.3896484375,3.72085690498352,15.5755205154419,0.0481125228106976,0.329416751861572,42.0518951416016,9.08284759521484,2.05632495880127,0.0662677958607674,2.38110160827637,54.3676795959473,-0.195908635854721,1.03127980232239,0.0361295826733112,6.9802942276001,2166.0,4.62235593795776,642.0,-0.171052351593971,0.09514681994915,56.9344596862793,6.65250492095947,0.0,0.5,22.6800003051758,12.0524072647095,0.120112083852291,64.0801010131836,0.0,144.960006713867,1548.10998535156,4.45881652832031,3.20187377929688,0.777336597442627,2.91389632225037,9.87128162384033,1.5876008272171
-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%2C1-4H3,17.7422771453857,4.07311487197876,5.25,2.78211879730225,11.4191637039185,0.857142865657806,2.07172155380249,4.07837963104248,1.99843728542328,1.0,1.25908553600311,1.47470700740814,0.0,0.0,7.88268327713013,0.27578341960907,3.9933443069458,0.689297556877136,0.096225045621395,0.259679704904556,6.89803838729858,0.847825825214386,2251.8583984375,4.58843755722046,8.11601543426514,0.4231236577034,-0.593276083469391,1.0,40.7304763793945,2099.09521484375,3.51067733764648,16.3997764587402,0.0527046285569668,0.409922629594803,41.3741683959961,11.0057945251465,2.48788237571716,0.115565717220306,0.333333343267441,54.9052658081055,-0.496214866638184,1.51140880584717,0.111803397536278,8.6869421005249,1417.0,1.69931519031525,479.0,0.368841022253036,0.192579939961433,53.6489486694336,4.08755731582642,1.0,0.461538463830948,20.3136005401611,6.61022710800171,0.110842280089855,55.4028015136719,0.0,,2257.10009765625,6.5478982925415,3.81720590591431,0.80502849817276,5.16771030426025,9.08734703063965,2.61995220184326
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,9.61288452148438,1.03849744796753,6.25,0.196669667959213,5.51516723632812,1.0,1.49578189849854,0.300362586975098,0.120067939162254,0.0,0.0668714940547943,0.0,1.0,0.0,3.20450711250305,0.0,1.94990611076355,0.5,0.0,0.0,1.55556845664978,0.290997445583344,582.986389160156,0.719861328601837,0.837906002998352,0.0,-0.213393092155457,0.0,20.3966674804688,389.864227294922,0.615999102592468,8.55198383331299,0.0,0.0626395270228386,16.0557765960693,4.66511678695679,0.31856843829155,0.0,0.333333343267441,21.5552196502686,0.0446662381291389,1.64897918701172,0.353553384542465,4.09999752044678,233.0,0.0,135.0,-0.0251282285898924,0.0,16.3555641174316,0.0,0.0,0.5,12.0,0.333333343267441,0.0,12.0512313842773,1.0,79.4800033569336,493.049987792969,2.37295699119568,0.961124539375305,0.87090128660202,0.442390441894531,5.61224508285522,1.82388865947723
-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%2C1-4H3,5.98312759399414,0.088967464864254,2.55999994277954,0.185819894075394,3.78769373893738,1.0,0.577350258827209,0.0860826075077057,0.0298142395913601,0.0,0.0,0.0,1.0,0.25,2.30453038215637,0.0,0.81649661064148,0.0,0.0,0.0833333358168602,0.760079681873322,0.409628808498383,212.157257080078,1.30473780632019,1.13807117938995,0.16666667163372,-0.317817628383636,1.0,26.1166439056396,53.5209732055664,0.333333343267441,3.94355487823486,0.0,0.284503877162933,23.6932239532471,2.00511074066162,0.0,0.0166666675359011,1.0,39.5535697937012,-0.255518347024918,0.115470051765442,0.0,1.24973106384277,499.0,0.0,222.0,0.0617328770458698,0.01490711979568,37.7505989074707,2.38110160827637,0.0,0.5,13.4320983886719,1.70914804935455,0.0,34.6328277587891,0.0,,953.070007324219,0.6363884806633,4.05589056015015,0.968308925628662,0.31819424033165,4.59183692932129,0.118306443095207
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,3.5773503780365,0.0,,0.0,1.73205077648163,1.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.193335801362991,0.0,0.0,0.0,0.0,-0.145001843571663,2.0,49.5814971923828,0.0,0.0,2.78045749664307,0.0,0.0483339503407478,26.5859260559082,1.60356748104095,0.0,0.0,0.0,5.32340717315674,0.0,0.0,0.0,0.327326834201813,9.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,57.2000007629395,3.03999996185303,0.0,0.0,,0.0,1.33333337306976,0.0
-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%2C1-5H3,16.3698787689209,2.01285099983215,5.0,1.37451136112213,9.57360458374023,0.800000011920929,2.87395310401917,2.40606212615967,0.86203408241272,0.0,0.395332753658295,0.0,0.0,1.44224953651428,6.52206563949585,0.816289365291595,4.61527395248413,0.0,0.0,0.0555555559694767,5.68533277511597,0.174059242010117,2112.72265625,4.10508346557617,8.55862236022949,0.131211519241333,-0.00600162800401449,4.0,25.1778411865234,1962.6748046875,3.448486328125,12.9665775299072,0.0,-0.068744421005249,23.878604888916,6.81359148025513,1.5655118227005,0.020833333954215,0.0,35.206787109375,-0.0349917598068714,1.80359256267548,0.25,6.10735082626343,860.0,0.814325273036957,279.0,0.0696978643536568,0.0394672341644764,37.5400085449219,4.64039134979248,0.0,0.444444447755814,19.0476188659668,6.73137187957764,0.303791433572769,40.3938865661621,0.0,80.3099975585938,1344.06994628906,3.35925102233887,6.42411088943481,0.874878644943237,1.82914900779724,7.51300716400146,2.04905915260315
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,12.1817979812622,4.73431158065796,3.76923084259033,2.86309313774109,7.54215383529663,0.800000011920929,1.53326976299286,2.88943338394165,2.40738558769226,1.0,1.74768614768982,0.650697648525238,0.0,0.0,5.5490779876709,0.117851130664349,3.23994326591492,0.57235711812973,0.096225045621395,0.232307806611061,3.72170567512512,0.716129004955292,1393.51989746094,2.1934506893158,2.95650362968445,0.300349175930023,-0.558658480644226,1.0,43.8515243530273,1041.43579101562,1.46130645275116,12.3805389404297,0.079056940972805,0.404795527458191,40.168758392334,9.28397274017334,0.777895987033844,0.120451420545578,0.0,56.9230194091797,-0.377963572740555,2.52608823776245,0.335410207509995,10.0856027603149,471.0,0.0,220.0,0.273106426000595,0.159559890627861,42.0769119262695,0.5,1.0,0.444444447755814,14.0625,0.81649661064148,0.0395284704864025,33.4333229064941,2.0,,601.099975585938,8.24663734436035,1.22054314613342,0.572973072528839,4.28214693069458,6.07438039779663,4.84628915786743
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,8.26758480072021,0.453245371580124,2.21453285217285,0.483134061098099,5.27438688278198,1.0,0.606493055820465,0.409003227949142,0.205387279391289,0.0,0.0588427148759365,0.25,0.0,0.0,3.57280492782593,0.117851130664349,1.51372230052948,0.0,0.0,0.0680413842201233,1.93947446346283,0.322332561016083,633.414123535156,1.80933880805969,2.29637384414673,0.164266422390938,-0.169906988739967,0.0,12.9089260101318,351.588073730469,0.996030151844025,6.6258978843689,0.0,-0.0237864553928375,12.494553565979,3.25145387649536,0.336787670850754,0.0240562614053488,0.0,15.660737991333,-0.00238554505631328,0.210300281643867,0.0,2.10788059234619,154.0,1.65096366405487,101.0,0.0848810449242592,0.0335307456552982,16.214204788208,1.65096366405487,0.0,0.5,9.09090900421143,5.85380077362061,0.0196418557316065,10.7710237503052,0.0,44.4799995422363,374.029998779297,1.44064462184906,1.91031968593597,0.802670478820801,0.8184415102005,4.13265323638916,0.428021252155304
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,4.99156379699707,0.0258198883384466,3.0,0.0,2.80806040763855,1.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,3.0,0.908560276031494,1.39384686946869,0.0,0.577350258827209,0.0,0.0,0.0,0.288675129413605,0.285273432731628,72.5615386962891,0.0,0.0,0.0,-0.0475455746054649,0.0,8.32340717315674,14.5547018051147,0.0,3.33320450782776,0.0,-0.142636716365814,5.99627590179443,1.707151055336,0.0,0.0,0.0,6.32836771011353,0.0,0.129099443554878,0.0,1.01897192001343,31.0,0.5,29.0,0.0475455746054649,0.0,6.21312189102173,0.0,0.0,0.5,6.0,2.0,0.0,1.77446901798248,0.0,60.689998626709,139.029998779297,0.421498209238052,0.0,0.775057971477509,0.0577350258827209,3.20000004768372,0.115470051765442
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,9.09601211547852,0.747986555099487,2.47933888435364,0.984832167625427,6.36017322540283,0.75,0.622008442878723,0.831622838973999,0.444089740514755,0.0,0.233293190598488,0.0,0.0,0.0,4.29345321655273,0.0833333358168602,1.29197371006012,0.0,0.0,0.185395404696465,1.99603021144867,0.0253396593034267,1067.81201171875,2.78210639953613,2.63352584838867,0.190371423959732,-0.00823045987635851,0.0,20.7127532958984,752.191955566406,1.44117164611816,7.83004570007324,0.0,-0.00412112940102816,15.9517374038696,4.54899740219116,0.93403172492981,0.0598527938127518,0.0,21.9034748077393,-0.000300812884233892,0.355648905038834,0.0,3.31280851364136,246.0,12.5845041275024,153.0,-1.72765703609912e-05,0.0614234358072281,19.9034748077393,1.65096366405487,0.0,0.428571432828903,9.55102062225342,11.6507186889648,0.0277777779847383,15.9034748077393,0.0,0.0,373.010009765625,2.166836977005,0.0,0.728773057460785,1.48893344402313,4.48148155212402,0.582054376602173
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,6.85337114334106,1.45725953578949,1.70414197444916,1.30242133140564,4.19837713241577,0.666666686534882,0.760079681873322,2.01772618293762,0.48155152797699,0.0,0.0750000029802322,0.0,0.0,0.0,2.86036610603333,0.16666667163372,1.47827804088593,0.0,0.0,0.0680413842201233,1.55802857875824,0.190474957227707,775.884399414062,1.33160018920898,2.07593297958374,0.20412415266037,-0.196756392717361,0.0,21.9754829406738,266.856079101562,0.504473328590393,7.25813055038452,0.0,0.204911604523659,15.0064668655396,4.15748739242554,0.0680413842201233,0.0612372420728207,0.0,24.8281326293945,-0.139732643961906,0.717130899429321,0.0,3.81346583366394,84.0,0.5,67.0,0.0392120629549026,0.197474494576454,20.6834526062012,0.0,1.0,0.400000005960464,7.11111116409302,1.0,0.237170830368996,6.11346435546875,1.0,,289.040008544922,2.96736240386963,0.70710676908493,0.646025955677032,1.64274454116821,2.72222232818604,1.64162218570709
-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%2C1-2H3,23.7943172454834,2.15611481666565,8.56123638153076,2.0341055393219,15.8674125671387,1.0,2.20076751708984,2.15424823760986,1.02680778503418,0.0,0.661011695861816,0.400594353675842,0.0,0.0,10.747706413269,0.328567415475845,4.16750335693359,0.650697648525238,0.0,0.268728733062744,7.20991086959839,0.85607236623764,3115.00561523438,6.92393779754639,8.89297485351562,0.286244958639145,-0.534995079040527,1.0,39.4619522094727,2985.16015625,4.2248272895813,18.1510906219482,0.0,0.110706396400928,38.6543998718262,10.348219871521,3.40835618972778,0.087630569934845,0.0,54.977783203125,0.0960428789258003,0.953950762748718,0.0,7.60285806655884,3560.0,17.0665702819824,941.0,-0.163972795009613,0.0678500458598137,55.2004165649414,10.4581613540649,0.0,0.5,27.5853061676025,27.529483795166,0.144641861319542,59.1391677856445,0.0,68.5500030517578,2308.07006835938,4.87599515914917,4.67043685913086,0.963615715503693,3.37387704849243,13.9212312698364,1.62817847728729
-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%29,16.0707035064697,1.55750012397766,5.23497915267944,1.91517984867096,11.2203464508057,1.0,1.23537516593933,1.7655074596405,1.04157376289368,0.0,0.609499275684357,0.0,1.0,0.0,7.90702104568481,0.164266422390938,2.61323666572571,0.0,0.144337564706802,0.268728733062744,3.92775464057922,0.228339523077011,2204.17333984375,4.84985828399658,5.35637760162354,0.321465760469437,-0.20555467903614,0.0,32.2071990966797,2097.15576171875,2.9264874458313,13.7845706939697,0.144337564706802,0.16498389840126,28.1147556304932,8.4379014968872,1.97881758213043,0.124402515590191,0.0,39.2013206481934,-0.0706994757056236,0.646476864814758,0.0,6.37643671035767,1237.0,19.9065036773682,446.0,-0.00650440948083997,0.143401682376862,36.3954162597656,2.63399767875671,0.0,0.5,17.8111991882324,18.7114505767822,0.063900962471962,33.9416809082031,0.0,35.8300018310547,1610.0400390625,4.52580499649048,0.0,0.739306092262268,3.17376780509949,8.90909099578857,1.20494639873505
-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%2C1-3H3,21.3969764709473,3.23703503608704,5.43751811981201,2.39987826347351,13.5307292938232,0.875,3.59247779846191,3.61398553848267,1.27447426319122,0.0,0.664167106151581,0.0,0.0,0.0,10.4508361816406,1.13732385635376,6.52909851074219,0.5,0.496193736791611,1.07641398906708,7.91972541809082,0.583863437175751,2876.21630859375,5.90348052978516,10.0690298080444,1.38176369667053,-0.341768890619278,1.0,42.767822265625,2563.14892578125,3.8605170249939,17.1422424316406,0.407229274511337,0.0362757034599781,35.6933670043945,9.66043758392334,2.57428812980652,0.550671100616455,0.0,55.925708770752,0.0457729212939739,1.81872248649597,0.180165395140648,8.30781841278076,2490.0,11.7522029876709,719.0,0.0524527989327908,0.586182355880737,61.0287780761719,8.04298305511475,0.0,0.466666668653488,23.6586894989014,18.6765785217285,0.374760419130325,48.9697494506836,0.0,26.2999992370605,1997.06005859375,5.83561897277832,5.86913633346558,0.885329306125641,3.5653920173645,9.24038028717041,3.09238886833191
-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%29,10.9996356964111,1.37711954116821,2.24000000953674,1.15106785297394,7.09222412109375,0.75,1.27157127857208,1.59996509552002,0.612984657287598,0.0,0.373950779438019,0.0,1.0,0.5,5.21746969223022,0.303080826997757,2.62310361862183,0.0,0.0,0.12359693646431,4.58098888397217,0.339297860860825,1624.51525878906,3.54362607002258,6.3558669090271,0.321635603904724,-0.13661926984787,1.0,32.3344345092773,1187.94128417969,2.18626070022583,8.87986373901367,0.0,-0.00148902332875878,20.9000301361084,4.82013893127441,1.60719788074493,0.0394672341644764,0.0,32.7441596984863,-0.165257200598717,0.600024223327637,0.0,3.79642915725708,334.0,2.40685200691223,169.0,0.219339579343796,0.0965886190533638,36.2423324584961,7.03056669235229,0.0,0.428571432828903,11.484375,10.3580589294434,0.0849360674619675,37.762939453125,0.0,50.189998626709,231.050003051758,2.50419282913208,0.0,0.879010319709778,1.75336956977844,4.47258996963501,1.02386450767517
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,12.3449354171753,2.73961186408997,3.49519896507263,1.7229015827179,7.4148325920105,1.0,1.80055010318756,3.03362774848938,0.954301357269287,1.0,0.489313811063766,1.5,0.0,0.0,5.65634155273438,0.284517794847488,3.75468635559082,0.0,0.0,0.0555555559694767,4.28588771820068,0.504551112651825,1490.85278320312,2.6831591129303,5.41668701171875,0.205950379371643,-0.385308176279068,0.0,53.2398338317871,1102.97241210938,1.53990840911865,12.3475112915039,0.0,0.310848027467728,36.0421905517578,7.66249656677246,0.797337174415588,0.020833333954215,0.0,50.1037330627441,-0.241101905703545,1.4627867937088,0.111803397536278,6.97092723846436,434.0,0.333333343267441,194.0,-0.0259905904531479,0.0793735086917877,57.1789360046387,3.30192732810974,1.0,0.5,14.0625,5.65685415267944,0.145718693733215,49.269718170166,0.0,69.5899963378906,336.079986572266,5.08245897293091,1.48600459098816,0.768239140510559,2.40399289131165,5.55765581130981,2.77381730079651
-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%2C1-3H3,14.8449354171753,3.92145895957947,4.79500532150269,2.41595697402954,8.53752899169922,1.0,3.33321189880371,5.52895736694336,1.37274444103241,0.0,0.431366205215454,0.0,0.0,0.5,5.90552663803101,0.934867918491364,4.77382040023804,0.0,0.0,0.0833333358168602,5.46258783340454,0.416964501142502,2880.67236328125,3.52311825752258,8.59252643585205,0.131445854902267,-0.359250247478485,2.0,50.4519729614258,2615.27783203125,1.87506985664368,13.2579307556152,0.0,0.250029951334,37.1067924499512,7.40593099594116,0.97091519832611,0.0277777779847383,0.0,77.688591003418,0.0220525972545147,2.69251680374146,0.326488703489304,7.9176812171936,664.0,3.30192732810974,239.0,-0.319171071052551,0.0402003787457943,52.1278686523438,0.333333343267441,0.0,0.5,17.0526313781738,5.65685415267944,0.411673933267593,61.1453018188477,1.0,74.3000030517578,682.090026855469,4.49834871292114,1.56827390193939,0.857017993927002,3.18651390075684,6.18549346923828,2.97250461578369
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,8.22576808929443,0.5,2.25,0.829344630241394,5.96632671356201,0.75,0.333333343267441,0.513200223445892,0.320750147104263,0.0,0.185185179114342,0.0,0.0,0.0,3.96632647514343,0.0833333358168602,0.942809045314789,0.0,0.0,0.20412415266037,1.5,0.0,853.910400390625,2.55807828903198,1.88561809062958,0.117851130664349,0.0,0.0,12.0,564.817626953125,1.17851126194,6.77350282669067,0.0,0.0,13.0,4.07136726379395,0.833333313465118,0.0641500279307365,0.0,16.0,0.0,0.16666667163372,0.0,2.73205089569092,198.0,15.6903028488159,140.0,0.0,0.0320750139653683,14.0,1.0,0.0,0.428571432828903,8.59171581268311,9.4902057647705,0.0277777779847383,10.0,0.0,0.0,397.0,1.88091146945953,0.0,0.727493643760681,1.26120591163635,4.296875,0.38490018248558
-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,14.2067422866821,3.14166283607483,3.19113564491272,2.29146075248718,8.81940460205078,1.0,2.16865420341492,4.27630472183228,1.36948323249817,0.0,0.630745947360992,0.0,0.0,0.5,7.05129194259644,0.814938127994537,4.73345041275024,0.0,0.0,0.138888895511627,6.60638332366943,0.269040733575821,3100.12768554688,4.00021934509277,9.3353271484375,0.319444447755814,-0.0588252022862434,2.0,57.5277061462402,2486.38891601562,2.62926650047302,12.6832818984985,0.0,-0.0105730900540948,36.2593193054199,7.31895685195923,1.21674132347107,0.0486111119389534,0.0,54.3958778381348,-0.0523757971823215,1.2711638212204,0.0361295826733112,6.39008474349976,672.0,4.67853116989136,294.0,-0.0357447862625122,0.144516557455063,71.5430374145508,4.86291837692261,0.0,0.5,15.3900003433228,12.8784227371216,0.344117164611816,63.2122230529785,0.0,42.5200004577637,334.070007324219,4.74743032455444,0.0,0.950754046440125,3.12286019325256,5.78000020980835,2.61526226997375
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,4.40577745437622,0.0662912577390671,0.979591846466064,0.0441941730678082,2.8938467502594,0.5,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.64384686946869,0.0,0.40824830532074,0.0,0.144337564706802,0.144337564706802,0.433012694120407,0.143685355782509,56.8419914245605,0.288675129413605,0.0,0.0,-0.117957346141338,0.0,7.43995237350464,0.0,0.0,3.20710682868958,0.0441941730678082,0.0580769814550877,7.19091415405273,1.70710682868958,0.0,0.0220970865339041,1.88988161087036,8.77232265472412,-0.0119623141363263,0.0625,0.0,1.03033006191254,26.0,0.0,29.0,0.0,0.0,2.52617335319519,0.0,0.0,0.333333343267441,4.16666650772095,0.5,0.0,0.0,0.0,59.939998626709,114.040000915527,0.566941738128662,0.0,0.510035157203674,0.309359222650528,1.63265311717987,0.0754441767930984
-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%2C1-4H3,17.6898708343506,2.27691268920898,5.25,1.75979053974152,11.4515962600708,1.0,1.56160545349121,2.77243638038635,0.862528026103973,0.0,0.442169219255447,0.0,0.0,0.200000002980232,8.31307792663574,0.472972095012665,3.85157823562622,0.63245552778244,0.0,0.170103460550308,6.32007503509521,0.47928249835968,2769.869140625,4.93246650695801,9.33304405212402,0.24753525853157,-0.287081509828568,2.0,26.6833953857422,2663.30249023438,2.80748152732849,14.5752172470093,0.0,0.0442177765071392,26.8269233703613,7.95386600494385,1.69267928600311,0.0561312772333622,0.0,37.1551361083984,0.105088397860527,0.768739402294159,0.0,5.86566495895386,1272.0,9.75809478759766,393.0,-0.207697778940201,0.081551268696785,41.9304084777832,7.93769073486328,0.0,0.5,20.3136005401611,15.8459873199463,0.153112486004829,42.9856605529785,0.0,46.6100006103516,1752.0400390625,4.0768575668335,8.3903112411499,0.820362150669098,2.85160541534424,9.62975788116455,1.55912888050079
-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%2C1-5H3,15.6209554672241,3.02158188819885,4.48753452301025,2.27676701545715,9.79351234436035,1.0,2.66697072982788,3.72413420677185,1.34954237937927,0.0,0.770153105258942,0.0,0.0,0.0,6.59728097915649,0.377425491809845,3.36804533004761,0.0,0.0,0.157617628574371,6.18960809707642,0.344526380300522,2840.16064453125,4.33900594711304,8.21323013305664,0.217914864420891,-0.317677438259125,1.0,28.9821853637695,2676.76123046875,3.03930711746216,14.1458425521851,0.0,0.348924964666367,27.0011444091797,8.16397380828857,1.81222486495972,0.0753762871026993,0.0,41.3305969238281,-0.321390956640244,1.81046080589294,0.223606795072556,7.26056241989136,896.0,6.94562911987305,328.0,0.138178169727325,0.0980376005172729,41.669361114502,2.38110160827637,0.0,0.5,17.3553714752197,6.86852598190308,0.152476251125336,52.1485710144043,1.0,,1605.05004882812,3.91461849212646,5.34176588058472,0.791184365749359,3.3371479511261,7.05078125,1.69068372249603
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,14.3449354171753,1.47910904884338,5.26748991012573,0.703836143016815,8.3458833694458,0.800000011920929,1.71404576301575,1.45696127414703,0.260260671377182,1.0,0.0721140950918198,1.5,0.0,0.16666667163372,6.04111909866333,0.343418926000595,4.03797245025635,1.85314404964447,0.0,0.0,5.15534400939941,0.790020704269409,1202.4013671875,1.70899748802185,5.29368352890015,0.0,-0.699491560459137,2.0,35.5955009460449,1037.49133300781,0.845798909664154,12.2077178955078,0.0,0.554194211959839,30.5196666717529,6.15796089172363,0.34145912528038,0.0,0.0,38.3351058959961,-0.275440156459808,0.583911240100861,0.0186432246118784,4.08172750473022,636.0,0.5,236.0,0.0548286810517311,0.0,44.899040222168,2.38110160827637,0.0,0.444444447755814,18.0,2.0800838470459,0.106562986969948,40.577320098877,0.0,74.879997253418,990.080017089844,3.01976370811462,4.07289791107178,0.640239417552948,1.50707244873047,8.22684288024902,1.36288523674011
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,7.65685415267944,0.0,2.72108840942383,0.364276707172394,4.91421365737915,1.0,0.0,0.0,0.213388353586197,,0.119638346135616,0.0,,1.44224953651428,1.95710682868958,0.0,0.0,0.0,0.0,0.0,0.0,0.115718580782413,302.890960693359,0.728553414344788,0.0,0.0,0.00488941185176373,,16.8178520202637,253.846069335938,0.426776707172394,7.24264049530029,0.0,-0.00726375402882695,15.5462341308594,4.37132024765015,0.239276692271233,0.0,0.0,21.5420475006104,-0.00685753207653761,0.0,0.0,2.56066012382507,240.0,1.65096366405487,123.0,-0.0708917006850243,0.0,21.4876613616943,1.65096366405487,,0.5,11.0769233703613,5.85380077362061,0.0,18.0132789611816,,68.2799987792969,205.059997558594,1.43566012382507,1.5,0.554322719573975,0.70710676908493,4.48148155212402,0.0
-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%2C2H3,13.4996356964111,2.03949403762817,2.65927982330322,1.15123641490936,8.37002754211426,1.0,2.06008291244507,2.04670238494873,0.687051653862,0.0,0.300581455230713,0.0,0.0,0.25,6.6889796257019,0.508714139461517,4.36548757553101,0.81649661064148,0.0680413842201233,0.359561771154404,7.37328433990479,0.511789619922638,1987.9072265625,3.71452355384827,9.29910278320312,0.773125171661377,-0.339242994785309,2.0,36.1089019775391,1607.66259765625,2.57059955596924,10.9562530517578,0.0228217728435993,0.205278247594833,24.7303981781006,5.80018472671509,1.28520858287811,0.0900989770889282,0.0,41.0687408447266,-0.179456248879433,1.01448941230774,0.0589255653321743,4.82022571563721,559.0,1.79389321804047,232.0,0.167134791612625,0.161493748426437,42.2349891662598,3.78929138183594,0.0,0.5,14.4099721908569,8.26637077331543,0.0951062366366386,46.5964393615723,0.0,,478.059997558594,3.0411159992218,2.28830480575562,0.890839517116547,2.11012005805969,5.17479181289673,1.50785207748413
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,10.5520420074463,0.661310255527496,2.99432897567749,0.636608183383942,6.70190715789795,0.75,0.743570029735565,0.67640632390976,0.255171269178391,0.0,0.105044350028038,0.200000002980232,0.0,0.200000002980232,4.62456274032593,0.248005643486977,2.08355402946472,1.26491105556488,0.0,0.0833333358168602,3.09615325927734,0.562051951885223,945.112548828125,2.44273996353149,4.18144035339355,0.096225045621395,-0.391043871641159,2.0,17.0978755950928,727.098876953125,1.28027105331421,7.9423942565918,0.0,0.231138527393341,15.9925518035889,3.96034336090088,0.625942349433899,0.0277777779847383,0.0,20.8773059844971,-0.0625985562801361,0.227670907974243,0.0,2.52874708175659,295.0,3.96540641784668,148.0,-0.306934177875519,0.0277777779847383,23.3209190368652,3.96540641784668,0.0,0.428571432828903,12.0714282989502,6.87156677246094,0.0448895953595638,21.9851036071777,0.0,52.5999984741211,394.040008544922,1.73768270015717,2.41710042953491,0.740261197090149,1.05902874469757,5.77777767181396,0.529799103736877
-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%2C1-4H3,17.6459007263184,3.20906567573547,3.48559665679932,2.60080742835999,11.2469244003296,1.0,2.5618588924408,3.76379776000977,1.26147377490997,0.0,0.640010058879852,0.0,0.0,0.57235711812973,8.84245777130127,0.651942789554596,5.07075834274292,0.94494080543518,0.560343742370605,1.28804743289948,8.04023265838623,0.584840416908264,2348.41088867188,5.57721090316772,10.8286571502686,1.81203305721283,-0.402944058179855,3.0,27.4578647613525,1987.71032714844,3.40310382843018,14.8477916717529,0.435180127620697,0.391086637973785,28.1590156555176,8.64708709716797,2.07975745201111,0.656768620014191,0.0,41.0956039428711,-0.524561107158661,1.77415037155151,0.16666667163372,7.86386108398438,1415.0,4.20253658294678,489.0,0.385595083236694,0.746890723705292,42.4799346923828,8.0873851776123,0.0,0.5,18.7810649871826,12.2891416549683,0.28924697637558,41.3605308532715,0.0,,2049.05004882812,5.32120132446289,6.70091533660889,0.751234650611877,3.65830731391907,6.95749998092651,2.71335363388062
-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%2C1-2H3,14.7946825027466,0.659422278404236,6.54934597015381,0.969862282276154,9.70190715789795,0.857142865657806,0.743570029735565,0.714704036712646,0.51934140920639,,0.285608470439911,0.200000002980232,,0.200000002980232,5.86270046234131,0.248005643486977,1.94548285007477,1.26491105556488,0.0,0.0833333358168602,3.09814167022705,0.545336365699768,1391.48449707031,3.31807971000671,4.37448453903198,0.096225045621395,-0.363818198442459,,23.0978755950928,1276.85510253906,2.07509207725525,12.1850347518921,0.0,0.193818584084511,21.9925518035889,7.13541078567505,1.24196720123291,0.0277777779847383,0.0,27.5414905548096,-0.032525472342968,0.227670907974243,0.0,4.52452898025513,912.0,10.3424243927002,370.0,-0.324566423892975,0.0277777779847383,29.9851036071777,3.96540641784668,,0.461538463830948,18.0499992370605,11.9466505050659,0.0448895953595638,31.3134708404541,,52.5999984741211,1384.0400390625,2.82898664474487,1.24957597255707,0.629424393177032,1.61302578449249,10.6875,0.505391359329224
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,6.69023466110229,0.51089733839035,2.0,0.478822350502014,4.30453062057495,0.666666686534882,0.5,0.42459636926651,0.165337100625038,,0.0740740746259689,0.0,,0.0,2.59263896942139,0.16666667163372,1.04044008255005,0.0,0.0,0.102062076330185,1.05473780632019,0.00105927919503301,456.686920166016,1.25044357776642,1.04044008255005,0.0589255653321743,-0.000127162595163099,,9.0,221.348648071289,0.451184451580048,5.96410179138184,0.0,-0.000321628234814852,9.0,3.35405921936035,0.235702261328697,0.0320750139653683,0.0,11.0,-7.63912903494202e-05,0.38490018248558,0.0,2.56538414955139,88.0,6.08364343643188,69.0,-4.38154120274703e-06,0.0185185186564922,9.0,1.0,,0.400000005960464,7.11111116409302,4.74510288238525,0.096225045621395,5.0,,0.0,369.0,1.46623921394348,2.82842707633972,0.844657778739929,0.837939083576202,3.23966932296753,0.636894524097443
-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%2C1-2H3,17.0351696014404,8.11710739135742,4.15879011154175,5.38505029678345,10.9696741104126,1.0,1.8616201877594,9.18538093566895,3.0725269317627,1.0,1.9056715965271,0.5,0.0,0.25,7.97059869766235,0.396546006202698,4.20811891555786,0.666666686534882,0.0641500279307365,0.339392274618149,7.82165241241455,0.660801112651825,3078.14526367188,5.01232719421387,10.2687397003174,0.61687445640564,-0.436413943767548,2.0,52.0765380859375,2891.2958984375,3.20632028579712,16.0133018493652,0.0279508493840694,0.348392695188522,46.0888442993164,11.7314939498901,2.10454869270325,0.0990118458867073,0.0,64.5331802368164,-0.323000848293304,2.71467137336731,0.335410207509995,11.2075834274292,1137.0,4.79883480072021,370.0,0.0578402876853943,0.149724587798119,70.0726699829102,5.67623996734619,1.0,0.5,19.3263893127441,10.4794273376465,0.129439666867256,77.1226654052734,1.0,,1175.08996582031,9.11801624298096,1.4485410451889,0.6833536028862,8.16128063201904,8.39273357391357,4.62140369415283
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,9.46410179138184,2.87501883506775,1.5625,0.860857665538788,5.46410179138184,0.25,1.15470051765442,3.63859963417053,0.383553832769394,,0.0962037816643715,0.0,,0.0,4.97606754302979,0.666666686534882,3.64273452758789,0.0,0.0,0.0370370373129845,4.97606754302979,0.226349651813507,1551.85754394531,1.65868926048279,7.01965713500977,0.222222223877907,-0.00179769203532487,,51.3382377624512,752.326538085938,0.829344630241394,9.11668109893799,0.0,-0.111216224730015,22.0907783508301,4.55834054946899,0.222222223877907,0.015625,0.0,38.1815567016602,-0.0553342513740063,0.764585077762604,0.0,3.80834031105042,174.0,0.0,102.0,-4.31625630881172e-06,0.0955731347203255,77.8965454101562,9.1254653930664,,0.200000002980232,10.0833330154419,0.0,0.384815126657486,58.8057632446289,,20.2299995422363,37.060001373291,3.44343066215515,0.0,0.396095722913742,1.72171533107758,3.3950617313385,2.30384564399719
-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%2C1H3,17.9075660705566,0.91174066066742,8.04432106018066,2.14270162582397,12.2027082443237,1.0,1.04676640033722,1.05323600769043,1.32538497447968,0.0,0.808563590049744,0.0,0.0,0.0,7.56434059143066,0.136082768440247,2.0790114402771,0.5,0.0,0.170103460550308,3.39598774909973,0.371731102466583,2254.20166015625,4.75929832458496,4.77781057357788,0.214363172650337,-0.22589910030365,1.0,41.1094207763672,2111.78051757812,3.21978902816772,15.9834108352661,0.0,0.0709676966071129,32.9799423217773,10.0000715255737,2.07538032531738,0.0465087704360485,1.0,45.446174621582,-0.0253239423036575,0.446607679128647,0.0,7.13174057006836,1822.0,15.3729782104492,644.0,0.0204473026096821,0.0455132834613323,42.7784309387207,4.30178546905518,0.0,0.5,21.3017749786377,13.3140439987183,0.0318100564181805,44.2700233459473,1.0,,1801.06005859375,4.68397998809814,0.434940010309219,0.934870839118958,3.18412828445435,12.3984375,0.696404218673706
-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%2C1-3H3,14.5351696014404,1.55945336818695,4.02337455749512,1.35410368442535,9.66823387145996,1.0,1.06423509120941,1.59715485572815,0.606803238391876,0.0,0.360864609479904,0.0,0.0,0.0,7.08762788772583,0.368390560150146,3.0638473033905,0.333333343267441,0.0,0.151374712586403,4.69571876525879,0.351166874170303,1945.18884277344,3.96349763870239,6.01356649398804,0.251375645399094,-0.18556934595108,1.0,21.9089260101318,1607.04577636719,2.37198972702026,12.2967262268066,0.0,-0.0768917500972748,22.4948310852051,7.10161924362183,1.69774210453033,0.0518340393900871,0.0,30.7124824523926,0.173260554671288,0.496786832809448,0.0,4.74789190292358,832.0,9.66308879852295,327.0,-0.0799171626567841,0.0675251036882401,34.4866714477539,4.50879764556885,0.0,0.5,16.3718814849854,14.1664810180664,0.0889354944229126,29.8229217529297,0.0,29.5400009155273,1384.03002929688,3.47625875473022,3.60365414619446,0.814818501472473,2.33170771598816,7.85204076766968,1.15595817565918
-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%2C1-2H3,19.2254047393799,1.782719373703,5.75778532028198,2.1231734752655,13.1177234649658,1.0,1.49379348754883,1.9645448923111,1.13411295413971,0.0,0.695627570152283,0.434126824140549,0.0,0.0,9.59919834136963,0.337267220020294,3.75809693336487,0.458566069602966,0.0,0.253436774015427,5.59574365615845,0.711455285549164,3135.26538085938,6.24378967285156,7.62748765945435,0.325880169868469,-0.409012377262115,1.0,38.1706161499023,2883.888671875,3.96862125396729,16.1613292694092,0.0,-0.0707837417721748,33.7749366760254,9.06597995758057,2.87758421897888,0.0974775850772858,0.0,46.2801399230957,0.278423577547073,0.710176825523376,0.0,6.50876235961914,1836.0,15.5708599090576,523.0,-0.245933249592781,0.0998776853084564,49.722240447998,6.64349460601807,0.0,0.5,21.7027339935303,23.84543800354,0.0883537232875824,44.6050262451172,0.0,,1899.06005859375,4.69231748580933,2.85837030410767,0.810360252857208,3.0910267829895,10.6837606430054,1.4532151222229
-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%2C1-4H3,14.4138488769531,2.09784436225891,4.23140478134155,1.62706816196442,9.061279296875,1.0,1.09599566459656,2.8262927532196,0.77486264705658,0.0,0.346379935741425,0.0,0.0,0.0,6.10669851303101,0.328294843435287,2.84527063369751,0.200000002980232,0.0,0.0680413842201233,5.04876184463501,0.434747338294983,2248.52416992188,3.70714950561523,7.59963750839233,0.155437618494034,-0.221941351890564,1.0,28.6216793060303,2160.61840820312,2.11238074302673,12.8283252716064,0.0,-0.0808344781398773,22.446569442749,7.05207300186157,1.07599794864655,0.0240562614053488,0.0,29.0003128051758,0.173467963933945,0.613974988460541,0.0,4.90519046783447,656.0,4.37048530578613,231.0,-0.14359675347805,0.0518248938024044,37.5887413024902,4.88359355926514,0.0,0.5,17.0526313781738,11.2832078933716,0.135511517524719,39.3945808410645,0.0,29.5400009155273,1339.0400390625,3.4034059047699,6.07466793060303,0.675000190734863,2.44951915740967,8.32320022583008,1.34450352191925
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,10.6986703872681,3.47051763534546,4.15224933624268,0.728197395801544,5.74914741516113,1.0,2.49692630767822,3.11068367958069,0.27329483628273,1.0,0.0,1.5,0.0,0.0,3.98449015617371,0.61237245798111,3.93712306022644,1.5,0.0,0.0,3.31286859512329,0.739598512649536,851.012023925781,1.17221164703369,3.70475006103516,0.0,-0.663879036903381,1.0,123.689979553223,579.505065917969,0.433012694120407,11.5772085189819,0.0,0.540416538715363,37.9461097717285,5.68663454055786,0.0,0.0,0.0,95.7728805541992,-0.281187504529953,3.33353495597839,0.747574687004089,6.61643362045288,248.0,0.0,114.0,-0.161739096045494,0.0,131.981796264648,0.0,0.0,0.5,13.0,0.0,1.32844984531403,65.9625015258789,0.0,54.5699996948242,205.089996337891,4.15257549285889,0.5,0.75237900018692,1.05312252044678,4.48148155212402,5.41833448410034
-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%2C1-2H3,21.1814346313477,2.70376133918762,5.82579278945923,2.31452298164368,13.7344188690186,0.875,2.70853662490845,3.17473649978638,1.10724103450775,0.0,0.525345504283905,0.200000002980232,0.0,0.0,9.9403142929077,0.483302026987076,4.8864049911499,0.534522473812103,0.496193736791611,1.1016058921814,7.09278106689453,0.631684482097626,2703.07104492188,6.40257167816162,9.59420013427734,1.40459990501404,-0.288121998310089,1.0,48.6109466552734,2595.4443359375,3.88840484619141,17.2459125518799,0.407229274511337,-0.061634935438633,37.3119049072266,9.64611625671387,2.62241744995117,0.576754927635193,0.0,58.3771896362305,0.16561795771122,1.84618031978607,0.16666667163372,8.33999919891357,2425.0,10.2044124603271,703.0,-0.136566579341888,0.640931010246277,52.5467910766602,9.42908191680908,0.0,0.466666668653488,23.6586894989014,19.6294040679932,0.225947737693787,55.7862701416016,0.0,59.3199996948242,1589.06994628906,5.13575649261475,3.86244177818298,0.898213744163513,3.31092739105225,10.0799999237061,2.49684023857117
-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%29,15.7316865921021,1.86974239349365,4.05000019073486,1.28845059871674,9.79060173034668,1.0,2.06331372261047,1.92393565177917,0.822535634040833,0.0,0.364492654800415,0.0,1.0,0.696238338947296,6.91688203811646,0.37306547164917,3.65136551856995,0.0,0.078567422926426,0.315898060798645,6.79193878173828,0.574943542480469,2192.85986328125,4.12562656402588,8.59389019012451,0.603152692317963,-0.414250105619431,2.0,39.8288803100586,2039.75610351562,3.07228994369507,12.8896455764771,0.0353553406894207,0.399855703115463,28.2292327880859,6.92212057113647,1.65272998809814,0.0882791131734848,0.0,44.6234588623047,-0.441376090049744,0.995753526687622,0.0,5.62123441696167,915.0,1.98270320892334,333.0,0.21503446996212,0.145135462284088,44.5125389099121,6.05824279785156,0.0,0.5,17.3553714752197,9.84980869293213,0.0752226859331131,56.1704788208008,0.0,,805.080017089844,3.12200856208801,2.97564768791199,0.90858119726181,2.39520812034607,7.05078125,1.27205157279968
-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%2C1-5H3,14.4662551879883,2.66581845283508,5.47919130325317,1.54264938831329,8.8979959487915,0.800000011920929,1.91957592964172,2.37209272384644,0.986797273159027,1.0,0.517177760601044,1.5,0.0,0.0,5.50829362869263,0.16666667163372,3.01612949371338,0.0,0.0,0.0680413842201233,4.7674298286438,0.543546617031097,1459.27624511719,3.09187316894531,5.52602338790894,0.155437618494034,-0.45906063914299,0.0,33.8215484619141,1386.63256835938,2.04244256019592,13.7544717788696,0.0,0.413914769887924,33.8517189025879,8.89717674255371,1.26112627983093,0.0144337564706802,0.5,43.4697799682617,-0.362432897090912,1.44108521938324,0.111803397536278,7.16955280303955,720.0,0.646330416202545,266.0,0.218080326914787,0.0286596473306417,41.4071273803711,2.94168281555176,1.0,0.444444447755814,17.0526313781738,3.08086538314819,0.0577350258827209,41.7638168334961,0.0,95.370002746582,1258.06994628906,4.55974721908569,5.53954696655273,0.699872076511383,3.38412761688232,7.69526624679565,1.90711963176727
-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-1,8.31999111175537,0.554693698883057,5.32544374465942,1.13808786869049,5.07829809188843,999.0009765625,1.76478433609009,0.536377310752869,0.371736943721771,0.0,0.190688937902451,0.0,0.0,1.5,2.62579250335693,0.0,1.00310969352722,0.0,0.0,0.102062076330185,1.82685959339142,0.285632908344269,630.869201660156,1.57320654392242,2.03098368644714,0.0721687823534012,-0.250372052192688,2.0,23.4749336242676,481.382598876953,0.679412364959717,6.29649066925049,0.0,0.156504809856415,20.9488468170166,4.2467188835144,0.378354996442795,0.102062076330185,0.0,20.9859600067139,-0.0299727711826563,0.216596737504005,0.0,3.08376145362854,11000000512.0,6.08364343643188,525163488.0,-0.0174537599086761,0.0510310381650925,14.6682167053223,0.0,0.0,0.999000012874603,12.0,3.04182171821594,0.0,14.4983072280884,0.0,77.6100006103516,397.059997558594,2.16354775428772,0.0,0.800820112228394,1.64193844795227,4.88888883590698,0.370999544858932
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,10.4413108825684,7.34266519546509,3.96000003814697,3.38220000267029,6.69961881637573,1.0,1.13090085983276,6.21160078048706,1.82041966915131,1.0,1.00565886497498,0.0,0.0,0.0,4.21332597732544,0.0,1.93680453300476,0.0,0.0,0.102062076330185,2.85430860519409,0.152647241950035,1269.15893554688,2.0809338092804,2.7887110710144,0.0721687823534012,-0.083590880036354,0.0,32.6803894042969,1019.22009277344,0.98559856414795,11.0003433227539,0.0,0.0125428251922131,31.7858638763428,9.00868606567383,0.594861328601837,0.0320750139653683,0.0,41.3203964233398,-0.0109102427959442,3.39741611480713,0.580947518348694,10.2958879470825,316.0,7.15874099731445,170.0,0.00173615640960634,0.039283711463213,34.0891990661621,0.0,1.0,0.5,12.0714282989502,3.44160127639771,0.0,27.1707897186279,1.0,76.4300003051758,659.039978027344,8.20757389068604,0.447213590145111,0.849363029003143,5.65989065170288,5.77777767181396,5.49251508712769
-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%29,11.3804693222046,1.20997631549835,3.49519896507263,1.46519470214844,7.7708568572998,0.800000011920929,0.811611413955688,1.28226053714752,0.568450570106506,0.0,0.28918269276619,0.0,1.0,0.0,5.33859014511108,0.19245009124279,1.87561523914337,0.25,0.0,0.185395404696465,2.97497844696045,0.322891980409622,1459.92895507812,3.08332085609436,3.57279539108276,0.203614637255669,-0.164527058601379,0.0,24.036678314209,1111.70959472656,1.59447717666626,9.82838535308838,0.0,-0.0672471523284912,21.6682167053223,6.05270099639893,0.992761492729187,0.0945750176906586,0.0,29.3897457122803,0.0325915552675724,0.379690766334534,0.0,4.45836496353149,459.0,6.45515155792236,238.0,0.109154462814331,0.10809437930584,31.3908805847168,3.14734530448914,0.0,0.444444447755814,12.4567470550537,8.00344467163086,0.0931186228990555,21.8246440887451,1.0,,660.039978027344,3.29184412956238,1.70914804935455,,2.21097350120544,6.07438039779663,0.94354808330536
-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%29,18.4219207763672,2.86790466308594,3.80580282211304,2.84948754310608,12.4904022216797,0.857142865657806,1.97935700416565,3.53887033462524,1.86750531196594,0.0,1.21023750305176,0.0,1.0,0.94494080543518,9.78349113464355,0.63663649559021,4.92870712280273,0.0,0.0,0.375888139009476,7.74906301498413,0.659746408462524,3467.37353515625,6.77823734283447,11.5133409500122,0.775881409645081,-0.242021694779396,2.0,30.9054145812988,3099.75439453125,5.23650789260864,14.9495706558228,0.0,-0.129058614373207,32.0737266540527,9.3375186920166,3.99460816383362,0.215902388095856,0.0,45.2606315612793,-0.146106049418449,0.95981878042221,0.0,7.38068819046021,1601.0,10.8488063812256,558.0,0.288331657648087,0.357806622982025,53.0220603942871,10.7566661834717,0.0,0.461538463830948,19.3222351074219,20.277099609375,0.193468108773232,52.8895721435547,0.0,,2159.07006835938,5.49305438995361,0.897316217422485,0.820107638835907,3.94646501541138,7.78799343109131,2.15444278717041
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,9.3804693222046,1.87841093540192,1.64828300476074,2.56391787528992,6.94948959350586,0.75,0.605498850345612,2.6114501953125,1.51187324523926,0.0,1.03820252418518,0.0,0.0,0.0,5.39393424987793,0.191638320684433,1.82649207115173,0.0,0.0,0.222222223877907,3.26907587051392,0.162430375814438,1684.17346191406,4.10802173614502,4.82355833053589,0.371211022138596,-0.0821050181984901,0.0,14.7199764251709,1126.13073730469,2.5777428150177,8.96549510955811,0.0,-0.0609587766230106,16.9971122741699,6.16923141479492,1.87205219268799,0.136803403496742,0.0,23.3294811248779,0.0812335163354874,0.381720691919327,0.0,4.78169775009155,271.0,14.8473701477051,170.0,-0.0232678279280663,0.205669313669205,23.0247287750244,1.0,0.0,0.428571432828903,9.2421875,8.50282955169678,0.104056939482689,16.6647415161133,0.0,,1114.02001953125,3.91961240768433,0.0,0.740889847278595,3.16491675376892,3.86776852607727,1.10406935214996
-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%2C1-2H3,16.3280620574951,2.17081260681152,4.30839014053345,1.94318199157715,10.335259437561,1.0,2.07462286949158,2.56192755699158,1.28193199634552,0.0,0.651617705821991,0.0,1.0,0.333333343267441,7.67780923843384,0.733301997184753,4.58840990066528,0.81649661064148,0.0,0.16666667163372,6.98256731033325,0.402813315391541,2865.59838867188,4.49943161010742,9.56938934326172,0.25,-0.179166406393051,1.0,110.83959197998,2612.85302734375,3.01444935798645,15.3877849578857,0.0,-0.100788466632366,35.6337203979492,8.3789529800415,1.9277560710907,0.0555555559694767,0.0,58.7098159790039,0.129028648138046,1.32889437675476,0.0279508493840694,7.00961065292358,993.0,8.69190216064453,337.0,0.0135192386806011,0.136886715888977,63.1484680175781,3.91424512863159,0.0,0.5,18.3402652740479,15.5898456573486,0.145252838730812,51.2867317199707,0.0,46.5299987792969,1059.05004882812,4.21947526931763,2.92173647880554,0.730208575725555,2.61257028579712,7.71349859237671,1.93664383888245
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,11.1902341842651,0.579788684844971,5.48096895217896,0.340150713920593,6.4696741104126,1.0,1.50412690639496,0.43774488568306,0.0879847630858421,1.0,0.0461396239697933,1.85314404964447,0.0,0.16666667163372,4.05002927780151,0.0,2.51063656806946,2.42946577072144,0.0,0.0,3.20971894264221,0.831988573074341,467.021514892578,1.12076044082642,2.57801580429077,0.0,-0.763272225856781,2.0,24.2972278594971,411.927642822266,0.520220041275024,8.69799613952637,0.0,0.666885256767273,24.7335586547852,4.01046085357666,0.343443363904953,0.0,0.0,28.4861698150635,-0.412969946861267,0.348629206418991,0.0186432246118784,2.63429951667786,332.0,0.0,159.0,0.215046420693398,0.0,24.47487449646,0.5,0.0,0.5,14.0,2.0,0.0,20.7845134735107,0.0,80.870002746582,494.070007324219,1.57733941078186,2.42946577072144,0.761939764022827,0.75281822681427,6.47750854492188,0.552688717842102
-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%29,15.0541954040527,0.0777510553598404,19.0588226318359,1.3459450006485,9.62589740753174,0.888888895511627,0.81649661064148,0.0549782998859882,0.863338470458984,0.0,0.547972500324249,0.0,0.0,0.0,4.31294870376587,0.0,0.577350258827209,0.5,0.0,0.0,0.40824830532074,0.376236647367477,825.555358886719,1.90647447109222,0.288675129413605,0.0,-0.257107794284821,1.0,22.6289024353027,776.777709960938,1.25969266891479,12.8791284561157,0.0,0.106714904308319,20.6610164642334,7.83915185928345,0.828237235546112,0.0,0.0,23.0168952941895,-0.029239559546113,0.155502110719681,0.0,5.21602916717529,1296.0,19.1782283782959,500.0,-0.0077746300958097,0.0,18.1627388000488,0.0666666701436043,0.0,0.470588237047195,20.0,3.66455483436584,0.0,17.1627388000488,0.0,88.1999969482422,2120.05004882812,3.191890001297,0.5,0.86368876695633,2.08023023605347,15.3900003433228,0.109956599771976
-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%2C2-6H3,16.6543369293213,3.13606452941895,3.75308632850647,1.94815766811371,10.1956129074097,1.0,2.4996120929718,3.37407088279724,0.93906831741333,0.0,0.461349844932556,0.0,0.0,0.16666667163372,7.43176794052124,0.55313503742218,4.51125478744507,0.70710676908493,0.574761152267456,1.19974839687347,6.90394163131714,0.415267020463943,1998.67712402344,4.42717266082764,8.90266704559326,1.58842551708221,-0.191579267382622,2.0,24.3234062194824,1837.05407714844,2.44903612136841,14.025710105896,0.458260327577591,0.0566780343651772,24.3283672332764,7.71570062637329,1.5067173242569,0.636521816253662,0.0,34.7670211791992,-0.150567620992661,1.81525766849518,0.16666667163372,7.16413450241089,1112.0,1.44224953651428,413.0,0.108615897595882,0.697323858737946,34.6530113220215,9.35554885864258,0.0,0.5,18.3402652740479,9.47784423828125,0.311660498380661,35.4274826049805,0.0,43.3699989318848,1747.03002929688,4.71444368362427,10.9791650772095,0.833785891532898,3.07025861740112,6.85714292526245,2.77576041221619
-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%2C1-2H3,19.8635959625244,0.883155941963196,8.09951305389404,1.24787724018097,12.7910432815552,1.0,2.59413981437683,0.870188176631927,0.628140270709991,0.0,0.361430644989014,0.608220219612122,0.0,0.0,8.64403343200684,0.599679350852966,4.1889476776123,0.825481832027435,0.0,0.16666667163372,4.94328117370605,0.888810396194458,1778.56481933594,4.8188362121582,5.85124635696411,0.218443363904953,-0.519438922405243,1.0,34.963996887207,1533.22863769531,3.2749879360199,14.9542226791382,0.0,0.0494445040822029,32.4023704528809,8.43760871887207,2.24048924446106,0.0492943525314331,0.0,49.2327117919922,0.0263792183250189,0.572224676609039,0.0134987309575081,5.73746776580811,2356.0,8.97106170654297,754.0,0.0218576788902283,0.0422228537499905,45.8591232299805,3.43569183349609,0.0,0.5,23.2806129455566,14.4580173492432,0.0553561411798,39.268424987793,0.0,57.6500015258789,1602.07995605469,3.49682211875916,2.03771543502808,0.754840075969696,2.00204133987427,11.2534627914429,0.878164649009705
-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%29,20.0267333984375,1.94524192810059,6.77953815460205,1.61581027507782,12.7623872756958,1.0,2.52571153640747,2.07078218460083,0.833499372005463,0.0,0.437546759843826,0.090909093618393,1.0,1.42381393909454,8.6237850189209,0.428855359554291,4.28867101669312,1.35477125644684,0.0,0.151374712586403,7.63889122009277,0.927502512931824,2935.6591796875,5.2673864364624,10.0953178405762,0.254045605659485,-0.677612900733948,3.0,46.9272727966309,2834.44995117188,3.36389565467834,15.4249572753906,0.0,0.595542311668396,42.0036354064941,8.62839984893799,2.05769515037537,0.0422115363180637,2.38110160827637,56.650691986084,-0.673881828784943,0.854319393634796,0.0361295826733112,6.10556173324585,1958.0,3.80727863311768,594.0,0.336980193853378,0.0666891485452652,60.8938331604004,5.50270652770996,0.0,0.5,23.2806129455566,9.51453399658203,0.120112083852291,70.6746368408203,0.0,,1147.11999511719,3.94491815567017,2.2487781047821,0.859574496746063,2.69532346725464,10.6837606430054,1.43145215511322
-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%29,19.3196258544922,1.95552241802216,6.26086950302124,1.64937102794647,12.2623872756958,0.857142865657806,2.52571153640747,2.08239483833313,0.816033720970154,0.0,0.393464684486389,0.090909093618393,1.0,1.42381393909454,8.52371883392334,0.428855359554291,4.35770654678345,1.35477125644684,0.0,0.151374712586403,7.58908128738403,0.958904266357422,2829.662109375,5.13594055175781,9.99205493927002,0.254045605659485,-0.79074764251709,3.0,38.5745086669922,2677.94946289062,3.26269459724426,14.7140941619873,0.0,0.756403386592865,39.3842658996582,8.19360637664795,1.85989797115326,0.0486111119389534,3.63872194290161,51.8659400939941,-0.682878851890564,0.838079810142517,0.0323152802884579,5.99102210998535,1753.0,3.96540641784668,542.0,0.253541797399521,0.0766307339072227,56.3227310180664,5.50270652770996,0.0,0.461538463830948,22.2908096313477,6.484206199646,0.114717841148376,61.3842811584473,0.0,,1466.11999511719,3.98130059242249,4.031494140625,0.599923312664032,2.70116305351257,9.97229957580566,1.44807934761047
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,9.8031187057495,0.819384932518005,2.53439998626709,1.0926661491394,6.91501474380493,1.0,0.469416111707687,0.943503081798553,0.547699630260468,0.0,0.304065406322479,0.0,0.0,0.0,4.65166854858398,0.136082768440247,1.38068211078644,0.0,0.0,0.151374712586403,2.42886900901794,0.0859493538737297,1254.86938476562,3.22507834434509,3.37284302711487,0.251375645399094,-0.0323376543819904,0.0,14.7199764251709,893.270324707031,1.9576632976532,8.03301525115967,0.0,-0.0379227101802826,15.498556137085,4.83316898345947,1.31503546237946,0.0518340393900871,0.0,19.6647415161133,0.033585824072361,0.227670907974243,0.0,3.24216079711914,303.0,11.5796747207642,181.0,-0.00319017819128931,0.0697323083877563,19.8585433959961,2.38110160827637,0.0,0.5,10.5155553817749,11.696270942688,0.0448895953595638,15.664740562439,0.0,38.0499992370605,659.02001953125,2.24942445755005,0.0,0.767044842243195,1.58639764785767,5.18559551239014,0.559204041957855
-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%2C1H3,17.3196258544922,2.31763672828674,4.41145849227905,2.46219682693481,11.3591918945312,0.833333313465118,2.59698700904846,3.09368753433228,1.35810506343842,0.0,0.859463512897491,0.0,0.0,0.0,8.50010204315186,0.726230323314667,4.52014017105103,0.0,0.0,0.240950956940651,6.60102605819702,0.490348100662231,2713.142578125,6.01499891281128,9.81948852539062,0.323965907096863,-0.250023633241653,1.0,29.640588760376,2445.97290039062,3.6217052936554,13.2544221878052,0.0,-0.0114829326048493,28.5760021209717,7.80398797988892,2.75215911865234,0.0971205905079842,0.0,45.2480430603027,-0.0509561449289322,0.905696094036102,0.0134987309575081,6.26265668869019,1293.0,13.6788625717163,436.0,0.158872187137604,0.138195022940636,44.3176345825195,6.63197565078735,0.0,0.454545468091965,18.7810649871826,20.3938236236572,0.15186819434166,43.0372848510742,0.0,,1384.05004882812,4.49364709854126,1.54308187961578,0.94398057460785,3.27712106704712,7.70914125442505,1.70571434497833
-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%2C1H3,17.9054126739502,1.30554282665253,5.49702548980713,1.3685896396637,11.2185640335083,1.0,2.75293874740601,1.46037209033966,0.679407715797424,0.0,0.347134828567505,0.25,0.0,0.5,7.87338829040527,0.754987955093384,4.60834836959839,0.81649661064148,0.0,0.136082768440247,6.10168695449829,0.622854709625244,1988.42944335938,4.93690824508667,8.04668807983398,0.285683363676071,-0.285691052675247,2.0,39.6767501831055,1695.23815917969,3.40746545791626,13.0192022323608,0.0,-0.046412356197834,31.2985782623291,7.05687046051025,2.16802096366882,0.0481125228106976,0.0,50.2506294250488,0.0102788805961609,0.66884708404541,0.0134987309575081,4.97187566757202,1442.0,5.48673915863037,467.0,0.0681882053613663,0.0795264393091202,51.5329284667969,4.7000994682312,0.0,0.5,20.3136005401611,14.3522424697876,0.100262925028801,48.326343536377,0.0,52.5999984741211,744.090026855469,3.21019530296326,1.05623698234558,0.906868696212769,2.08590865135193,8.58950614929199,1.14801645278931
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,10.7151784896851,0.980071365833282,3.59183669090271,0.772702872753143,6.50290775299072,1.0,1.28202176094055,1.25393283367157,0.340672612190247,0.0,0.111640796065331,0.0,1.0,0.5,4.30905485153198,0.284517794847488,2.33358860015869,0.666666686534882,0.0,0.0555555559694767,2.55570721626282,0.544802665710449,1056.5751953125,2.36031723022461,3.85326457023621,0.205950379371643,-0.255913019180298,1.0,39.8216552734375,679.586242675781,1.38072717189789,8.89706134796143,0.0,-0.126059740781784,21.5159511566162,4.49948740005493,0.611921787261963,0.0161374304443598,0.0,34.1896324157715,0.185315892100334,0.564293265342712,0.0,3.4028058052063,318.0,0.25,168.0,-0.128822922706604,0.0614824593067169,43.8817253112793,3.87917613983154,0.0,0.5,12.0714282989502,4.59175682067871,0.112873218953609,32.6141510009766,0.0,,142.070007324219,2.13063788414001,0.0,0.898237586021423,1.20427596569061,5.18559551239014,1.00232315063477
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,9.30096530914307,0.649395048618317,1.85950410366058,0.387654721736908,5.57458591461182,1.0,0.992387473583221,0.56864470243454,0.139851212501526,0.0,0.0297298952937126,0.0,4.0,2.35033822059631,4.42106199264526,0.42198634147644,2.75469398498535,1.70639371871948,0.078567422926426,0.281063169240952,3.75595569610596,0.63394683599472,612.085998535156,1.81742203235626,4.68645620346069,0.449220955371857,-0.168417930603027,1.0,16.6468143463135,359.198211669922,0.87671047449112,5.96715831756592,0.0294627826660872,-0.218943372368813,14.3246440887451,3.1958475112915,0.242502436041832,0.055390790104866,0.0,21.4274806976318,0.0723711773753166,0.335568726062775,0.0,2.30967831611633,188.0,0.0,109.0,-0.0212198682129383,0.0584451928734779,24.3035507202148,6.08364343643188,0.0,0.5,10.0833330154419,2.00685381889343,0.0604817979037762,15.3159589767456,0.0,,268.059997558594,1.4760023355484,0.0,0.62569785118103,0.822777032852173,3.80622839927673,0.61109459400177
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,7.56047773361206,0.38775846362114,1.99111115932465,0.355156183242798,4.71521425247192,0.666666686534882,0.705118358135223,0.304398387670517,0.104194834828377,0.0,0.0317815840244293,0.0,1.0,0.5,3.03412985801697,0.232307806611061,1.49826681613922,0.0,0.0,0.0833333358168602,2.17455840110779,0.215010762214661,511.944854736328,1.34171581268311,2.13370633125305,0.131445854902267,-0.104750737547874,1.0,11.9089260101318,256.833312988281,0.565641164779663,5.24221324920654,0.0,0.0243179220706224,10.8303689956665,2.79375624656677,0.240562617778778,0.0277777779847383,0.0,14.7710237503052,-0.0614637583494186,0.20114566385746,0.0,1.89240300655365,114.0,3.96540641784668,76.0,0.034843273460865,0.0299263969063759,13.8269233703613,2.38110160827637,0.0,0.400000005960464,8.10000038146973,5.55315780639648,0.0372324176132679,10.6014852523804,0.0,63.3199996948242,199.029998779297,1.19119846820831,0.0,0.586206912994385,0.691772222518921,3.40828394889832,0.373803436756134
-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%2C1H3,18.0685501098633,1.68843078613281,5.25,1.75879836082458,11.1460838317871,0.800000011920929,2.93109703063965,2.19697690010071,1.10155487060547,0.0,0.591061413288116,0.0,0.0,1.44224953651428,7.28762435913086,0.851455628871918,4.66341161727905,0.0,0.0,0.206930264830589,6.3134708404541,0.4652219414711,2254.93408203125,5.14957237243652,10.0939531326294,0.309608340263367,-0.204799607396126,4.0,32.6839714050293,2305.02514648438,4.06251955032349,12.8761119842529,0.0,0.0224138014018536,29.7901458740234,7.43707180023193,2.37953448295593,0.131026595830917,0.0,44.4582748413086,0.0936954021453857,0.792937934398651,0.0134987309575081,5.76447439193726,1212.0,6.14874696731567,344.0,-0.0350714512169361,0.161929473280907,46.3630905151367,4.13085174560547,0.0,0.444444447755814,20.3136005401611,12.1425800323486,0.114049226045609,54.2169647216797,0.0,71.5199966430664,1129.09997558594,3.48698663711548,0.977589190006256,0.168978974223137,2.42873668670654,8.13148307800293,1.214390873909
-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%29,11.5854215621948,1.10239863395691,3.22560000419617,0.595783889293671,6.93042802810669,1.0,1.38796746730804,1.18374264240265,0.308638602495193,0.0,0.103565268218517,0.0,1.0,0.5,5.08916997909546,0.454530030488968,3.08845400810242,0.666666686534882,0.0,0.0453609228134155,3.92510628700256,0.615800738334656,1144.91320800781,2.39483785629272,5.56965589523315,0.213518694043159,-0.265105962753296,1.0,34.9709358215332,740.218811035156,1.51464402675629,8.64113235473633,0.0,-0.140970304608345,21.312183380127,4.332848072052,0.787346482276917,0.0139754246920347,0.0,33.5544319152832,0.109528243541718,0.508093118667603,0.0,3.18774819374084,372.0,0.0,181.0,-0.0290017742663622,0.0507496558129787,46.314998626709,6.53404712677002,0.0,0.5,13.0666666030884,2.14426136016846,0.131667032837868,34.1774024963379,0.0,,190.080001831055,2.09870171546936,0.0,0.764089107513428,1.11214649677277,5.36507940292358,1.02563977241516
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,5.98312759399414,0.259733587503433,1.79999995231628,0.440440118312836,3.78769373893738,0.666666686534882,0.577350258827209,0.316126346588135,0.095069095492363,,0.0,0.0,,0.0,2.30453038215637,0.0,0.81649661064148,0.0,0.0,0.0833333358168602,0.760079681873322,0.0410009883344173,341.955291748047,1.30473780632019,1.13807117938995,0.16666667163372,-0.0123502882197499,,16.0727424621582,91.2741775512695,0.333333343267441,5.0206446647644,0.0,-0.00201437715440989,10.1179227828979,2.67698907852173,0.0,0.0277777779847383,0.0,14.2358455657959,-0.0010634494246915,0.285207271575928,0.0,1.98798704147339,62.0,3.30192732810974,58.0,-0.0180799681693316,0.0475345477461815,11.2358455657959,0.333333343267441,,0.400000005960464,6.125,5.65685415267944,0.0,4.11792278289795,,26.0200004577637,140.020004272461,1.12198138237,0.0,0.609652638435364,0.588768482208252,2.51999998092651,0.329329013824463
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,5.154700756073,0.0,3.0,0.0,2.64273452758789,0.5,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.333333343267441,1.33333337306976,0.0,0.0,0.0,0.0,0.0143147800117731,745.617614746094,0.0,0.0,0.0,-0.00477159349247813,0.0,448.554656982422,0.0,0.0,11.1418514251709,0.0,-0.00715739000588655,43.2636795043945,5.32092571258545,0.0,0.0,0.0,265.541015625,0.00477159349247813,3.21428561210632,0.0,8.96403408050537,29.0,0.0,24.0,0.0,0.0,446.554656982422,1.0,0.0,0.333333343267441,6.0,0.0,10.3316326141357,0.0,0.0,0.0,5.03999996185303,6.42857122421265,0.0,0.651144683361053,0.0,2.22222232818604,16.2994041442871
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,10.8889055252075,1.29663181304932,2.24000000953674,0.912188827991486,7.1816873550415,0.800000011920929,1.19065701961517,1.30037224292755,0.44832056760788,0.0,0.229254543781281,0.333333343267441,0.0,0.0,5.11124563217163,0.395695686340332,2.58098244667053,0.81649661064148,0.185892507433891,0.692402184009552,3.88031935691833,0.46637150645256,1037.65637207031,2.65130281448364,4.85832357406616,0.92249447107315,-0.228901341557503,1.0,17.3234062194824,805.167236328125,1.47336196899414,8.89595317840576,0.0883883461356163,-0.0797488838434219,17.6604595184326,5.08189058303833,0.93675309419632,0.194558545947075,0.0,22.7670211791992,0.128975421190262,0.613547742366791,0.0589255653321743,3.72301459312439,378.0,5.69588470458984,211.0,-0.0559870675206184,0.216861382126808,23.2093982696533,1.65096366405487,0.0,0.444444447755814,11.484375,5.84420585632324,0.141058772802353,19.6567363739014,0.0,,690.030029296875,2.53556561470032,1.94416129589081,0.871870398521423,1.56783843040466,4.47258996963501,1.10687875747681
-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%2C1-3H3,23.9113311767578,6.37066555023193,3.37035131454468,4.17581415176392,14.7725210189819,0.833333313465118,3.92550897598267,9.1393928527832,2.8578634262085,0.0,1.92368590831757,0.0,5.0,5.04098844528198,13.5286750793457,1.96559751033783,10.2653741836548,0.0,0.0,0.171475127339363,18.6380615234375,0.846275269985199,6900.216796875,9.7955389022827,30.5482654571533,0.660680532455444,-0.1579450070858,3.0,38.9157295227051,6625.544921875,7.41565561294556,17.6565856933594,0.0,-0.084120087325573,38.321475982666,9.9702548980713,5.416428565979,0.0923945754766464,0.0,64.6975860595703,-0.253435164690018,1.87493407726288,0.096824586391449,8.96185398101807,2350.0,2.40685200691223,582.0,-0.0936982557177544,0.267828583717346,88.2319030761719,25.2554893493652,0.0,0.454545468091965,25.1036739349365,12.9168510437012,0.637144446372986,98.5991744995117,0.0,181.619995117188,2372.10009765625,7.00558853149414,8.43919086456299,0.864234209060669,5.48943710327148,8.29369831085205,4.17410087585449
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,4.99156379699707,0.079056940972805,5.33333349227905,0.0,2.77005553245544,1.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.866025388240814,0.0,0.288675129413605,1.0,0.0,0.0,0.288675129413605,0.383322209119797,34.7199935913086,0.0,0.0,0.0,-0.331193804740906,1.0,13.9738206863403,18.3927516937256,0.0,4.47081708908081,0.0,0.191814437508583,12.6378469467163,2.8913471698761,0.0,0.0,0.0,9.23433876037598,-0.0394734553992748,0.111803397536278,0.0,1.5194103717804,32.0,0.0,31.0,-0.0128082726150751,0.0,5.24302339553833,0.0,0.0,0.5,6.0,0.0,0.0,2.66418385505676,0.0,70.0,114.040000915527,0.803438544273376,0.0,,0.370425850152969,3.20000004768372,0.079056940972805
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,9.39734077453613,0.871702790260315,5.32544374465942,1.05626559257507,5.75674867630005,0.75,0.402368932962418,1.02500665187836,0.499101728200912,0.0,0.193649172782898,0.0,0.0,0.0,2.86768674850464,0.117851130664349,1.02022004127502,0.0,0.0,0.0,1.44280898571014,0.208221346139908,810.279907226562,1.26007962226868,1.65829122066498,0.0,-0.177008062601089,1.0,19.2622108459473,697.434143066406,0.477670907974243,9.11574077606201,0.0,0.14406281709671,15.1702184677124,5.65990447998047,0.16666667163372,0.0,0.0,19.2254848480225,-0.0693128257989883,0.223606795072556,0.0,3.90123462677002,220.0,3.58146524429321,116.0,-0.00612780265510082,0.0,17.8344020843506,0.0,0.0,0.428571432828903,12.0,2.12570738792419,0.0559016987681389,17.5020313262939,1.0,45.6100006103516,768.030029296875,2.30688452720642,0.825481832027435,0.791540503501892,1.6610734462738,7.63888883590698,0.577858865261078
-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%2C1-4H3,18.1103668212891,2.66484522819519,4.9886622428894,1.3601850271225,10.3738040924072,1.0,3.33808398246765,2.92824816703796,0.729861319065094,0.0,0.331843882799149,0.0,0.0,1.44224953651428,7.02354145050049,1.05515933036804,5.45274448394775,0.0,0.0,0.0555555559694767,7.7232494354248,0.463155657052994,2355.82861328125,4.68422794342041,11.4156951904297,0.124002821743488,-0.196247428655624,4.0,31.6839733123779,2339.4501953125,3.88191843032837,12.9179286956787,0.0,0.00787213258445263,27.7901458740234,6.69856309890747,1.59969186782837,0.020833333954215,0.0,45.7906455993652,0.0899641513824463,1.06794381141663,0.0134987309575081,5.46984958648682,1042.0,0.5,275.0,-0.0273882932960987,0.0383675172924995,46.8645324707031,6.35979080200195,0.0,0.5,21.043478012085,5.60793161392212,0.253803461790085,55.2169647216797,0.0,71.5199966430664,1015.09997558594,3.16128253936768,7.77664518356323,0.835603833198547,2.42342233657837,7.92000007629395,1.78220582008362
-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,14.0436058044434,3.64608716964722,3.98615908622742,1.95020616054535,8.8760290145874,1.0,2.37293410301208,4.33341360092163,1.02205514907837,0.0,0.878574252128601,0.0,0.0,0.0,6.13676261901855,0.38490018248558,3.20785856246948,0.0,0.0,0.16666667163372,5.42788887023926,0.181655734777451,2666.55395507812,4.08747339248657,7.53105354309082,0.262891709804535,-0.0869998782873154,0.0,57.5637664794922,2458.00244140625,2.3177433013916,13.3656196594238,0.0,-0.0154476864263415,29.7586860656738,7.34349346160889,1.95164883136749,0.0555555559694767,0.0,65.800422668457,0.012772997841239,2.48497605323792,0.420848786830902,7.31953859329224,678.0,8.69190216064453,290.0,0.0449863858520985,0.095069095492363,47.5173721313477,3.34162521362305,0.0,0.5,15.3900003433228,15.6241292953491,0.326477825641632,55.3243217468262,0.0,0.0,499.049987792969,3.8926100730896,0.0,0.697299659252167,2.88878059387207,6.18549346923828,2.37673115730286
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,11.9222850799561,2.54656839370728,2.20415234565735,1.39613258838654,7.43235731124878,0.75,1.97523474693298,2.71830129623413,0.823575437068939,0.0,0.45406386256218,0.0,0.0,0.94494080543518,5.61856079101562,0.530697226524353,3.58151912689209,0.0,0.0,0.122617043554783,7.44410753250122,0.341001242399216,2239.96362304688,3.3772406578064,9.46625232696533,0.303125232458115,-0.259424895048141,3.0,25.1711368560791,1770.99816894531,2.36492729187012,9.42581939697266,0.0,0.276938706636429,27.1703758239746,5.69731140136719,1.37829053401947,0.0520142391324043,0.0,36.074161529541,-0.261385858058929,0.855325043201447,0.0323152802884579,4.71716976165771,382.0,3.96540641784668,179.0,0.0714824572205544,0.0994400382041931,41.2214813232422,3.14734530448914,0.0,0.428571432828903,12.4567470550537,6.01872634887695,0.233161211013794,37.2580032348633,0.0,,601.059997558594,3.21429538726807,2.87443280220032,0.78154319524765,2.48804807662964,4.34911251068115,1.65964698791504
-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%2C1-4H3,18.7338409423828,2.40153884887695,5.51770114898682,2.11736416816711,12.3750476837158,0.875,2.38108277320862,2.70212411880493,0.959482610225677,0.0,0.458404421806335,0.200000002980232,0.0,0.0,8.62395191192627,0.282117545604706,3.77821469306946,0.534522473812103,0.496193736791611,1.1257266998291,5.5912127494812,0.394652277231216,2140.37939453125,5.55336618423462,7.23982620239258,1.37706232070923,-0.227085039019585,1.0,28.3234062194824,1986.35803222656,3.16624927520752,15.8600549697876,0.407229274511337,0.0654188469052315,29.6604595184326,9.0121431350708,2.08709526062012,0.572006940841675,0.0,40.0991134643555,-0.0492792539298534,1.68096351623535,0.16666667163372,7.73906850814819,1945.0,13.4274263381958,644.0,-0.0530009195208549,0.598720610141754,37.6530113220215,5.31624794006348,0.0,0.466666668653488,20.7270412445068,16.5227203369141,0.193447262048721,36.9851036071777,0.0,35.5299987792969,2266.03002929688,4.76929140090942,6.24484920501709,0.872570931911469,3.09532594680786,9.0,2.22246408462524
-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%29,9.96625518798828,0.637202382087708,2.53439998626709,0.795491576194763,6.79202508926392,1.0,0.826132595539093,0.604162633419037,0.39181986451149,0.0,0.223214328289032,0.0,1.0,0.0,4.77128791809082,0.0833333358168602,1.70845210552216,0.5,0.096225045621395,0.287457466125488,2.593590259552,0.402431428432465,912.434448242188,2.86263370513916,3.10000276565552,0.397697448730469,-0.397355079650879,0.0,16.6289024353027,655.700012207031,1.83369731903076,7.6894268989563,0.0360843911767006,0.360863924026489,16.99338722229,4.22248554229736,1.34748339653015,0.0855818763375282,1.5,23.626106262207,-0.295625060796738,0.249712124466896,0.0,2.85259318351746,314.0,3.96540641784668,185.0,0.218632310628891,0.0905647873878479,19.491943359375,2.67269611358643,0.0,0.5,10.5155553817749,5.61932992935181,0.020833333954215,15.878604888916,0.0,,494.049987792969,1.9336199760437,0.970983564853668,0.759437441825867,1.29321253299713,4.67999982833862,0.483388423919678
-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%29,17.0351696014404,2.12365484237671,5.5,1.45293772220612,10.8136987686157,1.0,2.38962864875793,2.04141855239868,0.72405070066452,0.0,0.344167679548264,0.0,1.0,0.94494080543518,7.44093608856201,0.367851138114929,3.82744979858398,0.412740916013718,0.0,0.151374712586403,7.00676155090332,0.707091867923737,2492.36206054688,4.18325662612915,8.21118927001953,0.289266437292099,-0.598640203475952,2.0,41.7383232116699,2231.55932617188,2.72118449211121,13.5314903259277,0.0,0.618896842002869,37.339729309082,7.69405603408813,1.4756852388382,0.0486111119389534,3.63872194290161,50.3307647705078,-0.718420326709747,0.887907803058624,0.0323152802884579,5.84090280532837,1268.0,3.96540641784668,446.0,0.61362761259079,0.0942388847470284,57.7764625549316,4.09288930892944,0.0,0.5,19.3263893127441,5.2049355506897,0.148494318127632,56.3707275390625,0.0,0.0,1094.10998535156,3.91054916381836,2.71335864067078,0.934095621109009,2.6632125377655,8.39273357391357,1.56691825389862
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,9.6817979812622,0.329024136066437,3.70370364189148,0.562857329845428,6.23638200759888,0.800000011920929,0.6910440325737,0.336629718542099,0.239338234066963,0.0,0.0983586758375168,0.0,1.0,0.16666667163372,3.87827062606812,0.117851130664349,1.42846834659576,0.577350258827209,0.0,0.0833333358168602,1.67441380023956,0.326969474554062,669.858520507812,2.04807662963867,2.04430079460144,0.131445854902267,-0.202349692583084,1.0,15.3234071731567,463.675109863281,1.20447516441345,7.48732471466064,0.0,0.0776524692773819,14.3283681869507,4.19900417327881,0.514425337314606,0.0277777779847383,0.0,18.434928894043,-0.00718582887202501,0.199535593390465,0.0,2.68279314041138,274.0,5.03405094146729,172.0,-0.00793563667684793,0.0263114888221025,17.6567363739014,1.31037068367004,0.0,0.444444447755814,11.0769233703613,8.10121250152588,0.0138888889923692,12.9925518035889,0.0,46.5299987792969,469.029998779297,1.54028749465942,0.552604734897614,0.766338765621185,0.875606000423431,5.671875,0.327908039093018
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,4.5,0.0,,0.0,2.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.222923904657364,0.0,0.0,0.0,0.0,-0.173871904611588,0.0,29.6403045654297,0.0,0.0,4.27964496612549,0.0,0.0624099485576153,10.4369974136353,1.88982236385345,0.0,0.0,0.0,40.1453018188477,0.0,1.4578629732132,0.275510191917419,2.57142853736877,16.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.5,5.0,0.0,0.0,0.0,0.0,0.0,4.03999996185303,0.0,0.0,0.619650602340698,0.0,1.0,0.0
-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%29,12.3449354171753,0.559092283248901,4.42361116409302,0.630167424678802,7.30354881286621,1.0,2.283522605896,0.601892173290253,0.270296722650528,0.0,0.14745432138443,0.0,1.0,0.0,4.85074377059937,0.668714940547943,3.39971566200256,0.0,0.0,0.0833333358168602,3.26556587219238,0.468754917383194,933.098510742188,2.51276445388794,4.3537712097168,0.100592233240604,-0.378765612840652,0.0,22.0005779266357,731.449401855469,1.39882230758667,8.7849349975586,0.0,0.24727563560009,18.9083728790283,4.42716836929321,1.07689714431763,0.0277777779847383,0.0,31.0507774353027,-0.0835680961608887,0.560337424278259,0.0134987309575081,3.35431790351868,457.0,3.53277564048767,200.0,-0.103376008570194,0.0263114888221025,26.3179130554199,1.19055080413818,0.0,0.5,14.0625,5.77497339248657,0.080435648560524,21.8196353912354,0.0,35.8300018310547,489.059997558594,1.80258059501648,1.65096366405487,0.792429327964783,0.967251718044281,5.55765581130981,0.73736035823822
-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%2Fs1,44.6722679138184,9.1360912322998,10.6835670471191,7.45288896560669,29.4974250793457,1.0,5.51196813583374,11.33873462677,4.5650806427002,0.0,3.11994409561157,6.05961799621582,3.0,0.638092994689941,24.4919681549072,1.63444399833679,13.5404386520386,4.37325000762939,0.0833333358168602,0.506729900836945,22.5870456695557,2.0524959564209,9619.5458984375,16.5161323547363,33.1818656921387,1.32734656333923,-1.00763356685638,1.0,72.8425674438477,9638.638671875,11.8594646453857,38.215877532959,0.0416666679084301,-0.0970097929239273,75.9702072143555,22.8596954345703,9.16152095794678,0.239431649446487,0.0,117.71736907959,-0.178734108805656,3.03833699226379,0.071288488805294,18.9557609558105,17028.0,14.503776550293,2323.0,0.344570219516754,0.504789769649506,141.58723449707,0.0,0.0,0.5,49.8922996520996,47.2979698181152,0.569714188575745,145.250183105469,0.0,,15818.1396484375,14.5039873123169,26.5580558776855,0.889391303062439,10.5597095489502,21.1072673797607,6.34796667098999
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,10.1568546295166,2.75828766822815,6.12244892120361,2.96262621879578,6.1819806098938,1.0,0.926776707172394,2.76215481758118,1.43813097476959,1.0,0.740656554698944,0.0,0.0,0.0,3.12132024765015,0.0,1.43566012382507,0.5,0.0,0.0,2.17049503326416,0.286580353975296,893.053466796875,1.45710682868958,2.00888347625732,0.0,-0.242748066782951,1.0,32.4548568725586,784.805786132812,0.592830061912537,10.4726762771606,0.0,0.2088283598423,32.3120613098145,7.33403301239014,0.301776707172394,0.0,0.0,39.5359992980957,-0.118126168847084,1.09599328041077,0.16778901219368,6.33054780960083,276.0,2.89720273017883,138.0,-0.00190092669799924,0.0,30.4156894683838,0.0,0.0,0.5,13.0,0.0,0.0,25.4972801208496,2.0,86.7099990844727,805.049987792969,5.16705656051636,0.0,0.714299917221069,3.89250564575195,7.40816307067871,1.8405876159668
-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,12.7507123947144,1.69709599018097,2.40000009536743,1.42742276191711,8.60528469085693,1.0,1.94868838787079,1.81945860385895,0.812174081802368,0.0,0.47149869799614,0.5,0.0,0.0,6.66306924819946,0.247193872928619,3.24401473999023,0.0,0.201184466481209,0.493120849132538,5.9260950088501,0.61980938911438,1542.90002441406,4.66369438171387,8.07156562805176,0.789246201515198,-0.47565495967865,0.0,23.2730026245117,1354.5654296875,3.0883526802063,9.32060432434082,0.10416666418314,0.274719446897507,22.9904937744141,5.5963716506958,2.16496467590332,0.145582914352417,0.0,38.5317687988281,-0.10408503562212,0.55030745267868,0.0119047621265054,4.34232664108276,555.0,4.87876176834106,246.0,0.0108337011188269,0.162817075848579,31.6523418426514,5.67623996734619,0.0,0.5,13.0050001144409,12.2839937210083,0.104725830256939,31.0123291015625,0.0,,594.059997558594,3.23851728439331,0.0,0.840407490730286,2.42321848869324,4.83555555343628,1.15677285194397
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,8.19867038726807,1.08075726032257,3.70247936248779,0.354670852422714,4.53782272338867,0.666666686534882,1.33502495288849,0.594219148159027,0.0,1.0,0.0,0.0,1.0,0.25,2.608154296875,0.0,1.94841480255127,0.70710676908493,0.0,0.0,2.64946508407593,0.417277187108994,382.892211914062,0.577350258827209,1.86913502216339,0.0,-0.369916975498199,1.0,24.4615612030029,268.755554199219,0.0,7.10682487487793,0.0,0.349547892808914,24.2630100250244,4.25034856796265,0.0,0.0,0.0,26.8959255218506,-0.282145082950592,0.587174296379089,0.0612678863108158,3.18897604942322,122.0,0.0,70.0,0.11801590025425,0.0,20.346492767334,0.0,0.0,0.400000005960464,10.0,0.0,0.0,15.4393062591553,1.0,94.0,271.059997558594,2.13226652145386,1.19055080413818,0.708232641220093,1.02398812770844,4.0,1.01645171642303
-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%29,18.0685501098633,1.37565720081329,5.25,1.30798602104187,11.0912427902222,1.0,3.05568814277649,1.51420867443085,0.613401293754578,0.0,0.331163734197617,0.0,1.0,1.62865054607391,7.9840874671936,0.878584921360016,5.11621618270874,0.730296730995178,0.0,0.136082768440247,6.55718564987183,0.671149611473083,2007.41613769531,5.14406204223633,9.29257202148438,0.276854544878006,-0.316678464412689,3.0,40.4512176513672,1684.88427734375,3.12564563751221,12.2593088150024,0.0,0.0776693597435951,31.2985782623291,6.53469562530518,2.19868588447571,0.0481125228106976,0.0,51.6930084228516,0.0330509319901466,0.727733850479126,0.0134987309575081,4.89344024658203,1421.0,4.52188587188721,465.0,-0.3865966796875,0.0817336365580559,52.8098297119141,6.48384094238281,0.0,0.5,20.3136005401611,14.4383792877197,0.116858467459679,49.9362373352051,0.0,80.6699981689453,472.100006103516,3.17750811576843,0.0,0.93472146987915,2.01516962051392,8.13148307800293,1.24337410926819
-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%29,10.6733617782593,0.765579283237457,2.76543211936951,0.969816863536835,7.30886173248291,1.0,0.75809121131897,0.857429087162018,0.464180260896683,,0.250395506620407,0.0,1.0,0.0,5.12524175643921,0.136082768440247,1.81439781188965,0.5,0.0,0.151374712586403,2.83498930931091,0.27905410528183,1243.97448730469,3.36411070823669,3.97108125686646,0.251375645399094,-0.258491635322571,0.0,16.9089260101318,913.325561523438,2.09264492988586,8.3441276550293,0.0,0.199997544288635,17.3286457061768,4.62404251098633,1.38631558418274,0.0518340393900871,0.0,23.5455856323242,-0.0879223123192787,0.255252510309219,0.0,3.08552765846252,362.0,8.73702907562256,194.0,0.00060497474623844,0.0675251036882401,23.1587371826172,3.14734530448914,,0.5,11.484375,11.1401453018188,0.0410666055977345,18.9928302764893,,41.8199996948242,519.030029296875,2.14216327667236,1.01626551151276,0.791488230228424,1.42868208885193,5.36507940292358,0.570337891578674
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,5.11288404464722,0.188982233405113,1.5,0.31843826174736,3.3938467502594,0.333333343267441,0.288675129413605,0.145478591322899,0.0727392956614494,,0.0,0.0,,0.0,1.89384686946869,0.0,0.40824830532074,0.0,0.0,0.102062076330185,0.433012694120407,0.0253398139029741,229.686569213867,0.901047587394714,0.40824830532074,0.102062076330185,-0.00822960771620274,,14.7127532958984,38.188850402832,0.20412415266037,4.5206446647644,0.0,-0.0041178073734045,8.95173740386963,2.4776303768158,0.0,0.0320750139653683,0.0,11.9034748077393,-0.000310150673612952,0.188982233405113,0.0,1.73200392723083,42.0,6.08364343643188,45.0,-1.23409672596608e-05,0.0363696478307247,8.90347480773926,0.0,,0.25,5.14285707473755,3.04182171821594,0.0,2.95173740386963,,0.0,102.01000213623,0.985086858272552,0.0,0.437964081764221,0.560145676136017,2.34375,0.218217894434929
-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%29,19.3969764709473,11.4271841049194,3.33615493774414,7.03657674789429,12.7536916732788,1.0,2.95213150978088,16.3264007568359,5.27171230316162,0.0,4.11148309707642,0.0,2.0,0.409913837909698,10.8875417709351,1.02234101295471,6.93012809753418,0.0,0.0833333358168602,0.393634557723999,11.8592329025269,0.267301738262177,5092.56982421875,7.76904773712158,17.4724674224854,0.976046919822693,-0.116824418306351,1.0,29.3234062194824,4363.2294921875,5.68195104598999,17.6223011016846,0.0833333358168602,-0.0112868472933769,30.9962768554688,11.6528759002686,4.49253940582275,0.393634557723999,0.0,49.1028366088867,-0.00525162275880575,2.44885730743408,0.235702261328697,11.2231683731079,1772.0,13.497633934021,603.0,-0.000274349440587685,0.94347369670868,54.328369140625,7.27739477157593,0.0,0.5,20.2800006866455,25.3226547241211,1.02234101295471,49.328369140625,0.0,57.5299987792969,4198.02978515625,10.211859703064,6.02293872833252,0.811223030090332,8.7630443572998,7.35626983642578,6.48212814331055
-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%2C1-2H3,19.2254047393799,1.67420542240143,5.75778532028198,1.93850481510162,13.1177234649658,0.875,1.50066709518433,1.77848434448242,1.08461558818817,0.0,0.601916432380676,0.669432938098907,0.0,0.0,9.618745803833,0.303155303001404,3.73083829879761,0.908560276031494,0.117851130664349,0.318041384220123,5.7233247756958,0.705131709575653,2534.701171875,5.8189582824707,7.30600070953369,0.441747069358826,-0.448169529438019,1.0,38.8905944824219,2282.53393554688,3.78682804107666,15.9787864685059,0.0645497217774391,0.0666452944278717,34.6886711120605,8.90849208831787,2.50060105323792,0.114182732999325,0.0,48.3285636901855,0.138980746269226,0.675431251525879,0.0,6.35760688781738,2067.0,12.3567848205566,665.0,-0.152998298406601,0.145061954855919,50.1582832336426,3.24218940734863,0.0,0.466666668653488,21.7027339935303,16.3070964813232,0.0734880417585373,45.8195114135742,0.0,,1899.07995605469,4.47845315933228,2.05043816566467,0.953469157218933,2.99605178833008,10.6837606430054,1.32937717437744
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,9.99156379699707,2.579829454422,2.77777767181396,0.538121998310089,5.27602100372314,0.666666686534882,2.31294894218445,2.66908669471741,0.0,1.0,0.0,0.5,1.0,0.333333343267441,3.95977830886841,0.709305644035339,4.10631465911865,1.63299322128296,0.0,0.0,5.50168991088867,0.704494714736938,659.521057128906,0.61237245798111,5.88670253753662,0.0,-0.361801147460938,1.0,43.8865509033203,464.619964599609,0.0,8.82214546203613,0.0,0.00805314723402262,26.7360820770264,4.27369785308838,0.0,0.0,0.0,56.8170166015625,-0.225631818175316,2.16845107078552,0.447214275598526,4.76484298706055,185.0,0.0,86.0,0.352173954248428,0.0,51.2801818847656,0.0,0.0,0.400000005960464,12.0,0.0,0.377528458833694,41.0520553588867,0.0,65.5699996948242,229.080001831055,2.31156826019287,0.666666686534882,0.644509434700012,1.21872746944427,3.80622839927673,2.17930173873901
-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%29,15.2422761917114,1.13643515110016,4.48753452301025,1.29169356822968,10.16823387146,0.833333313465118,1.10490465164185,1.28214597702026,0.744679570198059,0.0,0.439144015312195,0.0,2.0,0.16666667163372,6.93421602249146,0.247525274753571,2.64256739616394,0.577350258827209,0.078567422926426,0.295360922813416,4.56873512268066,0.563475012779236,1958.98767089844,4.46563529968262,6.4831428527832,0.509192645549774,-0.564393401145935,0.0,24.7633590698242,1813.93151855469,3.27417540550232,12.1523876190186,0.0322748608887196,0.566846787929535,24.8240356445312,6.85977077484131,2.29967975616455,0.095616765320301,0.94494080543518,34.2592124938965,-0.520853102207184,0.34454944729805,0.0,4.55622959136963,944.0,5.97891187667847,360.0,0.440394252538681,0.12275443226099,34.4853324890137,4.17979383468628,0.0,0.454545468091965,17.3553714752197,9.36579990386963,0.0646115019917488,36.3665313720703,0.0,40.4599990844727,1344.06994628906,3.08841872215271,1.78482556343079,0.607832610607147,2.01892852783203,8.58501815795898,0.781716525554657
-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%2C1H3,17.7840919494629,1.60648703575134,5.5,1.5752956867218,10.6284465789795,0.800000011920929,2.72697305679321,2.05003142356873,0.927684962749481,0.0,0.411104530096054,0.0,0.0,1.44224953651428,6.90275955200195,0.851455628871918,4.56718683242798,0.0,0.0,0.0555555559694767,6.19432258605957,0.516446053981781,2167.85717773438,4.86656904220581,9.86476612091064,0.124002821743488,-0.220529720187187,4.0,39.3967247009277,2153.13745117188,3.78215932846069,12.7255487442017,0.0,-0.0224957801401615,29.7418823242188,7.01411056518555,2.03072142601013,0.020833333954215,0.0,45.4100112915039,0.163731664419174,0.588813781738281,0.0134987309575081,4.92907810211182,1082.0,4.84461307525635,309.0,-0.0129569862037897,0.0383675172924995,47.4729919433594,3.53277564048767,0.0,0.444444447755814,21.043478012085,8.86262512207031,0.114049226045609,56.1204414367676,0.0,71.5199966430664,790.109985351562,3.12361669540405,0.777652323246002,0.197015464305878,2.28157877922058,8.90909099578857,1.13761103153229
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,7.72361469268799,0.882540822029114,1.75,0.630813658237457,4.60906076431274,0.666666686534882,0.942809045314789,1.17420744895935,0.205973982810974,0.0,0.0328614637255669,0.0,0.0,0.0,3.42994904518127,0.333333343267441,2.15380668640137,0.0,0.0,0.0555555559694767,2.17273211479187,0.0189050417393446,699.80517578125,1.57683420181274,3.37359476089478,0.222222223877907,-0.00777870789170265,0.0,10.3599882125854,288.913543701172,0.601579308509827,6.73205089569092,0.0,-0.00169519090559334,10.1661853790283,3.44337558746338,0.111111111938953,0.020833333954215,0.0,14.3323707580566,0.000671955232974142,0.516346037387848,0.0,2.79305505752563,111.0,0.333333343267441,80.0,0.0014538960531354,0.0745281279087067,13.498556137085,3.30192732810974,0.0,0.400000005960464,8.10000038146973,5.65685415267944,0.131445854902267,6.33237028121948,0.0,26.0200004577637,439.010009765625,1.88237142562866,5.42161178588867,0.509381771087646,0.982852399349213,2.93877553939819,1.01162731647491
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,4.5,0.0,,0.0,2.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.274052321910858,0.0,0.0,0.0,0.0,-0.213030725717545,0.0,23.4295959472656,0.0,0.0,3.52371573448181,0.0,0.0760045647621155,9.06704521179199,1.51185786724091,0.0,0.0,0.0,29.8908538818359,0.0,0.647939085960388,0.0918367356061935,1.57142853736877,16.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.5,5.0,0.0,0.0,0.0,0.0,0.0,4.03999996185303,0.0,0.0,0.604462027549744,0.0,1.0,0.0
-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,15.5791397094727,2.47250819206238,3.44047069549561,1.93493592739105,10.6200456619263,0.800000011920929,1.52712869644165,3.08598327636719,1.02913534641266,0.0,0.573522448539734,0.0,1.0,0.0,8.29075717926025,0.688258171081543,4.19486522674561,0.0,0.0,0.268728733062744,7.2463264465332,0.293274015188217,3230.16455078125,5.46850252151489,10.7125568389893,0.301031023263931,-0.160541728138924,0.0,38.9199523925781,2997.294921875,3.35092282295227,12.960280418396,0.0,0.104362353682518,28.9003086090088,7.36636352539062,2.2491466999054,0.0748005658388138,0.5,43.4955825805664,-0.178412735462189,0.821686208248138,0.0279508493840694,5.66793870925903,942.0,14.0052347183228,333.0,0.157623410224915,0.100394360721111,50.4159812927246,3.5395290851593,0.0,0.444444447755814,16.84375,18.0313930511475,0.213764876127243,51.8389778137207,0.0,,834.049987792969,4.08555698394775,0.0,0.619110703468323,2.80778479576111,7.2664361000061,1.76092565059662
-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%2C1-2H3,11.7591485977173,1.79290997982025,2.6514048576355,1.13378620147705,7.50483703613281,1.0,1.78617906570435,1.7035984992981,0.570277631282806,0.0,0.344573110342026,0.0,0.0,0.0,5.99384927749634,0.603553414344788,3.78752446174622,0.333333343267441,0.0833333358168602,0.392258912324905,4.76312971115112,0.305003017187119,1359.8828125,3.02738237380981,5.45409536361694,0.603056311607361,-0.0886966586112976,1.0,25.6216793060303,913.11376953125,1.78807926177979,10.1212186813354,0.0322748608887196,-0.0664209350943565,20.5017585754395,5.56661176681519,1.10520613193512,0.128325432538986,0.0,31.2838649749756,-0.0134287076070905,1.33302557468414,0.176776692271233,4.99769687652588,436.0,5.51854038238525,214.0,0.0121469367295504,0.176137447357178,32.6190643310547,1.31037068367004,0.0,0.5,12.4567470550537,7.22055578231812,0.190184742212296,19.72265625,0.0,,721.039978027344,3.02722191810608,1.53261888027191,0.828393161296844,1.79151511192322,4.7039999961853,1.69994032382965
-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%29,18.1624069213867,3.90453624725342,2.9512140750885,3.37702131271362,12.4355611801147,1.0,2.31368446350098,4.88445854187012,2.20120310783386,0.0,1.32801043987274,0.0,1.0,0.94494080543518,10.5243587493896,0.810043215751648,5.76719188690186,0.0,0.19245009124279,0.747084856033325,9.28699684143066,0.658609807491302,3513.37939453125,7.54474592208862,13.8408708572388,1.42468857765198,-0.23750464618206,2.0,30.9054145812988,3237.10498046875,5.85086727142334,14.6900577545166,0.149071201682091,-0.124323338270187,33.0737266540527,9.27833366394043,4.29583835601807,0.483115047216415,0.0,49.426815032959,-0.154291987419128,1.22196161746979,0.0,8.09466457366943,1537.0,6.56171941757202,534.0,0.286051571369171,0.755220532417297,52.0220603942871,13.5745048522949,0.0,0.5,18.0555553436279,23.052490234375,0.324476182460785,52.8895721435547,0.0,,2054.07006835938,6.15674209594727,1.60201346874237,0.84223347902298,4.78015518188477,6.51878690719604,2.77030611038208
-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%2C1-2H3,13.2422761917114,1.92098355293274,2.88000011444092,1.72290027141571,9.2708568572998,1.0,0.990399062633514,2.28311467170715,0.924260079860687,0.0,0.5450399518013,0.0,0.0,0.0,7.23502588272095,0.40432870388031,2.97240233421326,0.0,0.078567422926426,0.451980829238892,4.86047220230103,0.121351160109043,2253.35498046875,4.67290782928467,6.7983341217041,0.532351434230804,-0.0363325290381908,0.0,19.7199764251709,1887.90637207031,2.86039996147156,11.3226308822632,0.0333333350718021,-0.0586581453680992,22.0247287750244,6.55828380584717,2.04972124099731,0.164150029420853,0.0,30.3294811248779,0.0335275791585445,0.534113764762878,0.0,4.87072896957397,688.0,14.4383573532104,314.0,0.00127324962522835,0.181379377841949,29.9971122741699,2.94168281555176,0.0,0.5,13.9591836929321,14.3306255340576,0.166297644376755,26.3294811248779,0.0,,1179.02001953125,3.7508020401001,2.74635624885559,0.903376519680023,2.5759642124176,6.18549346923828,1.39080572128296
-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%2C1H3,11.4222850799561,0.55855268239975,3.5,0.605089843273163,7.05774927139282,0.800000011920929,1.06622350215912,0.594223082065582,0.284876465797424,0.0,0.115623779594898,0.0,3.0,1.43247032165527,4.96196317672729,0.3900166451931,2.64976906776428,0.961124539375305,0.0,0.0555555559694767,3.2784628868103,0.463748753070831,932.915832519531,2.48081135749817,4.57675981521606,0.198741674423218,-0.204763993620872,1.0,18.8723449707031,672.465637207031,1.48509001731873,8.22705173492432,0.0,0.0160555709153414,16.9925518035889,4.47955131530762,0.747427940368652,0.020833333954215,0.0,23.7632961273193,0.0289557874202728,0.310001134872437,0.0,2.99902367591858,384.0,1.96925938129425,202.0,-0.219823092222214,0.0383675172924995,26.5340423583984,5.08567523956299,0.0,0.444444447755814,13.0666666030884,7.43653535842896,0.0427564010024071,20.0953884124756,0.0,86.9899978637695,519.049987792969,1.74266445636749,0.831968307495117,0.78443706035614,1.00013327598572,5.91499996185303,0.530334234237671
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,12.1817979812622,1.89544641971588,4.07679986953735,1.06243455410004,7.50414896011353,0.800000011920929,1.63090085983276,1.34018862247467,0.536446928977966,1.0,0.349500179290771,1.5,0.0,0.5,5.32280158996582,0.16666667163372,3.17546796798706,0.825481832027435,0.0,0.0833333358168602,3.61139726638794,0.471293717622757,941.282531738281,2.34263110160828,3.32441973686218,0.107038088142872,-0.375673890113831,2.0,32.0105018615723,714.598388671875,1.48297488689423,10.3642416000366,0.0,0.346277505159378,31.4600963592529,6.71707820892334,0.919575989246368,0.0277777779847383,0.0,39.1643333435059,-0.249108284711838,1.09271574020386,0.111803397536278,5.80359888076782,473.0,3.30192732810974,220.0,0.012201658450067,0.0237628296017647,34.4845085144043,0.333333343267441,1.0,0.444444447755814,14.0625,5.65685415267944,0.0124225998297334,26.6522636413574,0.0,103.730003356934,436.079986572266,4.15885210037231,0.755928933620453,0.958217203617096,1.84313929080963,6.07438039779663,1.95733618736267
-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%2C1-2H3,18.6125202178955,1.19445610046387,6.28231477737427,1.22076666355133,11.7017269134521,0.875,2.7923846244812,1.2579607963562,0.569334506988525,0.0,0.319513887166977,0.608220219612122,0.0,0.0,8.49458789825439,0.717530488967896,4.80073833465576,0.825481832027435,0.0,0.151374712586403,5.57482481002808,0.934381783008575,1889.39428710938,4.77489423751831,7.23939561843872,0.268025726079941,-0.534161746501923,1.0,40.6767501831055,1575.09545898438,3.01083278656006,13.8894453048706,0.0,0.020424934104085,32.3541069030762,7.33368825912476,2.14702105522156,0.0464116781949997,0.0,51.8040962219238,0.105499461293221,0.728827059268951,0.0134987309575081,5.27263355255127,1770.0,4.55375957489014,592.0,-0.0931133553385735,0.0607335232198238,52.85302734375,5.04042720794678,0.0,0.466666668653488,21.3017749786377,12.6744508743286,0.0852368548512459,43.4594535827637,0.0,,921.090026855469,3.28975582122803,2.70717000961304,0.855869352817535,1.97649586200714,9.27392292022705,1.1477210521698
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,14.0330152511597,3.04640102386475,2.96296286582947,1.4594361782074,8.36147880554199,0.800000011920929,1.46342706680298,4.23468828201294,0.593032777309418,0.0,0.230856388807297,0.142857149243355,0.0,0.142857149243355,6.68921136856079,0.635957181453705,4.19927072525024,1.06904494762421,0.0,0.0370370373129845,7.08951711654663,0.691639840602875,2515.92846679688,3.45744776725769,10.8117322921753,0.190914839506149,-0.367120206356049,2.0,51.9488906860352,2003.64831542969,1.65980064868927,12.1685667037964,0.0,0.249956741929054,27.7995014190674,5.90078020095825,0.983907520771027,0.015625,0.0,44.4912033081055,-0.36782830953598,0.775280058383942,0.0,4.50094985961914,555.0,0.0,228.0,-0.00243185204453766,0.0864933356642723,75.1672744750977,14.2036352157593,0.0,0.444444447755814,16.0555553436279,0.0,0.323284298181534,89.1520309448242,0.0,52.5999984741211,270.079986572266,3.74773645401001,3.79042077064514,0.683030724525452,2.35550689697266,6.43787002563477,2.17047929763794
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,8.26758480072021,0.444766581058502,2.5,0.497930467128754,5.23638200759888,0.75,0.6910440325737,0.391290724277496,0.210006877779961,0.0,0.0772735103964806,0.0,2.0,0.16666667163372,3.509202003479,0.117851130664349,1.49750399589539,0.0,0.0,0.0833333358168602,1.6887115240097,0.177816107869148,605.302551269531,1.62847018241882,1.85322630405426,0.131445854902267,-0.0483549349009991,0.0,12.9089260101318,343.897613525391,0.95981514453888,6.06563568115234,0.0,-0.0663744285702705,11.8303689956665,3.40834450721741,0.396574229001999,0.0277777779847383,0.0,15.494553565979,0.0383387245237827,0.262047737836838,0.0,2.3430323600769,160.0,4.25141477584839,113.0,0.0194758679717779,0.0284601077437401,15.0480194091797,1.31037068367004,0.0,0.428571432828903,9.09090900421143,8.42163562774658,0.0304290316998959,9.32864665985107,0.0,66.4800033569336,374.029998779297,1.50112199783325,0.0,0.874161958694458,0.832553684711456,4.13265323638916,0.466365814208984
-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%2C10-11H2,11.5017890930176,0.771231472492218,3.26326751708984,1.16826987266541,8.43265342712402,0.800000011920929,0.673540234565735,0.882834792137146,0.582435548305511,0.0,0.350567132234573,0.333333343267441,0.0,0.0,5.5771541595459,0.136082768440247,1.52501964569092,0.0,0.0,0.268728733062744,2.49691033363342,0.332214176654816,1411.93298339844,3.6579647064209,3.47511506080627,0.273001730442047,-0.145065814256668,0.0,18.5489387512207,1191.47009277344,2.20410180091858,9.50421237945557,0.0,-0.0858616009354591,20.3283672332764,5.82170724868774,1.59567737579346,0.0839090570807457,0.0,23.3283672332764,0.0801350101828575,0.332278817892075,0.0,4.12853097915649,533.0,15.2205934524536,264.0,-0.00727491872385144,0.067183643579483,24.1028366088867,2.70160007476807,0.0,0.444444447755814,12.055401802063,15.0520544052124,0.0410666055977345,21.3283672332764,0.0,,817.02001953125,2.63228487968445,0.0,0.584869921207428,1.72765398025513,5.76000022888184,0.569417059421539
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,8.43072128295898,0.487679213285446,2.21453285217285,0.479971617460251,5.10906076431274,1.0,0.971404492855072,0.521502315998077,0.19537553191185,0.0,0.0402412042021751,0.0,0.0,0.5,3.58154726028442,0.333333343267441,2.12630128860474,0.0,0.0,0.0680413842201233,2.02068448066711,0.0742227435112,592.896484375,1.74405467510223,2.72215032577515,0.175366476178169,-0.00237060966901481,2.0,13.2689142227173,282.961791992188,0.978095650672913,6.07311105728149,0.0,-0.00794222764670849,12.439302444458,3.11546421051025,0.336287319660187,0.0240562614053488,0.0,17.1033935546875,-0.027372021228075,0.33947429060936,0.0,2.29800081253052,152.0,1.65096366405487,99.0,-0.0208770800381899,0.0487034358084202,16.159294128418,1.65096366405487,0.0,0.5,9.09090900421143,5.85380077362061,0.0605351217091084,10.0207262039185,0.0,60.1599998474121,251.039993286133,1.47363948822021,1.5,0.525822341442108,0.74143785238266,3.59999990463257,0.607304692268372
-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%2C1-2H3,15.4578189849854,5.87103366851807,4.26035499572754,3.69557547569275,9.98731231689453,0.833333313465118,1.88998627662659,5.09421539306641,2.51648759841919,1.0,1.58754360675812,0.721124768257141,0.0,0.0,7.04712724685669,0.219821989536285,3.61860227584839,0.721124768257141,0.078567422926426,0.313275456428528,5.91107654571533,0.636767864227295,2239.22631835938,4.14009380340576,6.66923236846924,0.550597846508026,-0.528520226478577,1.0,50.0765380859375,1893.27038574219,3.02871799468994,14.8586015701294,0.0228217728435993,0.441799938678741,44.4209365844727,10.9201641082764,1.9922411441803,0.0758629590272903,0.0,62.4234161376953,-0.365675359964371,2.61967253684998,0.335410207509995,10.6649732589722,959.0,3.45315456390381,366.0,0.293337136507034,0.125403538346291,55.4103469848633,2.80396580696106,1.0,0.454545468091965,17.3553714752197,7.79088926315308,0.0512124449014664,56.2199554443359,1.0,,949.090026855469,8.13221454620361,1.01104032993317,0.773522734642029,6.14553833007812,7.51300716400146,4.10390710830688
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,8.26758480072021,0.332247048616409,2.5,0.431162893772125,5.23638200759888,0.75,0.6910440325737,0.298439592123032,0.156356409192085,0.0,0.0575368292629719,0.0,1.0,0.16666667163372,3.509202003479,0.117851130664349,1.49750399589539,0.577350258827209,0.0,0.0833333358168602,1.6887115240097,0.335326611995697,531.515747070312,1.62847018241882,1.85322630405426,0.131445854902267,-0.215966641902924,1.0,13.3234071731567,294.945861816406,0.95981514453888,6.07311105728149,0.0,0.0962759256362915,12.3283681869507,3.1114706993103,0.396574229001999,0.0277777779847383,0.0,16.1028366088867,-0.022533169016242,0.199535593390465,0.0,2.03845572471619,160.0,3.30192732810974,113.0,-0.00159477663692087,0.0263114888221025,15.3246440887451,1.31037068367004,0.0,0.428571432828903,9.09090900421143,7.06555128097534,0.0138888889923692,9.66045951843262,0.0,46.5299987792969,251.029998779297,1.28840231895447,0.908560276031494,0.926553547382355,0.715364038944244,4.13265323638916,0.340111911296844
-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%29,16.75071144104,4.13768196105957,6.97887992858887,1.91632831096649,10.2706747055054,1.0,2.28172492980957,3.68111062049866,1.23023462295532,1.0,0.597000598907471,0.825481832027435,0.0,0.0,6.0515513420105,0.164266422390938,3.07492995262146,0.825481832027435,0.0,0.0833333358168602,5.92168998718262,0.571277439594269,1875.07995605469,3.40310454368591,6.69739866256714,0.107038088142872,-0.418965280056,1.0,37.2360305786133,1948.64868164062,2.4150538444519,15.370587348938,0.0,0.287029683589935,36.5895004272461,9.9287166595459,1.39842414855957,0.0277777779847383,0.0,47.2756652832031,-0.253193527460098,1.75362348556519,0.136930644512177,8.37661075592041,1066.0,3.81983685493469,336.0,0.173102453351021,0.0252291187644005,47.2210273742676,3.41702961921692,1.0,0.5,20.0454540252686,7.22433853149414,0.0290384758263826,54.7822265625,0.0,98.6900024414062,1654.06994628906,5.10747289657593,5.73078727722168,0.856311082839966,4.45813608169556,9.33333301544189,2.24464058876038
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,13.1627721786499,0.925720572471619,4.0,0.74420577287674,7.82427501678467,1.0,1.66385459899902,1.13728260993958,0.418345719575882,0.0,0.165921494364738,0.0,0.0,0.0,5.67658662796021,0.63467675447464,3.73761868476868,0.5,0.0,0.0555555559694767,3.65201091766357,0.538541257381439,1355.66052246094,2.94857883453369,5.61052131652832,0.182469829916954,-0.533352255821228,1.0,19.9888896942139,1087.04895019531,1.95408260822296,11.1053504943848,0.0,0.569532632827759,19.6581287384033,5.2428674697876,1.06658256053925,0.0125000001862645,0.5,28.3454780578613,-0.482667744159698,0.811649680137634,0.0,4.19599342346191,518.0,0.0,209.0,0.33500662446022,0.0356932729482651,29.6509590148926,4.61053943634033,0.0,0.5,15.0588235855103,0.0,0.160712629556656,23.3493118286133,0.0,,953.059997558594,2.28188681602478,8.7578649520874,0.781006157398224,1.06164133548737,6.25,1.23545789718628
-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%2C1H3,22.0288867950439,0.89466255903244,13.9171600341797,2.46282744407654,14.55774974823,1.0,1.08861255645752,0.784355700016022,1.52827513217926,0.0,0.962372779846191,0.25,3.0,1.18558597564697,8.67444324493408,0.310875236988068,2.53502583503723,2.21305155754089,0.096225045621395,0.248005643486977,3.32755064964294,0.743053436279297,1634.27465820312,3.97343325614929,3.77308320999146,0.302175432443619,-0.245461076498032,1.0,34.6468124389648,1468.12524414062,2.51323699951172,19.1037082672119,0.0555555559694767,-0.271552234888077,32.6567344665527,12.3730545043945,1.58533012866974,0.0817654132843018,0.0,39.7595710754395,0.193350970745087,0.434377789497375,0.0,8.80599689483643,3915.0,28.676248550415,1119.0,-0.0558077432215214,0.0768247172236443,40.8611717224121,4.32963848114014,0.0,0.5,28.033332824707,9.97117710113525,0.0723477751016617,34.5377655029297,0.0,,4906.06005859375,5.9690318107605,0.244005858898163,0.699552178382874,3.95050001144409,18.5599994659424,0.792209148406982
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,7.72361469268799,0.65086829662323,1.55017304420471,0.252809941768646,4.6258978843689,0.666666686534882,0.897568464279175,0.472391486167908,0.0864295363426208,0.0,0.0105409258976579,0.0,0.0,0.5,3.38456106185913,0.350732952356339,2.12537145614624,0.0,0.096225045621395,0.248005643486977,2.80400538444519,0.240893259644508,414.143920898438,1.16404354572296,2.82290863990784,0.318447262048721,-0.136895745992661,2.0,12.6289024353027,175.712432861328,0.566452920436859,5.73548746109009,0.0288675129413605,-0.0305178519338369,12.1040439605713,2.7536633014679,0.111111111938953,0.0706449747085571,0.0,16.9895553588867,0.0779091194272041,0.306806236505508,0.0,1.97973811626434,112.0,0.0,75.0,-0.0146015724167228,0.0652283281087875,14.62965965271,0.5,0.0,0.400000005960464,8.10000038146973,1.41421353816986,0.0884900167584419,9.60148525238037,0.0,63.6399993896484,234.050003051758,1.38297247886658,2.14913988113403,0.837854206562042,0.65975022315979,2.93877553939819,0.681834280490875
-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%29,10.8783149719238,2.41852307319641,2.34319519996643,1.31177186965942,6.48526954650879,0.75,1.20311808586121,3.20628142356873,0.671682357788086,0.0,0.289488881826401,0.0,1.0,0.25,5.03568744659424,0.468478739261627,3.13647961616516,0.0,0.0,0.0453609228134155,4.97374963760376,0.38096958398819,1525.52685546875,2.23277378082275,6.69922828674316,0.207632824778557,-0.254723221063614,1.0,59.5270042419434,1074.53637695312,1.25990116596222,10.2831439971924,0.0,0.146929457783699,21.1477851867676,5.80563545227051,0.475017875432968,0.0215165745466948,0.0,34.4887542724609,-0.106204174458981,0.86154294013977,0.0,4.720055103302,280.0,0.0,142.0,0.000318187871016562,0.0946034938097,52.6884498596191,4.94145393371582,0.0,0.428571432828903,12.0714282989502,1.76976454257965,0.310364365577698,34.456485748291,0.0,52.5699996948242,779.049987792969,3.85517859458923,4.97323322296143,0.750127851963043,1.92071497440338,4.67999982833862,2.21879625320435
-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%2C1-2H3,22.1040840148926,14.1789312362671,5.88000011444092,4.03642845153809,14.0518970489502,0.875,3.61310958862305,19.6157245635986,1.77733945846558,0.0,0.699114620685577,0.200000002980232,0.0,0.0,10.4274559020996,0.89193731546402,6.02672100067139,0.534522473812103,0.440455734729767,1.27550840377808,8.49162292480469,0.624286234378815,3906.07202148438,6.45544815063477,12.0387439727783,1.82885372638702,-0.28435018658638,1.0,205.715759277344,3631.95825195312,3.700514793396,22.5333557128906,0.407229274511337,-0.0436582155525684,56.4373474121094,12.4864091873169,2.50380349159241,1.22729647159576,0.0,206.635040283203,0.150785148143768,8.88493728637695,2.35346102714539,15.6332731246948,2661.0,12.5511426925659,736.0,-0.242783635854721,2.62538146972656,207.410308837891,8.14021778106689,0.0,0.466666668653488,24.638671875,16.7375469207764,4.09521913528442,100.689826965332,0.0,59.3199996948242,1731.07995605469,9.6961727142334,3.86416602134705,0.801273822784424,5.17225170135498,9.86805534362793,13.1485500335693
-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%29,12.2507123947144,0.86939126253128,4.0,1.06995296478271,8.14786720275879,1.0,1.23438096046448,0.892299115657806,0.524088442325592,0.0,0.290251314640045,0.0,0.0,0.5,5.36216163635254,0.0833333358168602,1.95003366470337,0.0,0.117851130664349,0.25,2.80908989906311,0.336277455091476,1162.41748046875,3.32797622680664,3.54708576202393,0.297409504652023,-0.253738969564438,2.0,28.0616321563721,957.51806640625,1.95979905128479,9.59261512756348,0.0500000007450581,0.141891732811928,22.748140335083,5.33631658554077,1.30622267723083,0.0818719118833542,0.721124768257141,32.3524856567383,-0.153930246829987,0.463307350873947,0.0,3.87221574783325,559.0,5.35114765167236,273.0,0.237328395247459,0.0861476957798004,26.6171169281006,0.793700516223907,0.0,0.5,13.4320983886719,7.33870029449463,0.025000000372529,23.5227012634277,0.0,,512.080017089844,2.50796556472778,0.0,0.751439154148102,1.65632140636444,6.25,0.730402410030365
-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,16.0773506164551,46.4662895202637,0.473372787237167,13.1021499633789,9.1160249710083,1.0,4.779700756073,95.3409118652344,10.4271688461304,0.0,7.06581735610962,0.0,0.0,0.0,13.9834394454956,5.76606512069702,17.9416656494141,0.0,0.875347077846527,3.41489005088806,37.7298583984375,0.537679433822632,11185.0244140625,11.3360023498535,74.986930847168,10.5035638809204,0.0640422403812408,0.0,105.840286254883,5540.1494140625,8.92353630065918,17.550178527832,0.937809228897095,-0.113140396773815,46.4691123962402,9.85243892669678,6.01158380508423,3.85983943939209,0.0,125.025894165039,-0.516125321388245,5.49936676025391,0.850397050380707,13.0620403289795,612.0,0.0,218.0,0.098790593445301,12.4850835800171,277.422973632812,0.0,0.0,0.5,13.4399995803833,0.0,7.32742929458618,257.476348876953,0.0,0.0,256.109985351562,15.9948968887329,0.0,0.681740701198578,14.6378126144409,2.22222232818604,21.6349868774414
-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%2C1-2H3,14.4244394302368,2.76216554641724,4.76470565795898,1.76038193702698,9.66594505310059,0.833333313465118,1.46423423290253,2.30330276489258,1.07954955101013,1.0,0.621914625167847,1.5,0.0,0.0,6.38686609268188,0.0833333358168602,2.63327765464783,0.0,0.117851130664349,0.253436774015427,4.59542989730835,0.564009070396423,1510.95178222656,3.55050802230835,4.79465436935425,0.244929805397987,-0.52638852596283,0.0,35.1815376281738,1443.50720214844,2.33011746406555,13.3237657546997,0.0456435456871986,0.47345107793808,36.3778915405273,9.11863040924072,1.62145793437958,0.0735306888818741,0.5,46.0511436462402,-0.378824293613434,1.1253889799118,0.111803397536278,6.98641395568848,876.0,7.14792346954346,352.0,0.213353931903839,0.0750136449933052,41.8908805847168,0.333333343267441,1.0,0.454545468091965,16.3718814849854,5.09195375442505,0.0263523142784834,42.8579940795898,0.0,,1301.07995605469,5.09321546554565,0.63245552778244,0.935493528842926,3.88431334495544,7.85204076766968,1.77220225334167
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,10.8783149719238,2.62753510475159,2.02040815353394,0.88941341638565,6.54011106491089,0.5,1.04196584224701,3.17249298095703,0.434356480836868,0.0,0.11242251843214,0.0,0.0,0.0,5.30288314819336,0.536491930484772,3.33378648757935,0.0,0.0,0.0370370373129845,5.4429349899292,0.327585756778717,1806.13317871094,2.23224329948425,7.34114503860474,0.200526431202888,-0.0217668302357197,0.0,45.5709915161133,1119.21826171875,1.30823826789856,9.4300012588501,0.0,-0.0224696286022663,22.1393203735352,4.71500062942505,0.438459068536758,0.015625,0.0,35.9462699890137,-0.168950691819191,0.691946685314178,0.0,3.74139356613159,272.0,0.25,132.0,0.0194336883723736,0.0864933356642723,64.5110931396484,9.1254653930664,0.0,0.333333343267441,12.0714282989502,5.24148273468018,0.302450954914093,65.2825164794922,0.0,47.5800018310547,14.0600004196167,3.1923041343689,0.0,0.572879195213318,1.89992594718933,4.67999982833862,1.95765221118927
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,11.1902341842651,1.64220476150513,6.1875,0.90626209974289,6.41323232650757,1.0,1.7990380525589,1.80019319057465,0.160761013627052,0.0,0.0836516320705414,0.0,1.0,0.0,3.56673288345337,0.433012694120407,2.35468101501465,0.5,0.0,0.0,2.44177794456482,0.290184408426285,945.833984375,1.37197804450989,2.54156088829041,0.0,-0.211660414934158,0.0,22.3966674804688,783.345153808594,0.794627845287323,10.1817407608032,0.0,0.0710713490843773,18.0557765960693,5.69905614852905,0.377961158752441,0.0,0.333333343267441,21.3818340301514,0.0193056203424931,1.36988174915314,0.25,4.68448734283447,332.0,0.0,159.0,0.00876501575112343,0.0,22.5236263275146,0.333333343267441,0.0,0.5,14.0,1.0,0.237170830368996,23.3926792144775,1.0,79.4800033569336,779.049987792969,2.13768196105957,2.98176050186157,0.803482115268707,1.41240847110748,6.47750854492188,1.29109275341034
-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%2C1H3,15.5791397094727,7.63005495071411,3.92561984062195,4.49433612823486,10.5763349533081,1.0,1.76291561126709,8.89351177215576,3.16883969306946,0.0,1.84673511981964,0.0,0.0,0.0,8.1002082824707,0.488641947507858,3.96077990531921,0.0,0.144337564706802,0.268728733062744,5.99977159500122,0.293895304203033,2220.77465820312,4.76872539520264,8.01576519012451,0.301031023263931,-0.158580452203751,0.0,30.5519638061523,2091.03491210938,3.454585313797,13.4432649612427,0.0559016987681389,0.000962500867899507,31.7079105377197,9.9980812072754,2.15388417243958,0.0950840264558792,0.5,44.6260566711426,0.0097903711721301,2.43861675262451,0.265165030956268,9.92198753356934,1003.0,14.3924131393433,357.0,0.0326140969991684,0.163624063134193,44.4106216430664,1.53261888027191,0.0,0.5,16.84375,14.4207906723022,0.780330061912537,40.0688934326172,0.0,,1387.06005859375,8.42952251434326,1.26491105556488,0.721796274185181,6.38297939300537,7.2664361000061,5.42511558532715
-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%2C1H2,13.6712083816528,17.654426574707,0.998959422111511,5.9508228302002,8.11393165588379,0.5,2.80291223526001,29.7396392822266,4.23353624343872,0.0,2.29388308525085,0.0,0.0,0.0,9.32112979888916,2.54480147361755,9.36445236206055,0.0,0.161900758743286,0.829890787601471,16.4300899505615,0.342368513345718,5729.45654296875,5.83734703063965,27.4662532806396,2.45943522453308,-0.0140093760564923,0.0,79.7020263671875,3299.20776367188,4.10719728469849,14.5876550674438,0.151484087109566,-0.11138341575861,35.613899230957,8.35483455657959,2.28477692604065,0.810432255268097,0.0,79.8440246582031,-0.0686454325914383,2.99182367324829,0.324377715587616,9.29447555541992,459.0,0.0,192.0,-0.0426623672246933,2.47151970863342,159.398941040039,7.24288654327393,0.0,0.333333343267441,13.0050001144409,3.14734530448914,2.90385413169861,124.881561279297,0.0,0.0,370.079986572266,9.79196166992188,0.0,0.660622954368591,7.46047782897949,3.17896270751953,10.2446041107178
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,11.9222850799561,2.9832911491394,2.48828125,1.84061539173126,7.39966535568237,0.75,2.35380864143372,3.666170835495,0.98825889825821,0.0,0.641666293144226,0.0,0.0,0.25,5.42431783676147,0.36982524394989,3.06982517242432,0.0,0.0641500279307365,0.347716152667999,5.29395484924316,0.436678647994995,1974.83276367188,3.92355966567993,8.15641498565674,0.615596115589142,-0.261816471815109,2.0,47.1749382019043,1635.98510742188,2.06961703300476,10.6995363235474,0.0279508493840694,0.110318750143051,27.6350154876709,6.04374742507935,1.42892241477966,0.117107070982456,0.0,75.3890151977539,0.0260087978094816,3.46349477767944,0.892755091190338,7.10094261169434,405.0,3.96540641784668,183.0,-0.228164657950401,0.171335071325302,42.1041107177734,4.24264049530029,0.0,0.428571432828903,12.4567470550537,6.87156677246094,0.103087343275547,39.1493873596191,1.0,62.6800003051758,201.070007324219,3.29388976097107,0.0,0.824535429477692,2.54415130615234,4.34911251068115,1.9916273355484
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,5.11288404464722,0.153093114495277,1.5,0.632392168045044,3.3938467502594,0.333333343267441,0.288675129413605,0.144337564706802,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,1.89384686946869,0.0,0.40824830532074,0.0,0.0,0.102062076330185,0.433012694120407,0.119860500097275,188.0625,0.901047587394714,0.40824830532074,0.102062076330185,-0.0240863692015409,1.0,7.77446889877319,27.6939754486084,0.20412415266037,4.44378232955933,0.0,-0.0319590643048286,7.33209180831909,2.91123104095459,0.0,0.0883883461356163,0.0,8.66418361663818,-0.00359773938544095,0.102062076330185,0.0,2.09933519363403,42.0,6.08364343643188,45.0,-0.000287080794805661,0.0360843911767006,5.66418409347534,0.0,0.0,0.25,5.14285707473755,3.04182171821594,0.0,1.33209192752838,0.0,17.0699996948242,247.009994506836,1.4112309217453,0.0,0.321160882711411,0.946114242076874,2.34375,0.144337564706802
-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,15.5791397094727,2.35777282714844,3.44047069549561,1.79920256137848,10.6200456619263,0.800000011920929,1.52712869644165,2.92925190925598,0.89597338438034,0.0,0.503219425678253,0.0,1.0,0.0,8.29075717926025,0.688258171081543,4.19486522674561,0.0,0.0,0.268728733062744,7.2463264465332,0.331310391426086,3048.32055664062,5.46850252151489,10.7125568389893,0.301031023263931,-0.172481164336205,0.0,32.7092437744141,2821.05224609375,3.35092282295227,12.2043514251709,0.0,0.098351038992405,27.5303554534912,6.98839902877808,2.2491466999054,0.0748005658388138,0.5,40.7556800842285,-0.173962950706482,0.695698022842407,0.0279508493840694,5.23150253295898,942.0,14.0052347183228,333.0,0.163497358560562,0.0793963372707367,47.6760749816895,3.5395290851593,0.0,0.444444447755814,16.84375,18.0313930511475,0.213764876127243,50.4690246582031,0.0,,834.049987792969,3.83358073234558,0.0,0.71866762638092,2.68179655075073,7.2664361000061,1.61544716358185
-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%2C1H3,16.8196258544922,2.21787714958191,5.5,1.4424055814743,11.0240755081177,1.0,1.42194581031799,2.13566446304321,0.88371878862381,0.0,0.386247873306274,0.0,0.0,0.0,7.66892004013062,0.38490018248558,3.31335735321045,0.200000002980232,0.144337564706802,0.138888895511627,5.36084032058716,0.550151169300079,2208.0,3.77246165275574,6.31974506378174,0.337396234273911,-0.374109864234924,1.0,48.767162322998,1933.97277832031,2.5493061542511,14.9575386047363,0.0527046285569668,0.164148956537247,32.1809692382812,8.38922882080078,1.39521718025208,0.0471856482326984,0.0,47.1983489990234,-0.0434444472193718,0.81125545501709,0.0,6.21524238586426,1313.0,8.35640335083008,455.0,-0.139303356409073,0.101916909217834,53.1175231933594,3.51675915718079,0.0,0.5,19.3263893127441,10.7220325469971,0.103894390165806,67.4676971435547,0.0,,1258.07995605469,3.99408674240112,0.705183923244476,0.845750093460083,3.08331823348999,9.474609375,1.40104818344116
-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%2C1-2H3,21.3467235565186,1.31220436096191,6.99768590927124,1.62496542930603,14.6557283401489,1.0,1.41611611843109,1.41808581352234,0.768447875976562,0.0,0.406992077827454,1.0626585483551,0.0,0.0,10.2691268920898,0.303155303001404,3.66347503662109,0.918299555778503,0.0,0.25,6.07922649383545,0.930115342140198,2845.96215820312,6.86257982254028,8.35843467712402,0.34274035692215,-0.572204411029816,1.0,34.9523086547852,2675.41528320312,4.33945369720459,16.233736038208,0.0,0.297173351049423,35.8197555541992,8.73488807678223,2.97925233840942,0.0722222253680229,0.5,47.7287712097168,-0.53482460975647,0.481433391571045,0.0,5.7615385055542,2630.0,12.8536071777344,698.0,0.445042312145233,0.0640665143728256,52.6426734924316,7.73351860046387,0.0,0.5,24.638671875,22.1577701568604,0.0668821558356285,54.3018379211426,0.0,103.559997558594,1531.07995605469,3.87170839309692,2.72532725334167,0.839248418807983,2.53530478477478,12.8888893127441,1.00851500034332
-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%2C1-3H3,15.6209554672241,2.46755790710449,4.48753452301025,1.54092633724213,9.78671264648438,0.800000011920929,2.52648544311523,2.84357643127441,0.964818298816681,0.0,0.519043564796448,0.0,1.0,0.0,7.19764614105225,0.753933906555176,4.34382247924805,0.0,0.144337564706802,0.151374712586403,5.48592615127563,0.286580473184586,2449.53588867188,3.72408008575439,7.53024482727051,0.291233360767365,-0.148392304778099,0.0,38.2799415588379,2300.33618164062,2.64755797386169,13.9631786346436,0.0559016987681389,-0.0119691276922822,27.4264812469482,7.60892820358276,1.60076749324799,0.0520071126520634,0.5,42.0220375061035,0.024682080373168,2.02014660835266,0.288675129413605,7.01827144622803,897.0,4.30137777328491,318.0,-0.00077779171988368,0.100718222558498,42.4714469909668,3.87917613983154,0.0,0.444444447755814,17.3553714752197,11.1031303405762,0.291222631931305,45.2812843322754,0.0,,1429.06005859375,3.90527963638306,3.50282764434814,0.853492021560669,2.54655718803406,7.05078125,2.17145109176636
-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%29,10.1712083816528,1.5317987203598,2.08333325386047,0.694724321365356,5.94726467132568,0.5,1.28246867656708,1.82233166694641,0.287960469722748,0.0,0.0782040655612946,0.0,1.0,0.5,4.73185920715332,0.572955191135406,3.29137468338013,0.0,0.0,0.0453609228134155,4.43351984024048,0.413994669914246,1299.90417480469,2.13841938972473,6.28542757034302,0.207632824778557,-0.145025447010994,1.0,38.4071731567383,763.328063964844,1.10502922534943,8.28170585632324,0.0,-0.121415629982948,20.017951965332,4.11445999145508,0.431824386119843,0.0139754246920347,0.0,33.4705390930176,0.113941840827465,0.58396053314209,0.0,3.21195435523987,226.0,0.0,119.0,-0.100691109895706,0.0625963509082794,50.5102043151855,8.09800910949707,0.0,0.333333343267441,11.0769233703613,0.0,0.19560481607914,40.6804885864258,0.0,,100.069999694824,2.40994381904602,0.0,0.517884075641632,1.26207494735718,4.02216053009033,1.38045263290405
-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%2C3-4H2,11.9222850799561,3.6075336933136,2.48828125,2.48183035850525,7.39966535568237,0.75,2.35380864143372,4.68471479415894,1.46552443504333,0.0,0.995282053947449,0.0,0.0,0.25,5.42431783676147,0.36982524394989,3.06982517242432,0.0,0.0641500279307365,0.347716152667999,5.29395484924316,0.43500217795372,2060.90991210938,3.92355966567993,8.15641498565674,0.615596115589142,-0.228622242808342,2.0,47.1749382019043,1696.76635742188,2.06961703300476,11.1137495040894,0.0372678004205227,0.0984530672430992,27.6350154876709,6.59340715408325,1.42892241477966,0.184332758188248,0.0,75.3890151977539,-0.0228299684822559,3.56898164749146,0.892755091190338,7.77732419967651,405.0,3.96540641784668,183.0,-0.199142158031464,0.278502225875854,42.1041107177734,4.24264049530029,0.0,0.428571432828903,12.4567470550537,6.87156677246094,0.149249538779259,39.1493873596191,1.0,62.6800003051758,385.070007324219,4.03246784210205,0.0,0.787554740905762,3.24216198921204,4.34911251068115,2.3341372013092
-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%2C1-6H3,17.361442565918,3.48615097999573,4.15879011154175,1.95373404026031,10.6407718658447,1.0,2.60959553718567,3.88032364845276,1.36320388317108,0.0,0.610835075378418,0.0,2.0,0.100000001490116,8.33311748504639,1.08662402629852,5.83533191680908,0.0,0.0,0.136082768440247,8.01158237457275,0.110232055187225,3093.99829101562,4.58818483352661,10.1660957336426,0.282691568136215,-0.0408682525157928,0.0,24.5489387512207,2675.8642578125,3.58888578414917,15.0132293701172,0.0,-0.00921308621764183,24.6641845703125,8.31003284454346,1.85453188419342,0.0481125228106976,0.0,37.328369140625,-0.00650922022759914,1.78978300094604,0.125,7.48159074783325,1156.0,4.71541213989258,372.0,0.015094724483788,0.073350615799427,41.9925537109375,8.03254318237305,0.0,0.5,19.3263893127441,15.7778415679932,0.543033123016357,37.9925537109375,0.0,40.4599990844727,2198.02001953125,4.74245452880859,11.8939819335938,0.505426228046417,2.97808885574341,7.48611116409302,3.18396806716919
-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%29,25.8192615509033,2.03839635848999,7.15856647491455,2.27375292778015,17.2780952453613,1.0,2.54052472114563,2.28320217132568,1.21420633792877,0.0,0.70404839515686,0.0,2.0,1.85661208629608,13.1640119552612,0.793623507022858,6.22369956970215,0.686807036399841,0.0,0.280068963766098,9.09249496459961,0.542315006256104,3996.28662109375,8.7222671508789,12.8051338195801,0.517360031604767,-0.156027793884277,4.0,43.2212219238281,3615.015625,6.16128015518188,18.5999393463135,0.0,-0.0739272758364677,43.8993301391602,10.2956247329712,4.63225984573364,0.097654014825821,0.965489387512207,62.2516403198242,-0.0905019268393517,0.811091959476471,0.0,7.36811017990112,4182.0,11.7611560821533,943.0,-0.0288224350661039,0.132100954651833,70.2455520629883,14.1615562438965,0.0,0.5,28.994083404541,28.1874618530273,0.12332459539175,67.7951889038086,0.0,155.050003051758,1876.11999511719,5.14262294769287,1.7211811542511,0.857674539089203,3.42178750038147,13.3752069473267,1.63616645336151
-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%2C1H3,14.5875759124756,2.57488942146301,4.25,1.8343311548233,9.54866027832031,0.800000011920929,1.64893853664398,2.90368175506592,1.2023104429245,0.0,0.63822990655899,0.0,1.0,0.0,6.65785646438599,0.308925569057465,3.22963523864746,0.0,0.144337564706802,0.170103460550308,5.72910070419312,0.297450453042984,2287.609375,3.60843563079834,7.15706396102905,0.22113448381424,-0.144292622804642,0.0,37.2799415588379,2197.52783203125,2.58756160736084,13.136905670166,0.0559016987681389,-0.0125471195206046,26.4264812469482,7.6764702796936,1.48720228672028,0.0635847300291061,0.5,39.1879425048828,0.0031556102912873,0.931535124778748,0.0559016987681389,6.04389476776123,790.0,9.83856391906738,291.0,0.00793385040014982,0.086346834897995,39.9731712341309,1.65096366405487,0.0,0.444444447755814,16.3718814849854,8.78538227081299,0.128973498940468,51.3306350708008,0.0,,1384.06005859375,4.1069598197937,0.482744693756104,0.816309750080109,3.06139326095581,7.31985712051392,1.6217337846756
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,9.35337162017822,1.46831023693085,2.49307489395142,0.84147435426712,5.40970230102539,1.0,1.98176753520966,1.72230970859528,0.353064090013504,0.0,0.15523587167263,0.0,1.0,0.0,3.82292246818542,0.599679350852966,2.9506402015686,0.0,0.0,0.0680413842201233,2.99169087409973,0.0887349471449852,979.30615234375,1.8916779756546,3.91468596458435,0.170103460550308,-0.0199520103633404,0.0,20.4872226715088,595.306640625,1.13111865520477,8.31315803527832,0.0,-0.045547753572464,14.2838296890259,4.27858734130859,0.416503101587296,0.0240562614053488,0.0,22.5676593780518,0.0203751716762781,1.56154644489288,0.25,4.32339096069336,189.0,1.65096366405487,110.0,0.00658525573089719,0.0500636547803879,23.4996452331543,1.65096366405487,0.0,0.5,10.0833330154419,5.85380077362061,0.292257726192474,14.2355670928955,0.0,20.2299995422363,493.019989013672,2.11644005775452,2.63161587715149,0.790955007076263,1.15395152568817,3.3950617313385,1.60304808616638
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,11.9662551879883,0.676681220531464,4.07679986953735,0.739975929260254,7.70190715789795,0.800000011920929,0.743570029735565,0.716039001941681,0.347360581159592,,0.168736919760704,0.200000002980232,,0.200000002980232,4.8246955871582,0.248005643486977,1.94548285007477,1.26491105556488,0.0,0.0833333358168602,3.19577264785767,0.545748293399811,1121.61254882812,2.69946551322937,4.3730788230896,0.096225045621395,-0.363224506378174,,19.0978755950928,968.364685058594,1.52689099311829,9.35660743713379,0.0,0.191436752676964,17.9925518035889,5.13541078567505,0.939217805862427,0.0277777779847383,0.0,23.5414905548096,-0.029384208843112,0.227670907974243,0.0,2.98652410507202,446.0,4.75757694244385,210.0,-0.327122509479523,0.0277777779847383,25.3209190368652,3.96540641784668,,0.444444447755814,14.0625,9.16719913482666,0.0448895953595638,26.6492881774902,,52.5999984741211,660.039978027344,1.91775572299957,1.83659911155701,0.73504251241684,1.25680637359619,7.34999990463257,0.505391359329224
-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%29,10.7151784896851,1.13314759731293,3.59183669090271,0.911625981330872,6.50290775299072,1.0,1.28202176094055,1.51129293441772,0.406637728214264,0.0,0.13314488530159,0.0,1.0,0.5,4.30905485153198,0.284517794847488,2.33358860015869,0.666666686534882,0.0,0.0555555559694767,2.55570721626282,0.462374329566956,1117.76635742188,2.36031723022461,3.85326457023621,0.205950379371643,-0.165841609239578,1.0,39.4616661071777,712.489624023438,1.38072717189789,9.02719783782959,0.0,-0.205116018652916,21.1835803985596,4.62962436676025,0.611921787261963,0.020833333954215,0.0,33.1453514099121,0.18231463432312,0.614465534687042,0.0,3.60075283050537,318.0,0.908560276031494,168.0,-0.00785452965646982,0.0793735086917877,42.568286895752,3.87917613983154,0.0,0.5,12.0714282989502,7.42111539840698,0.145718693733215,32.4479637145996,0.0,46.5299987792969,179.059997558594,2.34347581863403,0.0,0.725341320037842,1.34579718112946,5.18559551239014,1.16525530815125
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,5.91421365737915,1.55622899532318,6.0,0.0,3.06066012382507,1.0,1.56066012382507,0.400891870260239,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.75,0.0,0.0,0.0,1.0,0.164992839097977,188.636016845703,0.0,0.25,0.0,-0.106648869812489,0.0,15.0727415084839,102.967315673828,0.0,6.25521373748779,0.0,-0.0220172274857759,8.6164779663086,3.92310404777527,0.0,0.0,0.0,10.1179227828979,0.0825010687112808,2.20710682868958,0.5,4.54182052612305,46.0,1.0,38.0,-0.0363313965499401,0.0,6.44227266311646,0.0,0.0,0.5,7.0,0.0,0.0,8.85521221160889,0.0,0.0,319.019989013672,1.46155202388763,0.0,0.60404109954834,1.20267558097839,2.34375,1.06066012382507
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,9.8449354171753,0.541674971580505,3.70370364189148,0.564120888710022,6.09222412109375,0.75,1.0618349313736,0.525110840797424,0.28332856297493,0.0,0.0945765152573586,0.0,1.0,0.5,3.88818764686584,0.235702261328697,1.92735350131989,0.666666686534882,0.0,0.0833333358168602,1.82243645191193,0.38379779458046,733.721923828125,1.87254202365875,2.34208154678345,0.142258897423744,-0.153553768992424,1.0,23.0361614227295,524.53466796875,1.10182154178619,7.78435516357422,0.0,-0.150664940476418,16.2801055908203,4.12189674377441,0.553838074207306,0.0277777779847383,0.0,23.6704959869385,0.123567394912243,0.427579373121262,0.0,2.99212765693665,262.0,3.53277564048767,144.0,0.0386367365717888,0.0428372696042061,21.7807807922363,2.40685200691223,0.0,0.428571432828903,11.0769233703613,6.28519821166992,0.0215165745466948,16.8799991607666,0.0,46.5299987792969,328.040008544922,1.6918066740036,1.70914804935455,0.775847613811493,0.975118100643158,5.02422142028809,0.550152063369751
-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%29,11.7591485977173,1.63325119018555,2.83111119270325,1.22671377658844,7.51596832275391,1.0,1.96519804000854,1.84952402114868,0.60541707277298,,0.323538035154343,0.333333343267441,,0.0,5.36593198776245,0.136082768440247,2.73729491233826,0.63245552778244,0.0833333358168602,0.341746121644974,4.53355503082275,0.422109037637711,1305.22058105469,3.6977527141571,6.39498090744019,0.58547580242157,-0.309886932373047,,18.6833953857422,1047.15185546875,2.29166650772095,9.65008163452148,0.0360843911767006,0.124199606478214,18.9928302764893,5.16204738616943,1.52478992938995,0.135100573301315,0.0,29.2060451507568,0.0409429334104061,1.09919619560242,0.144337564706802,4.39117097854614,425.0,3.14734530448914,208.0,-0.165384143590927,0.190714806318283,25.2652988433838,3.14734530448914,,0.5,12.4567470550537,6.85405731201172,0.0328614637255669,21.6570148468018,,51.0499992370605,784.039978027344,2.44751119613647,3.10280632972717,0.611912786960602,1.81172013282776,4.7039999961853,1.08976674079895
-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%2C1-2H3,12.9578189849854,1.30304384231567,3.75,1.42042076587677,8.69837760925293,1.0,0.970227897167206,1.68163049221039,0.662008166313171,0.0,0.376480937004089,0.0,0.0,0.0,6.04701137542725,0.367711216211319,2.47874140739441,0.0,0.0,0.20412415266037,3.66945195198059,0.207722350955009,1875.41162109375,3.88240218162537,5.67989349365234,0.117851130664349,-0.12873138487339,1.0,19.1344566345215,1727.71813964844,2.071697473526,10.7063150405884,0.0,0.0487277060747147,19.8306484222412,6.00955057144165,1.43432748317719,0.0641500279307365,0.0,26.0517425537109,-0.024456487968564,0.540930271148682,0.0,4.48704481124878,575.0,13.9952611923218,231.0,0.00293182791210711,0.0370370373129845,27.660737991333,4.24264049530029,0.0,0.5,14.4099721908569,14.2708406448364,0.113993309438229,27.9931087493896,0.0,20.3099994659424,990.02001953125,2.95353531837463,2.55577230453491,0.706077873706818,2.02678084373474,6.96320009231567,1.02157700061798
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,7.39734125137329,0.439826399087906,3.11111116409302,0.564235091209412,4.7876935005188,1.0,0.61237245798111,0.377862244844437,0.214650183916092,0.0,0.097739204764366,0.0,0.0,0.0,2.5294828414917,0.0,0.642228543758392,0.0,0.0,0.102062076330185,1.04188847541809,0.0299612805247307,488.340484619141,1.45456779003143,1.09341299533844,0.0721687823534012,-0.00714539038017392,0.0,10.3599882125854,331.228759765625,0.595522046089172,6.24855852127075,0.0,-0.0102679599076509,10.1661853790283,3.58316898345947,0.319035589694977,0.0320750139653683,0.0,12.3323707580566,0.0014676081482321,0.353553384542465,0.0,2.66700649261475,126.0,7.73231601715088,92.0,0.000889695598743856,0.0226804614067078,9.16618537902832,0.5,0.0,0.5,8.10000038146973,5.63817358016968,0.0,7.33237028121948,0.0,26.0200004577637,439.010009765625,1.40050220489502,1.15470051765442,0.751647353172302,0.985878348350525,4.0,0.321975260972977
-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%2C1-8H3,24.8551597595215,3.53364133834839,13.0375738143921,1.98293280601501,15.5625867843628,1.0,2.74146008491516,3.44261074066162,1.41013729572296,0.0,0.529545068740845,0.0,0.0,0.0,10.1511459350586,0.534517824649811,4.92043304443359,0.5,0.0,0.0589255653321743,6.3897385597229,0.286501944065094,3101.64038085938,4.19538545608521,6.55721378326416,0.218443363904953,-0.205071851611137,1.0,34.5489387512207,2660.9443359375,3.26522040367126,21.8660202026367,0.0,0.116259053349495,33.9962768554688,11.7496709823608,1.74521541595459,0.0441941730678082,0.0,44.4386520385742,-0.0611844472587109,1.89205646514893,0.176776692271233,9.44122123718262,4618.0,19.1707859039307,1141.0,0.00548312906175852,0.158098042011261,45.6604614257812,3.01175236701965,0.0,0.5,31.0303039550781,18.6885356903076,0.249318152666092,38.6641845703125,0.0,26.2999992370605,4569.02001953125,5.81564903259277,8.3827018737793,0.735034584999084,3.73140048980713,16.6316928863525,2.71184825897217
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,8.76758480072021,1.45228886604309,1.33136093616486,0.994844377040863,5.61099052429199,0.666666686534882,1.54011297225952,1.43801152706146,0.430215120315552,0.0,0.219275966286659,0.0,1.0,0.94494080543518,4.40215826034546,0.428855359554291,2.80213809013367,0.0,0.0680413842201233,0.383682519197464,4.93283939361572,0.272041648626328,1207.29064941406,2.81080460548401,6.51542568206787,0.684640526771545,-0.165845021605492,2.0,20.8111476898193,650.422912597656,1.36740863323212,6.38743495941162,0.048472922295332,0.149628207087517,22.3943252563477,4.05389451980591,0.844240128993988,0.145005211234093,0.0,28.7728691101074,-0.182315424084663,0.542526960372925,0.0323152802884579,3.26986527442932,170.0,3.96540641784668,105.0,0.0627093464136124,0.182958841323853,26.8850765228271,2.38110160827637,0.0,0.400000005960464,8.59171581268311,5.55315780639648,0.11712346971035,17.5436458587646,0.0,71.620002746582,192.050003051758,2.35721158981323,0.0,0.843316614627838,1.71350407600403,2.75,1.03281950950623
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,10.0080718994141,1.27276432514191,2.26843094825745,0.856650769710541,6.07458591461182,0.666666686534882,1.05193173885345,1.48338282108307,0.244910433888435,0.0,0.100036710500717,0.0,1.0,0.5,4.2009105682373,0.331264495849609,2.37329196929932,0.5,0.0,0.0555555559694767,4.11451005935669,0.414149522781372,1164.56408691406,2.40202164649963,5.51226091384888,0.182469829916954,-0.179846987128258,1.0,30.7489147186279,794.781677246094,0.84684157371521,8.18619728088379,0.0,0.0126771638169885,18.2318420410156,4.08468055725098,0.480059146881104,0.020833333954215,0.0,27.9097862243652,-0.167819365859032,0.486501425504684,0.0,3.05700969696045,226.0,1.0,107.0,0.161904260516167,0.0661673992872238,35.0153160095215,6.08364343643188,0.0,0.400000005960464,11.0769233703613,4.74510288238525,0.0984921529889107,37.8123054504395,0.0,46.5299987792969,205.050003051758,2.08938550949097,1.61098504066467,0.775635361671448,1.39634561538696,4.48148155212402,0.953509449958801
-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%2C1-2H3,15.9493827819824,2.61138033866882,4.99671268463135,3.5913724899292,10.66823387146,1.0,1.08251559734344,3.32676243782043,1.98993325233459,0.0,1.34679663181305,0.0,0.0,0.25,7.11196231842041,0.296023726463318,2.68069767951965,0.400000005960464,0.0,0.157617628574371,4.97807788848877,0.385847330093384,2567.93286132812,4.68354272842407,6.81432247161865,0.234186708927155,-0.0798235014081001,2.0,30.8111476898193,2340.74169921875,3.1129903793335,14.4681510925293,0.0,-0.050405390560627,28.0554981231689,9.57429885864258,2.0134174823761,0.212861090898514,0.0,35.8306770324707,-0.134456500411034,0.628559231758118,0.0,7.28036165237427,1086.0,8.3165111541748,403.0,-0.0170368682593107,0.170400381088257,39.6610488891602,7.13593721389771,0.0,0.5,18.3402652740479,16.4871616363525,0.141514807939529,42.7083549499512,1.0,,2038.05004882812,5.69771766662598,2.15865564346313,0.753053843975067,4.63077735900879,9.33333301544189,1.58955371379852
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,5.98312759399414,0.088967464864254,1.79999995231628,0.185819894075394,3.78769373893738,0.666666686534882,0.577350258827209,0.0860826075077057,0.0298142395913601,0.0,0.0,0.0,2.0,0.200000002980232,2.30453038215637,0.0,0.81649661064148,0.0,0.0,0.0833333358168602,0.760079681873322,0.198094815015793,212.157257080078,1.30473780632019,1.13807117938995,0.16666667163372,-0.0912953838706017,0.0,10.2689142227173,53.5209732055664,0.333333343267441,3.94355487823486,0.0,-0.0210751444101334,9.35654258728027,2.00511074066162,0.0,0.0166666675359011,1.0,12.4358568191528,0.0631899237632751,0.115470051765442,0.0,1.24973106384277,62.0,1.0,58.0,-0.0779722630977631,0.01490711979568,9.10348606109619,0.333333343267441,0.0,0.400000005960464,6.125,2.82842707633972,0.0,2.66418385505676,0.0,32.5900001525879,88.0400009155273,0.6363884806633,0.0,0.561708986759186,0.31819424033165,2.51999998092651,0.118306443095207
-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%2C1-4H3,11.7591485977173,2.10364699363708,2.83111119270325,1.34949052333832,7.51596832275391,0.800000011920929,1.94968259334564,2.38561940193176,0.802255868911743,0.0,0.429923564195633,0.0,0.0,0.0,5.27386426925659,0.164266422390938,2.73131132125854,0.0,0.0,0.116153903305531,4.94963073730469,0.221784844994545,1763.73461914062,3.64696288108826,6.79439353942871,0.347887694835663,-0.0921007469296455,0.0,17.1344566345215,1356.21643066406,2.4912314414978,10.4247560501099,0.0,-0.0378637462854385,17.9965553283691,5.76529026031494,1.68680465221405,0.0420984588563442,0.0,26.8272018432617,0.0082508884370327,1.18406677246094,0.144337564706802,4.81444072723389,425.0,3.24283146858215,223.0,-0.0330193378031254,0.108837112784386,25.1627388000488,3.30192732810974,0.0,0.444444447755814,12.4567470550537,9.20227718353271,0.0625,21.9965553283691,0.0,,985.02001953125,2.76106548309326,4.5214262008667,0.798924922943115,2.21726036071777,4.7039999961853,1.29027354717255
-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,,,6.0,,,999.0009765625,,,,0.0,,0.0,0.0,1.62865054607391,,,,0.730296730995178,,,,0.74937242269516,,,,,-0.358416616916656,3.0,44.1150054931641,,,,,0.099127359688282,31.2985782623291,,,,0.0,51.6930084228516,0.020768828690052,,,,24000002048.0,4.52188587188721,-1539607552.0,-0.434852689504623,,52.8098297119141,6.48384094238281,0.0,0.999000012874603,23.0400009155273,14.4383792877197,,49.9362373352051,0.0,83.5,361.109985351562,,0.0,0.483642786741257,,9.27392292022705,
-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%2C1H3,14.9138488769531,1.81097424030304,3.62130188941956,1.37162125110626,9.34155368804932,1.0,2.36467933654785,1.92012345790863,0.754760503768921,0.0,0.464842200279236,0.0,0.0,0.0,7.18844079971313,0.786957681179047,4.44852209091187,0.0,0.0,0.138888895511627,6.05244159698486,0.594916343688965,1992.6435546875,4.07628583908081,7.99207496643066,0.272249013185501,-0.272082686424255,1.0,34.0733184814453,1578.6201171875,2.67729735374451,11.2944574356079,0.0,-0.108447074890137,26.2200984954834,6.34039735794067,2.02689647674561,0.0541300922632217,0.333333343267441,43.5361862182617,0.0903846770524979,0.707448959350586,0.0134987309575081,4.85109949111938,797.0,3.92513632774353,317.0,-0.00165700307115912,0.0933028012514114,48.9999122619629,3.92513632774353,0.0,0.5,16.3718814849854,8.69380855560303,0.168842926621437,40.5771141052246,0.0,,776.080017089844,3.57219219207764,1.22089838981628,0.729749619960785,2.26736545562744,6.40582704544067,1.52401638031006
-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%2C1H3,15.5791397094727,2.62685322761536,3.75308632850647,2.03283381462097,10.6269588470459,1.0,1.66026616096497,2.93938231468201,1.43963015079498,0.0,0.828609704971313,0.5,0.0,0.0,7.83062505722046,0.260110020637512,3.5301513671875,0.0,0.246399641036987,0.373366594314575,6.55422782897949,0.54921168088913,2576.9951171875,4.74748420715332,8.4313440322876,0.523883938789368,-0.318835407495499,0.0,40.0544090270996,2571.51806640625,3.71878933906555,14.0835390090942,0.0899223908782005,-0.0384028926491737,30.4227561950684,8.34843254089355,2.51125693321228,0.128707602620125,0.5,46.2907791137695,0.102309867739677,0.899398744106293,0.0294627826660872,6.50120544433594,1000.0,8.59684944152832,354.0,-0.000936301541514695,0.173508182168007,45.3567276000977,2.18224716186523,0.0,0.5,16.84375,11.1509618759155,0.100940354168415,59.1927146911621,0.0,,1563.06994628906,4.4887170791626,0.689297556877136,0.835591912269592,3.46676063537598,7.2664361000061,1.63130581378937
-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%2C1-2H3,16.3280620574951,1.91883623600006,4.30839014053345,1.64509081840515,10.335259437561,1.0,2.07462286949158,2.21772146224976,0.989488005638123,0.0,0.515265464782715,0.0,1.0,0.333333343267441,7.67780923843384,0.733301997184753,4.58840990066528,0.81649661064148,0.0,0.16666667163372,6.98256731033325,0.423472315073013,2666.365234375,4.49943161010742,9.56938934326172,0.25,-0.185796201229095,1.0,39.7489128112793,2432.45239257812,3.01444935798645,13.7276496887207,0.0,-0.103609539568424,28.2318420410156,7.54888582229614,1.9277560710907,0.0555555559694767,0.0,43.906063079834,0.134018659591675,1.05220520496368,0.0279508493840694,6.05113124847412,993.0,8.69190216064453,337.0,0.0234984494745731,0.0907718539237976,48.3447151184082,3.91424512863159,0.0,0.5,18.3402652740479,15.5898456573486,0.145252838730812,43.8848533630371,0.0,46.5299987792969,1059.05004882812,3.66609668731689,2.92173647880554,0.689756155014038,2.33588099479675,7.71349859237671,1.61715066432953
-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%2C1-3H3,13.5436058044434,1.65428960323334,3.99583768844604,1.4793416261673,8.68860054016113,0.75,0.816229462623596,2.10011291503906,0.801738023757935,,0.354189842939377,0.0,,0.0,5.77849531173706,0.252697080373764,2.43504238128662,0.25,0.0,0.0680413842201233,4.17402601242065,0.433464467525482,2004.66821289062,3.67804598808289,6.2009449005127,0.135508760809898,-0.272866606712341,,27.6216793060303,1867.35388183594,2.2061812877655,11.9580812454224,0.0,0.0924912318587303,21.446569442749,6.6851634979248,1.09092390537262,0.0240562614053488,0.0,26.8893165588379,-0.09268007427454,0.403632521629333,0.0,4.27240991592407,569.0,6.41050004959106,199.0,0.0607315376400948,0.0447789765894413,35.5335540771484,3.30192732810974,,0.428571432828903,16.0555553436279,11.7720756530762,0.088229551911354,36.8369598388672,,29.5400009155273,1138.0400390625,3.13706588745117,3.27953839302063,0.687803566455841,2.1685688495636,8.22684288024902,1.07702970504761
-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%2C1-2H3,13.2925291061401,3.86199474334717,1.59933364391327,1.74781429767609,8.29334831237793,0.75,2.44306230545044,4.3005895614624,1.05126416683197,0.0,0.541323840618134,0.0,0.0,0.25,7.66134548187256,1.09219539165497,5.82714796066284,0.0,0.487938940525055,1.03428184986115,9.2583703994751,0.344547629356384,2202.01806640625,4.30947589874268,13.1276941299438,2.47626256942749,-0.163417145609856,2.0,35.3344345092773,1665.06970214844,2.95137143135071,11.4706544876099,0.425698399543762,0.133929923176765,25.0662136077881,6.40211963653564,1.57623195648193,0.481943398714066,0.0,41.242805480957,-0.233697444200516,1.73357236385345,0.176776692271233,6.28722429275513,542.0,1.79389321804047,226.0,0.173172414302826,0.951298296451569,42.958797454834,3.78929138183594,0.0,0.428571432828903,13.0050001144409,8.43566703796387,0.511588871479034,43.4339790344238,0.0,,655.049987792969,4.51534080505371,2.58640933036804,0.814193427562714,3.02415728569031,3.76470589637756,3.17748928070068
-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,12.8009653091431,16.0753898620605,0.900890529155731,4.82770586013794,7.70324802398682,1.0,2.61046195030212,26.106128692627,3.05369520187378,0.0,1.55455756187439,0.0,0.0,0.0,8.77745246887207,2.42120456695557,8.76909351348877,0.0,0.179558381438255,0.786638617515564,15.9072532653809,0.302197933197021,5204.19580078125,5.42301988601685,26.2001781463623,2.36799788475037,-0.00938520021736622,0.0,70.9892730712891,2816.2841796875,3.6037712097168,13.3240051269531,0.137066692113876,-0.0841009095311165,32.6621627807617,7.55035066604614,2.03003001213074,0.685173511505127,0.0,73.9405517578125,-0.153267174959183,2.70293641090393,0.324377715587616,8.28638744354248,388.0,1.0,166.0,0.0142642995342612,2.18948459625244,144.78271484375,5.08567523956299,0.0,0.5,12.055401802063,4.47979211807251,2.69271945953369,118.978088378906,0.0,0.0,304.070007324219,8.60579872131348,0.0,0.636049687862396,6.59653854370117,2.93877553939819,9.21094512939453
-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%29,10.7151784896851,0.92309421300888,3.59183669090271,0.750403881072998,6.50290775299072,1.0,1.26007962226868,1.03878808021545,0.359954923391342,0.0,0.132234662771225,0.0,1.0,0.5,4.42175436019897,0.353553384542465,2.51532387733459,0.666666686534882,0.0,0.0680413842201233,2.44182443618774,0.414854943752289,1002.97418212891,2.205730676651,3.46788930892944,0.184195280075073,-0.15866807103157,1.0,31.7489147186279,695.629150390625,1.2748931646347,8.84089851379395,0.0,-0.177628308534622,19.2318420410156,4.60551023483276,0.5791956782341,0.0240562614053488,0.0,29.5739707946777,0.185659170150757,0.582126975059509,0.0,3.51669716835022,316.0,1.65096366405487,168.0,-0.0368339642882347,0.0643754005432129,31.6162414550781,3.87917613983154,0.0,0.5,12.0714282989502,6.58555555343628,0.0600924119353294,27.5642414093018,0.0,46.5299987792969,302.049987792969,2.07590556144714,1.85053586959839,0.788129925727844,1.26468169689178,5.18559551239014,0.849579513072968
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,6.56891393661499,0.0838525518774986,7.19999980926514,0.211977556347847,3.62589764595032,0.666666686534882,0.81649661064148,0.154426276683807,0.0,0.0,0.0,0.0,0.0,0.0,1.32136726379395,0.0,0.577350258827209,0.0,0.0,0.0,0.333333343267441,0.127752795815468,293.127532958984,0.666666686534882,0.666666686534882,0.0,-0.081574983894825,0.0,21.6954574584961,228.941986083984,0.0,5.68328142166138,0.0,-0.00648657139390707,11.3642997741699,2.59164071083069,0.0,0.0,1.0,17.5062026977539,0.0625286996364594,0.335410207509995,0.0,1.84164083003998,74.0,0.0,56.0,-0.0573898293077946,0.0,9.94690418243408,0.333333343267441,0.0,0.400000005960464,8.0,0.0,0.0,7.67194080352783,0.0,149.360000610352,113.059997558594,0.522910177707672,0.0,0.659779369831085,0.230205103754997,3.9375,0.167705103754997
-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%2C1-14H3,49.6367340087891,10.2175445556641,14.5880489349365,6.7848014831543,30.7581310272217,0.923076927661896,7.14507865905762,12.8930768966675,4.0680136680603,0.0,2.3083975315094,4.57831048965454,5.0,2.57018876075745,23.9019260406494,2.01844692230225,15.0467081069946,7.85780143737793,0.0,0.126311302185059,24.0956211090088,2.41405749320984,9444.3603515625,14.743631362915,35.5588073730469,0.620830178260803,-1.02771043777466,3.0,79.5259628295898,10029.58203125,10.0000848770142,41.5266075134277,0.0,-0.511655390262604,78.1329498291016,23.4467678070068,6.86442995071411,0.0729258581995964,0.0,120.710205078125,0.242509827017784,3.93277454376221,0.19832518696785,19.9492092132568,20549.0,7.85652256011963,2593.0,0.259362131357193,0.257648050785065,148.128128051758,0.0,0.0,0.479999989271164,58.5696296691895,33.2530250549316,0.69092470407486,161.290588378906,0.0,,18210.1796875,14.0400400161743,35.9142837524414,0.94813311100006,10.3356018066406,25.0956726074219,7.03544282913208
-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%2C1-2H3,13.3804693222046,0.451420277357101,5.68047332763672,0.748760044574738,8.6850700378418,0.857142865657806,0.804737865924835,0.458333313465118,0.382964849472046,0.0,0.19477005302906,0.142857149243355,0.0,0.142857149243355,5.45201110839844,0.235702261328697,2.04044008255005,1.06904494762421,0.0,0.0833333358168602,2.58874797821045,0.642045915126801,1072.11938476562,2.85095953941345,3.03473854064941,0.096225045621395,-0.395910680294037,2.0,21.4578647613525,891.766784667969,1.79790842533112,10.6406850814819,0.0,0.0619498901069164,20.3249225616455,5.98922491073608,1.27131330966949,0.0215165745466948,0.0,26.0400447845459,0.0142170591279864,0.231216385960579,0.0,3.70395278930664,721.0,4.98904466629028,336.0,0.10186567902565,0.0215165745466948,27.7602214813232,2.40685200691223,0.0,0.461538463830948,16.0555553436279,9.0792064666748,0.0246471762657166,23.9298534393311,0.0,,919.049987792969,2.08288264274597,1.29867160320282,0.66638320684433,1.1821516752243,8.99173545837402,0.430390179157257
-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%29,10.1293916702271,0.734743475914001,2.53439998626709,0.659703195095062,6.70270872116089,1.0,1.0157356262207,0.678908050060272,0.368951231241226,0.0,0.188490182161331,0.0,0.0,0.0,4.41835975646973,0.19245009124279,1.94976723194122,0.0,0.0,0.222222223877907,3.41397762298584,0.36295560002327,1053.43530273438,2.16770505905151,3.68028807640076,0.344829142093658,-0.150970920920372,0.0,16.1599273681641,800.268310546875,1.62332665920258,7.6180419921875,0.0,0.119083762168884,16.4956665039062,4.55460119247437,0.850607395172119,0.0853830575942993,1.5,20.9632377624512,-0.367018163204193,0.436728298664093,0.0,3.52444648742676,306.0,0.819827675819397,178.0,0.246673852205276,0.0930871739983559,21.6589641571045,4.38093566894531,0.0,0.5,10.5155553817749,4.89979791641235,0.0448895953595638,21.0708179473877,0.0,,547.059997558594,1.93553447723389,0.0,0.869781076908112,1.18822312355042,4.24489784240723,0.62560361623764
-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%2C1-9H3,37.2664909362793,10.1143884658813,9.10374546051025,8.87255191802979,24.9674968719482,1.0,3.81543040275574,12.975754737854,6.41000366210938,0.0,4.71031808853149,2.69164729118347,0.0,0.16666667163372,19.882884979248,1.08385252952576,9.6259937286377,1.70726346969604,0.174792468547821,0.562429130077362,16.4267921447754,1.50054204463959,7900.41064453125,13.3954973220825,22.7113475799561,1.15940546989441,-0.788875102996826,2.0,59.330207824707,8123.552734375,10.2548580169678,33.7061424255371,0.174792468547821,-0.119252011179924,62.8120269775391,20.9154663085938,7.71327543258667,0.498836576938629,0.0,92.1873321533203,0.304907441139221,2.58977150917053,0.0,17.816722869873,11085.0,13.6295986175537,1859.0,-0.143466517329216,0.919857561588287,109.175727844238,34.8324012756348,0.0,0.5,41.6288070678711,47.6883773803711,0.661710023880005,117.448631286621,0.0,,13732.099609375,14.7712125778198,21.8418560028076,0.903955280780792,12.1254825592041,18.5077667236328,6.30499792098999
-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%2C1-4H3,18.9493827819824,3.899409532547,4.37950420379639,1.51287472248077,12.2692050933838,0.857142865657806,2.71531772613525,2.8157069683075,0.737823605537415,0.0,0.480643481016159,0.200000002980232,0.0,0.0,9.63742923736572,1.13627588748932,5.98103332519531,0.534522473812103,0.910683631896973,1.1217850446701,7.97088813781738,0.502260327339172,2329.46630859375,5.05591869354248,8.71452522277832,1.34208381175995,-0.24014288187027,1.0,28.6833953857422,2065.29345703125,2.95549368858337,15.5228118896484,0.866025388240814,-0.0226655192673206,29.8266448974609,8.70123195648193,2.33349704742432,0.601240515708923,0.0,42.5973892211914,0.0870278626680374,2.06621527671814,0.288675129413605,7.81001901626587,1791.0,12.5511426925659,567.0,-0.17551426589489,0.560620844364166,42.3726615905762,4.77054214477539,0.0,0.461538463830948,20.7270412445068,15.3599691390991,1.00335776805878,40.4799346923828,0.0,59.3199996948242,1951.0400390625,5.60309886932373,4.86576175689697,0.838621973991394,3.1741464138031,8.16326522827148,4.26772594451904
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,7.56047773361206,0.971701979637146,1.75,0.433317959308624,4.75321865081787,0.666666686534882,0.607487261295319,0.813612163066864,0.216540738940239,0.0,0.0380355231463909,0.0,0.0,0.0,3.25214004516602,0.19245009124279,1.53953051567078,0.0,0.0,0.0680413842201233,2.45907616615295,0.156838670372963,703.993286132812,1.23876953125,2.35705637931824,0.184195280075073,-0.0218074358999729,0.0,25.7854957580566,316.796356201172,0.652908384799957,6.44705104827881,0.0,-0.0151198050007224,14.0696601867676,3.35151720046997,0.19245009124279,0.0240562614053488,0.0,20.9731349945068,-0.108632676303387,0.389826834201813,0.0,2.52286243438721,112.0,2.94168281555176,74.0,0.0678894370794296,0.0665826052427292,25.0427951812744,2.38110160827637,0.0,0.400000005960464,8.10000038146973,6.4474196434021,0.0818317085504532,24.8331432342529,0.0,23.7900009155273,79.0299987792969,1.7045065164566,0.0,0.661681890487671,1.08658933639526,3.40828394889832,0.75816535949707
-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%2C3H2,13.0854215621948,16.9049129486084,0.855424344539642,5.89081382751465,8.27572727203369,0.5,2.68646693229675,28.0790271759033,4.16053533554077,0.0,2.56172347068787,0.0,0.0,0.0,9.63646221160889,2.41360354423523,9.02845096588135,0.0,0.279751896858215,0.970098853111267,16.5834712982178,0.254131346940994,5480.29931640625,6.56834268569946,27.8911323547363,2.74808025360107,-0.00357348960824311,0.0,64.2765197753906,3404.0166015625,4.79024696350098,13.4745693206787,0.230051502585411,-0.103815689682961,32.7104225158691,8.04552745819092,3.16466569900513,0.845332324504852,0.0,74.0370788574219,-0.12751305103302,2.75688409805298,0.324377715587616,8.9014196395874,448.0,1.88988161087036,198.0,0.0828616917133331,2.54049110412598,139.927490234375,7.38313722610474,0.0,0.333333343267441,11.7959184646606,7.7707200050354,2.70829272270203,113.313598632812,0.0,0.0,535.059997558594,9.41585636138916,0.0,0.618587136268616,7.61427307128906,2.86127543449402,9.48432064056396
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,10.4138488769531,2.09020113945007,1.8512396812439,2.00973010063171,7.22034692764282,1.0,1.24401688575745,2.26133227348328,1.21293890476227,0.0,0.850699126720428,0.0,0.0,0.0,5.68994283676147,0.16666667163372,2.43835973739624,0.0,0.096225045621395,0.355904757976532,3.9429612159729,0.312437683343887,1876.92956542969,4.19219064712524,5.56265640258789,0.584163963794708,-0.164254426956177,1.0,28.7499504089355,1328.30102539062,2.84533095359802,9.48421573638916,0.1875,-0.00729036005213857,24.6759738922119,6.03607511520386,2.11367774009705,0.280807912349701,0.333333343267441,44.8041610717773,-0.105811543762684,0.875813603401184,0.0,5.46184968948364,341.0,1.65096366405487,203.0,0.178751662373543,0.280443072319031,31.5877819061279,5.77347040176392,0.0,0.5,10.1730108261108,7.05972480773926,0.0916666686534882,24.2846279144287,2.0,,319.049987792969,4.03639268875122,1.62648916244507,0.865489184856415,3.20356154441833,3.78559994697571,1.4838535785675
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,3.5773503780365,0.0,,0.0,1.73205077648163,1.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.113729648292065,0.0,0.0,0.0,0.0,-0.084744393825531,0.0,98.2289352416992,0.0,0.0,5.6391658782959,0.0,0.0278795715421438,16.2570877075195,2.92244052886963,0.0,0.0,0.0,83.5319900512695,0.0,2.5250928401947,0.0,4.79835081100464,9.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.645112633705139,0.0,1.33333337306976,0.0
-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%29,10.5520420074463,0.697168111801147,4.3878116607666,0.682373344898224,6.61339235305786,1.0,1.10517168045044,0.655602872371674,0.463609933853149,0.0,0.144208952784538,0.0,0.0,0.0,3.63973236083984,0.0,1.30262875556946,0.0,0.0,0.0680413842201233,2.45553708076477,0.360783010721207,1023.17156982422,2.16166663169861,2.7310836315155,0.164266422390938,-0.337742358446121,0.0,23.5126934051514,886.213745117188,1.70418262481689,9.39012813568115,0.0,0.359437346458435,17.6135902404785,5.11545133590698,0.670489072799683,0.0180421955883503,4.0612621307373,25.9030170440674,-0.39618182182312,0.533665716648102,0.0,3.60706901550293,319.0,0.0,166.0,0.28693875670433,0.0365953594446182,21.7315120697021,2.38110160827637,0.0,0.5,12.0714282989502,1.07456994056702,0.0,25.4038944244385,0.0,,718.059997558594,1.68543088436127,3.46729731559753,0.955756723880768,1.23819923400879,5.77777767181396,0.485017627477646
-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%2C1-2H3,15.4578189849854,3.58294439315796,4.48753452301025,1.80698800086975,9.9520378112793,1.0,2.20383214950562,4.0894718170166,0.958912312984467,0.0,0.684352219104767,0.100000001490116,0.0,0.0,6.95325899124146,0.38490018248558,3.37696051597595,0.0,0.0,0.16666667163372,5.78261709213257,0.43133157491684,2704.96557617188,4.30807209014893,7.50969409942627,0.214076176285744,-0.241818204522133,0.0,45.687198638916,2513.65771484375,2.70415639877319,13.9143295288086,0.0,-0.00276222778484225,29.1835803985596,7.43434476852417,2.21941924095154,0.0555555559694767,0.0,61.3218421936035,0.0342177674174309,2.2430944442749,0.420848786830902,6.88988399505615,932.0,8.69190216064453,376.0,0.0553606562316418,0.054755475372076,45.0387916564941,3.34162521362305,0.0,0.5,17.3553714752197,15.6241292953491,0.326477825641632,56.085033416748,0.0,18.4599990844727,949.049987792969,3.88025116920471,1.8851683139801,0.728869140148163,2.91906452178955,7.51300716400146,2.23351287841797
-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%2C1H2,13.5330152511597,17.6573753356934,0.79778391122818,6.72481441497803,8.77572727203369,0.5,2.89746475219727,29.6060199737549,5.05574607849121,0.0,3.38407611846924,0.0,0.0,0.0,10.3291788101196,2.50705695152283,9.5228672027588,0.0,0.319035589694977,1.53473019599915,17.3216762542725,0.419459044933319,5680.6748046875,7.42002296447754,29.225736618042,3.69101715087891,-0.074646882712841,0.0,66.0509872436523,3583.46484375,5.76198387145996,13.8828172683716,0.275412440299988,-0.100369319319725,35.3746070861816,8.51693153381348,4.07086277008057,1.21997487545013,0.0,76.7012634277344,-0.0783612951636314,2.91401886940002,0.324377715587616,9.5818338394165,520.0,0.0,228.0,0.0778457894921303,3.18710446357727,143.923767089844,12.9486093521118,0.0,0.333333343267441,11.6370506286621,4.0,2.77244281768799,115.977783203125,0.0,12.5299997329712,619.070007324219,10.0797109603882,0.0,0.670565843582153,8.34370040893555,2.68698358535767,9.88798713684082
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,5.91421365737915,1.55622899532318,6.0,0.0,3.06066012382507,1.0,1.56066012382507,0.400891870260239,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.75,0.0,0.0,0.0,1.0,0.164992839097977,188.636016845703,0.0,0.25,0.0,-0.106648869812489,0.0,15.0727415084839,102.967315673828,0.0,6.25521373748779,0.0,-0.0220172274857759,8.6164779663086,3.92310404777527,0.0,0.0,0.0,10.1179227828979,0.0825010687112808,2.20710682868958,0.5,4.54182052612305,46.0,1.0,38.0,-0.0363313965499401,0.0,6.44227266311646,0.0,0.0,0.5,7.0,0.0,0.0,8.85521221160889,0.0,0.0,319.019989013672,1.46155202388763,0.0,0.60404109954834,1.20267558097839,2.34375,1.06066012382507
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,8.81155490875244,0.825392305850983,3.515625,1.43685436248779,5.8425350189209,0.75,0.402368932962418,0.962945997714996,0.983522832393646,0.0,0.418756365776062,0.0,0.0,0.0,3.44858479499817,0.117851130664349,1.02022004127502,0.0,0.0,0.0,1.37377345561981,0.208221346139908,1049.89172363281,1.70877695083618,1.54044008255005,0.0,-0.177005678415298,1.0,19.2622108459473,608.254516601562,1.19206821918488,8.529953956604,0.0,0.144118443131447,16.1702175140381,5.74569129943848,0.485702246427536,0.0,0.0,21.2254848480225,-0.0687424167990685,0.223606795072556,0.0,4.31544828414917,206.0,8.68816184997559,130.0,-0.00669821258634329,0.0,20.8344020843506,0.0,0.0,0.428571432828903,10.0833330154419,2.55709981918335,0.0559016987681389,14.5020313262939,1.0,,709.030029296875,2.9258987903595,0.333333343267441,0.770615994930267,2.08011984825134,5.61224508285522,0.577858865261078
-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%29,17.7422771453857,3.50545406341553,4.60117721557617,1.62491834163666,11.4840421676636,0.833333313465118,1.83119428157806,2.65460801124573,0.915609657764435,0.0,0.490573167800903,0.57235711812973,0.0,0.0,8.79161262512207,0.46597146987915,4.75842714309692,0.75,0.117851130664349,0.210300281643867,7.37516307830811,0.602609217166901,2426.97827148438,4.59790468215942,8.31999588012695,0.367546856403351,-0.282973170280457,1.0,27.8178520202637,2149.87646484375,2.92516112327576,15.1410646438599,0.0481125228106976,0.0534510537981987,28.0445728302002,8.41655445098877,1.93724417686462,0.0721687823534012,0.333333343267441,39.2625007629395,-0.342015713453293,1.21936345100403,0.144337564706802,6.38476419448853,1387.0,3.34538722038269,437.0,0.544021427631378,0.113803200423717,44.0101127624512,5.9316611289978,0.0,0.454545468091965,20.3136005401611,9.95123195648193,0.237589150667191,46.190746307373,0.0,,2257.06005859375,5.20592308044434,5.83828783035278,0.776298820972443,3.02591371536255,9.08734703063965,2.90659403800964
-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%2C1-3H3,17.2422771453857,2.58987092971802,7.18367338180542,2.14187836647034,11.027606010437,0.875,1.24198162555695,2.71071481704712,1.45473980903625,0.0,0.847343504428864,0.0,0.0,0.25,6.73872137069702,0.212690398097038,2.55430054664612,0.400000005960464,0.0,0.0555555559694767,4.82684516906738,0.419388145208359,2331.06860351562,3.69288873672485,5.99905204772949,0.182469829916954,-0.0960025191307068,2.0,39.5239028930664,2223.56665039062,2.64937853813171,15.6354246139526,0.0,-0.0349220894277096,30.0072345733643,9.55563259124756,1.58150470256805,0.0360843911767006,0.0,38.4522018432617,-0.184261217713356,0.999350070953369,0.0,7.57154893875122,1350.0,5.75488233566284,489.0,0.00995975360274315,0.0730204954743385,39.2750930786133,6.38240623474121,0.0,0.466666668653488,21.043478012085,13.1906394958496,0.0581814795732498,45.6403388977051,1.0,80.6999969482422,1895.06005859375,5.01460123062134,3.93523001670837,0.824467360973358,3.84466648101807,11.5362663269043,1.61959934234619
-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%2C2-4H3,17.5791397094727,2.16108584403992,6.68244552612305,2.13424253463745,11.3971967697144,1.0,2.33649563789368,2.16405510902405,1.12639367580414,0.0,0.688834369182587,0.965489387512207,0.0,0.0,7.52967262268066,0.516346037387848,3.5387556552887,1.10520946979523,0.0,0.16666667163372,4.65104818344116,0.485722661018372,2302.57055664062,4.62201595306396,5.66813182830811,0.218443363904953,-0.362083852291107,1.0,33.2256278991699,2025.26916503906,2.99884748458862,15.0770893096924,0.0,0.186341911554337,33.9975662231445,8.88961791992188,2.08542537689209,0.111111111938953,0.0,41.987621307373,-0.0424199961125851,1.65282416343689,0.25,7.49029874801636,1515.0,10.4750785827637,519.0,-0.119259305298328,0.0932705029845238,42.4368362426758,2.10257887840271,0.0,0.5,20.3136005401611,12.3311290740967,0.277777791023254,40.8866729736328,0.0,63.9700012207031,2049.05004882812,4.49201726913452,2.88597559928894,0.634081661701202,3.08753371238708,9.62975788116455,1.88816690444946
-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%2C1-3H3,16.3280620574951,3.54669260978699,4.30839014053345,1.95054578781128,10.3979959487915,0.833333313465118,2.05425262451172,3.33801746368408,1.23035418987274,1.0,0.727717161178589,1.85314404964447,0.0,0.0,7.71520471572876,0.393802672624588,4.31266307830811,0.759835660457611,0.0,0.113402299582958,7.00342512130737,0.690035998821259,2285.8232421875,4.37340593338013,8.79353618621826,0.335741549730301,-0.507993102073669,1.0,45.3632659912109,1905.16931152344,3.2591712474823,14.8877849578857,0.0,0.295601844787598,40.1349906921387,9.64937591552734,2.07237887382507,0.0368140190839767,0.0,55.0638046264648,-0.150184988975525,1.42041003704071,0.111803397536278,7.67352199554443,1075.0,2.67153358459473,385.0,0.0664825364947319,0.0788334086537361,61.4093551635742,7.13593721389771,1.0,0.454545468091965,18.3402652740479,8.54165935516357,0.147585853934288,52.1640510559082,0.0,,1059.07995605469,5.73694658279419,3.42695283889771,0.853837668895721,4.12018251419067,7.71349859237671,2.48740100860596
-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%2C1-2H3,3.41421365737915,0.0,5.48960304260254,0.0,1.91421353816986,1.0,0.0,0.0,0.0,0.0,0.0,1.18558597564697,0.0,0.0,0.5,0.0,0.0,0.854574024677277,0.0,0.0,0.0,0.81884217262268,23.4958324432373,0.0,0.0,0.0,-0.504295825958252,1.0,36.9450874328613,0.0,0.0,3.26778674125671,0.0,0.0549070164561272,32.2729339599609,1.38389337062836,0.0,0.0,0.0,47.5447273254395,0.113902553915977,0.0,0.0,0.566946685314178,1795.0,5.89623022079468,649.0,-0.0925586894154549,0.0,44.9360733032227,6.3105092048645,0.0,0.5,19.7530860900879,15.9666213989258,0.0,39.0352897644043,0.0,0.0,1336.06994628906,0.321428567171097,2.53746485710144,0.948027074337006,0.0,9.27392292022705,0.0
-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%2C1-3H3,14.1125192642212,2.67976403236389,3.12244892120361,2.78763628005981,9.66470336914062,1.0,1.31061720848083,3.764084815979,1.88708662986755,0.0,1.23440515995026,0.0,0.0,0.0,7.42314958572388,0.482896149158478,3.38791513442993,0.0,0.0,0.212027594447136,4.69767761230469,0.172241374850273,3159.61279296875,5.35469436645508,7.47892236709595,0.374451249837875,-0.105069108307362,0.0,26.847728729248,2657.23706054688,3.85489821434021,13.0224313735962,0.0,-0.0434490218758583,26.3366813659668,7.78111124038696,2.88574624061584,0.0897882133722305,0.0,38.8424377441406,0.114865086972713,1.00248289108276,0.0,6.54452657699585,744.0,10.9025850296021,276.0,-0.0619923993945122,0.196149662137032,42.9835205078125,4.25141477584839,0.0,0.5,14.9173555374146,15.4046936035156,0.319504827260971,35.0064659118652,1.0,,1384.03002929688,4.99063062667847,3.70326042175293,0.820053517818451,3.50111675262451,6.40582704544067,2.30971956253052
-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%2C1-5H3,23.5348052978516,3.29401206970215,5.55555534362793,3.44843506813049,15.9770956039429,0.857142865657806,2.02921557426453,4.55084323883057,2.15418767929077,0.0,1.47931492328644,0.142857149243355,0.0,0.0,12.0767431259155,0.659648358821869,5.43442344665527,0.534522473812103,0.0,0.239805370569229,9.21645927429199,0.49361190199852,5420.6611328125,9.35653400421143,15.0096607208252,0.583110213279724,-0.286703169345856,1.0,36.043384552002,5398.64599609375,6.97695541381836,20.0422172546387,0.0,0.0766535773873329,38.3251991271973,11.686375617981,5.64126348495483,0.0841758325695992,0.125,55.0962257385254,-0.0742662027478218,0.98686808347702,0.0,8.31336688995361,2882.0,10.734148979187,698.0,0.14710733294487,0.174879387021065,64.3180313110352,21.5527992248535,0.0,0.461538463830948,26.0740737915039,33.7646026611328,0.221201434731483,67.7602233886719,0.0,,3568.05004882812,6.05711126327515,10.6930046081543,0.703407526016235,4.57508230209351,11.8231449127197,2.23819994926453
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,12.1817979812622,2.82376384735107,3.76923084259033,1.41643667221069,7.54215383529663,0.800000011920929,1.53326976299286,2.13525128364563,0.955671787261963,1.0,0.682068347930908,1.5,0.0,0.0,5.4685206413269,0.117851130664349,3.1469931602478,0.0,0.0,0.0680413842201233,4.06688451766968,0.433395177125931,1386.08984375,2.32143664360046,3.82047152519226,0.164266422390938,-0.390625298023224,0.0,36.2293281555176,1044.61938476562,1.56483840942383,12.2479257583618,0.0,0.355043709278107,33.5265502929688,8.38210678100586,0.918375849723816,0.0240562614053488,0.0,40.7328796386719,-0.244541853666306,1.30202662944794,0.111803397536278,7.03209018707275,457.0,1.65096366405487,216.0,0.0252142790704966,0.0633399710059166,38.8331260681152,1.65096366405487,1.0,0.444444447755814,14.0625,5.85380077362061,0.102062076330185,28.1595859527588,1.0,94.8899993896484,721.059997558594,5.3755087852478,3.31403422355652,0.878511011600494,2.69900560379028,6.07438039779663,2.65207195281982
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,5.11288404464722,0.100116394460201,1.1851851940155,0.084078885614872,3.4318516254425,1.0,0.20412415266037,0.0185185186564922,0.0185185186564922,0.0,0.0,0.0,0.0,0.0,2.05209517478943,0.0,0.492799282073975,0.333333343267441,0.144337564706802,0.102062076330185,0.594861328601837,0.315179973840714,100.654312133789,0.492799282073975,0.20412415266037,0.102062076330185,-0.123790875077248,1.0,8.54893779754639,39.8707580566406,0.20412415266037,3.62589764595032,0.039283711463213,-0.113162949681282,7.99627590179443,1.91954565048218,0.0,0.0226804614067078,0.0,9.32836818695068,0.13036136329174,0.0680413842201233,0.0,1.13327074050903,43.0,3.30192732810974,44.0,-0.0509975180029869,0.00925925932824612,5.10656118392944,0.0,0.0,0.5,5.14285707473755,2.82842707633972,0.0,2.66418385505676,0.0,30.2099990844727,79.0199966430664,0.659336924552917,0.0,,0.358319312334061,2.34375,0.106345199048519
-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,13.2485589981079,17.0198230743408,0.83044981956482,5.76122808456421,8.20324802398682,0.5,2.81774926185608,28.459321975708,3.93559432029724,0.0,2.25379371643066,0.0,0.0,0.0,9.46549034118652,2.49078512191772,9.21731758117676,0.0,0.226050779223442,1.37237286567688,16.6110553741455,0.476218432188034,5422.49462890625,6.4073224067688,28.1779117584229,3.53014969825745,-0.0604964196681976,0.0,72.7637405395508,3179.0166015625,4.55419635772705,13.7322540283203,0.182427614927292,-0.0944367721676826,35.3263473510742,8.02175521850586,2.80892705917358,1.07180058956146,0.0,76.604736328125,-0.0868241041898727,2.86007118225098,0.324377715587616,8.96680164337158,450.0,0.0,197.0,-0.169190511107445,2.98768639564514,151.378875732422,10.3828754425049,0.0,0.333333343267441,11.7959184646606,0.0,2.7668342590332,126.906349182129,0.0,,370.079986572266,9.29954814910889,0.0,0.524101436138153,7.39456701278687,2.72000002861023,9.6491298675537
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,7.77602100372314,2.11472511291504,2.28571438789368,0.580510377883911,4.49480056762695,0.333333343267441,1.78445708751678,1.65225005149841,0.415213376283646,0.0,0.0,0.0,0.0,0.0,2.60683298110962,0.0,1.60760700702667,0.0,0.0,0.0589255653321743,3.65504050254822,0.124263778328896,624.490844726562,1.02022004127502,3.25038290023804,0.235702261328697,-0.0354303121566772,1.0,10.7744693756104,376.789611816406,0.888071179389954,6.8998122215271,0.0,-0.0288949124515057,10.3320922851562,3.69568800926208,0.0,0.0360843911767006,0.0,15.6641836166382,0.0151210743933916,1.49456429481506,0.25,3.97477006912231,109.0,1.5,70.0,-0.0129277408123016,0.122984565794468,11.6641836166382,0.5,0.0,0.25,8.10000038146973,4.1601676940918,0.0,10.3283681869507,0.0,17.0699996948242,486.010009765625,1.81756365299225,2.40187382698059,0.639502584934235,1.66589295864105,2.55999994277954,1.14101088047028
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,6.69023466110229,0.228162154555321,2.0,0.368831038475037,4.3256983757019,1.0,0.492799282073975,0.194155588746071,0.133322894573212,0.0,0.0226804614067078,0.0,0.0,0.0,2.7127788066864,0.0,0.901047587394714,0.0,0.0,0.0833333358168602,0.937443673610687,0.165842816233635,383.210327148438,1.37377345561981,1.06903564929962,0.142258897423744,-0.0894230082631111,0.0,10.1344566345215,151.576354980469,0.686886727809906,5.29499959945679,0.0,0.00474289432168007,9.8303689956665,2.72241473197937,0.117851130664349,0.0277777779847383,0.0,11.9965543746948,0.000949233944993466,0.164266422390938,0.0,1.77315974235535,90.0,3.30192732810974,77.0,-0.0266120228916407,0.027377737686038,9.99655437469482,0.333333343267441,0.0,0.5,7.11111116409302,5.65685415267944,0.0,4.49827718734741,0.0,35.25,252.020004272461,1.11580193042755,0.63245552778244,0.796020925045013,0.603910386562347,3.23966932296753,0.257719904184341
-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%29,12.4413108825684,1.03830122947693,7.86419773101807,2.16668128967285,7.57582759857178,0.833333313465118,1.215451836586,0.658185184001923,1.51986491680145,1.0,0.960879385471344,0.5,1.0,0.111111111938953,4.6312837600708,0.0,2.32490611076355,0.942809045314789,0.0,0.0,2.19573354721069,0.619730472564697,897.845947265625,1.25796437263489,1.00084137916565,0.0,-0.526826977729797,1.0,37.3637847900391,728.679748535156,0.801126778125763,11.568244934082,0.0,0.434124976396561,34.5287055969238,7.30654335021973,0.507341325283051,0.0,0.0,38.7902221679688,-0.296094715595245,0.527374505996704,0.05592967197299,5.81087112426758,572.0,2.94168281555176,260.0,0.043993778526783,0.0,33.8709602355957,0.0,0.0,0.454545468091965,16.0,1.59054148197174,0.0,26.2208728790283,2.0,128.529998779297,849.080017089844,4.6453914642334,0.550321221351624,0.745686650276184,3.03185987472534,9.0740737915039,1.0506591796875
-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%29,36.053466796875,4.62934112548828,11.2753019332886,4.62295722961426,23.7607192993164,1.0,5.20675182342529,5.17037343978882,2.68895220756531,0.0,1.8893837928772,0.0,2.0,1.77920365333557,17.6946544647217,1.36602544784546,9.18268394470215,0.0,0.0,0.416666656732559,12.594898223877,0.655428171157837,7452.73193359375,11.7683525085449,16.6603031158447,0.489859610795975,-0.405217409133911,4.0,67.9822845458984,7174.6376953125,7.80030679702759,29.5560646057129,0.0,0.0900684148073196,74.1736373901367,17.9908847808838,6.47599363327026,0.143186122179031,0.0,92.9803619384766,0.00338905141688883,2.14458537101746,0.0646305605769157,13.9675970077515,11070.0,0.0,1794.0,0.018142132088542,0.170461356639862,95.3260955810547,9.47722816467285,0.0,0.5,41.1694107055664,47.9925193786621,0.376815944910049,93.827537536621,0.0,135.220001220703,6959.10986328125,9.73105144500732,5.55773210525513,0.910286664962769,6.65281009674072,18.5562133789062,3.86987400054932
-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%29,9.06891441345215,0.415953755378723,6.40000009536743,0.470166146755219,4.82718563079834,1.0,2.12969565391541,0.436566859483719,0.153764322400093,1.0,0.0,0.0,2.0,1.44224953651428,2.48775053024292,0.235702261328697,1.95710682868958,0.0,0.0,0.0,1.2663459777832,0.424832373857498,296.321807861328,0.849679350852966,1.49401688575745,0.0,-0.145805135369301,2.0,20.1082782745361,202.070739746094,0.5,6.45099401473999,0.0,-0.0699492841959,18.8585510253906,3.6778712272644,0.0,0.0,0.0,19.4526996612549,0.0819326117634773,0.78572165966034,0.0866458714008331,3.14623141288757,172.0,1.0,96.0,-0.0518928803503513,0.0,14.1803245544434,1.0,0.0,0.5,11.0,2.14913988113403,0.0215165745466948,11.9146118164062,0.0,110.430000305176,374.059997558594,1.44459998607635,0.447213590145111,0.789213120937347,0.691696107387543,4.13265323638916,0.600189387798309
-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,13.3259086608887,24.64528465271,0.556454539299011,9.60616397857666,8.7538890838623,0.5,3.24059462547302,45.2098960876465,8.11858654022217,0.0,6.17511653900146,0.0,0.0,0.0,11.3044548034668,2.95951294898987,10.9981689453125,0.0,0.332731068134308,1.81926953792572,21.5813236236572,0.448498070240021,6667.2470703125,9.641770362854,39.3119506835938,5.06830549240112,-0.0744523406028748,0.0,66.0509872436523,3439.91674804688,8.33706760406494,13.8304109573364,0.299524575471878,-0.0909023880958557,36.3746070861816,8.82083415985107,6.49593925476074,1.60615527629852,0.0,83.6529998779297,-0.083433449268341,3.49854326248169,0.431528240442276,10.5929927825928,487.0,0.0,218.0,0.00487554026767612,4.93665933609009,157.730728149414,15.1073951721191,0.0,0.333333343267441,10.6875,0.0,3.65404272079468,121.165084838867,0.0,,682.070007324219,11.8798761367798,0.0,,10.7377500534058,2.16659736633301,12.5450944900513
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,7.68179845809937,0.560443699359894,1.451247215271,0.688445866107941,5.37700986862183,0.666666686534882,0.538451671600342,0.575951874256134,0.288767278194427,0.0,0.136331960558891,0.0,1.0,0.0,3.93315386772156,0.164266422390938,1.44017744064331,0.0,0.0,0.151374712586403,2.34362530708313,0.139180034399033,784.773254394531,2.51337766647339,3.03280854225159,0.27130451798439,-0.0531811341643333,0.0,12.1344566345215,408.595733642578,1.37143313884735,5.85852861404419,0.0,-0.05316162109375,12.6644620895386,3.40477132797241,0.810480415821075,0.0455728359520435,0.0,17.1627388000488,0.0537345707416534,0.203784748911858,0.0,2.35225987434387,140.0,6.28816270828247,99.0,-0.0138701153919101,0.0585863515734673,16.7162055969238,2.38110160827637,0.0,0.400000005960464,7.63888883590698,8.30252838134766,0.0330676548182964,10.1624612808228,0.0,,251.020004272461,1.6114194393158,0.0,0.828343331813812,1.08810913562775,3.1640625,0.427669137716293
-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%2C1-5H3,19.1564903259277,2.76845836639404,6.84297513961792,2.75987672805786,12.3585033416748,0.857142865657806,2.35205149650574,3.27676630020142,1.45630633831024,0.0,0.880886435508728,0.333333343267441,0.0,0.0,8.24679946899414,0.302749425172806,3.76538276672363,0.63245552778244,0.0833333358168602,0.341746121644974,5.82337999343872,0.504750072956085,2633.35693359375,5.44810819625854,8.36481475830078,0.58547580242157,-0.359530836343765,1.0,35.1711349487305,2486.84521484375,3.42977714538574,17.5257148742676,0.0360843911767006,0.168061748147011,33.5521278381348,10.2846794128418,2.35743975639343,0.135100573301315,0.0,48.5775451660156,-0.08365797996521,1.64336168766022,0.144337564706802,8.59356117248535,1838.0,9.3908166885376,551.0,0.001594407716766,0.190714806318283,48.7147789001465,3.14734530448914,0.0,0.461538463830948,22.2908096313477,8.84151935577393,0.0785050094127655,44.4380416870117,1.0,,2831.06005859375,5.25954675674438,3.66860318183899,0.907467007637024,3.76683783531189,10.518627166748,1.98592889308929
-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%2C1-2H3,17.0373229980469,1.02304577827454,7.42439746856689,1.64000129699707,11.846866607666,1.0,0.666666686534882,1.18211340904236,0.97466778755188,0.0,0.5744309425354,1.78301441669464,0.0,0.0,7.28209543228149,0.16666667163372,1.79911375045776,0.0,0.117851130664349,0.222222223877907,2.95090103149414,0.837394177913666,1634.99267578125,4.37867212295532,3.88759779930115,0.312285453081131,-0.519023835659027,0.0,27.8723449707031,1428.64172363281,3.17443227767944,14.9741163253784,0.0294627826660872,-0.0902837142348289,28.3209190368652,8.99367046356201,2.29109382629395,0.0548540242016315,0.0,34.0953903198242,0.398305952548981,0.321975260972977,0.0,5.85506391525269,1767.0,14.9108333587646,644.0,-0.283496201038361,0.0733043998479843,32.8735809326172,3.30192732810974,0.0,0.5,20.3136005401611,11.9529457092285,0.0555555559694767,30.9851036071777,0.0,46.1500015258789,2473.05004882812,3.85796165466309,1.04504311084747,0.788705110549927,2.53094530105591,12.3688888549805,0.736499011516571
-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%2C2-6H3,16.6543369293213,3.17688488960266,3.75308632850647,2.0194628238678,10.1956129074097,1.0,2.4996120929718,3.44731330871582,0.970782160758972,0.0,0.482651710510254,0.0,0.0,0.16666667163372,7.43176794052124,0.55313503742218,4.51125478744507,0.70710676908493,0.574761152267456,1.19974839687347,6.90394163131714,0.401483088731766,2048.52514648438,4.42717266082764,8.90266704559326,1.58842551708221,-0.188872843980789,2.0,24.3234062194824,1889.79028320312,2.44903612136841,14.232816696167,0.458260327577591,0.0511606745421886,24.3283672332764,7.88996887207031,1.5067173242569,0.636521816253662,0.0,34.7670211791992,-0.138853892683983,1.81525766849518,0.16666667163372,7.2760329246521,1112.0,1.44224953651428,413.0,0.122402802109718,0.700114965438843,34.6530113220215,9.35554885864258,0.0,0.5,18.3402652740479,9.47784423828125,0.311660498380661,35.4274826049805,0.0,43.3699989318848,1939.03002929688,4.78406667709351,10.9791650772095,0.923892080783844,3.14935350418091,6.85714292526245,2.7825973033905
-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%29,16.9662551879883,4.90218544006348,5.86419773101807,2.07146501541138,10.107720375061,0.833333313465118,3.30108642578125,5.57879543304443,0.90849369764328,0.0,0.776970624923706,0.0,2.0,0.090909093618393,6.37867116928101,0.82495790719986,4.30562496185303,0.0,0.0,0.0833333358168602,6.83442640304565,0.807415962219238,2818.267578125,4.01865530014038,8.95526027679443,0.096225045621395,-0.551313102245331,0.0,71.2654113769531,2660.89453125,1.89236259460449,15.6244707107544,0.0,-0.0600395575165749,36.0364608764648,8.30953311920166,1.57543420791626,0.0500000007450581,0.142857149243355,93.1433334350586,0.464929014444351,4.0584545135498,0.841697573661804,9.16946220397949,1093.0,4.58965730667114,368.0,-0.301689743995667,0.0577350258827209,64.3285522460938,0.200000002980232,0.0,0.454545468091965,20.0454540252686,4.25379085540771,0.50311952829361,73.8994979858398,0.0,,834.119995117188,4.21295833587646,0.0,0.763940751552582,3.29059624671936,8.203125,3.22429609298706
-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%2C1-4H3,17.5102252960205,8.5475435256958,8.08080768585205,4.06097221374512,10.6452827453613,1.0,2.93808770179749,7.79833030700684,2.92942762374878,1.0,1.95559465885162,0.5,0.0,0.5,6.36388301849365,0.348461717367172,3.78741121292114,0.571428596973419,0.0,0.102062076330185,6.46712684631348,0.473808616399765,2441.67797851562,3.17033576965332,6.43130207061768,0.0510310381650925,-0.322112530469894,2.0,50.4915390014648,2293.203125,1.83502876758575,16.746898651123,0.0,0.221353486180305,51.0366020202637,12.3679504394531,1.1878776550293,0.0320750139653683,0.0,64.7498016357422,-0.109405919909477,3.12832951545715,0.371539771556854,12.6274166107178,1358.0,7.54321908950806,441.0,-0.14921361207962,0.0278125647455454,57.0192337036133,0.47247040271759,1.0,0.5,21.043478012085,4.20838594436646,0.0830857455730438,61.1504821777344,1.0,140.210006713867,1703.08996582031,8.74738883972168,3.37373065948486,0.689678966999054,7.94208669662476,9.474609375,4.39034080505371
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,3.5773503780365,0.0,,0.0,1.73205077648163,1.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0571735762059689,0.0,0.0,0.0,0.0,-0.0317894145846367,0.0,19.4255065917969,0.0,0.0,3.47489356994629,0.0,0.00320262531749904,6.90347480773926,1.48744678497314,0.0,0.0,0.0,14.6162281036377,0.0,0.454568654298782,0.0,1.44464087486267,9.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,13.0200004577637,0.0,1.0,0.728919684886932,0.0,1.33333337306976,0.0
-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%2918,17.0,53.3493461608887,0.478709995746613,13.7587175369263,9.5,0.5,5.0,110.983833312988,10.7297611236572,0.0,7.26495933532715,0.0,0.0,0.0,15.0,6.40625,19.625,0.0,0.875,3.5625,42.875,0.602841317653656,13292.548828125,11.8125,86.328125,11.3125,0.102716021239758,0.0,114.553039550781,6848.66748046875,9.125,18.6067218780518,0.941946685314178,-0.126361042261124,49.4208488464355,10.3033609390259,6.140625,4.06130933761597,0.0,133.881103515625,-0.694082379341125,5.75434112548828,0.888375282287598,13.6068620681763,680.0,0.0,232.0,0.196705862879753,13.5892601013184,318.319915771484,0.0,0.0,0.333333343267441,14.3520708084106,0.0,8.13638210296631,321.417358398438,0.0,0.0,214.119995117188,17.2899150848389,0.0,0.577530384063721,15.9015398025513,2.33333325386047,23.7589130401611
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,12.9852809906006,6.61626863479614,9.67901229858398,5.49900245666504,8.18198013305664,1.0,0.926776707172394,6.42212295532227,4.75669145584106,1.0,2.57790398597717,0.0,0.0,0.0,4.15165042877197,0.0,1.43566012382507,0.0,0.0,0.0,2.03033018112183,0.161327794194221,1614.37170410156,1.81066012382507,1.88832521438599,0.0,-0.123489819467068,1.0,41.8081436157227,1500.91467285156,1.46783006191254,14.117600440979,0.0,0.112704828381538,41.0994491577148,10.4593801498413,0.640165030956268,0.0,0.0,53.7983322143555,-0.0732213258743286,2.46598482131958,0.503367066383362,10.1684284210205,616.0,8.99300861358643,236.0,-0.00128925079479814,0.0,38.7608604431152,0.0,0.0,0.5,17.0,0.0,0.0,38.7608604431152,3.0,102.779998779297,1577.05004882812,8.5757703781128,0.0,0.670413911342621,7.20456600189209,11.1111106872559,4.35928630828857
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,5.69867038726807,0.0580769516527653,3.83999991416931,0.0589255653321743,3.30806040763855,0.666666686534882,0.288675129413605,0.0240562614053488,0.0,0.0,0.0,0.0,0.0,0.0,1.47839784622192,0.0,0.492799282073975,0.5,0.0,0.0,0.40824830532074,0.272876739501953,132.582962036133,0.20412415266037,0.20412415266037,0.0,-0.183973640203476,1.0,8.54893779754639,74.7263870239258,0.0,4.30806064605713,0.0,0.0750105679035187,6.99627590179443,2.10095357894897,0.0,0.0,0.0,7.77074480056763,-0.0217447988688946,0.0481125228106976,0.0,0.956172466278076,50.0,0.333333343267441,45.0,-0.00594064220786095,0.0,5.99627590179443,0.0,0.0,0.400000005960464,7.0,1.41421353816986,0.0,3.33209204673767,0.0,26.2999992370605,154.020004272461,0.453263133764267,0.81649661064148,0.811001062393188,0.201184466481209,4.16666650772095,0.0680413842201233
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,3.41421365737915,0.0,4.0,0.0,1.91421353816986,0.5,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.333333343267441,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.19018229842186,11.8465032577515,0.0,0.0,0.0,-0.0475455746054649,0.0,5.54893827438354,0.0,0.0,2.30864071846008,0.0,-0.0950911492109299,3.66418385505676,1.13245558738708,0.0,0.0,0.0,2.66418385505676,0.0475455746054649,0.0,0.0,0.447213590145111,10.0,1.0,14.0,0.0,0.0,1.77446901798248,0.0,0.0,0.333333343267441,4.0,0.0,0.0,0.0,0.0,40.4599990844727,69.0199966430664,0.100000001490116,0.0,0.598984777927399,0.0,3.0,0.0
-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%29,16.77565574646,2.55706739425659,3.2544379234314,1.6502298116684,10.8252229690552,1.0,2.29106426239014,2.59386992454529,0.968025505542755,0.0,0.575622916221619,0.0,1.0,0.650697648525238,9.03110218048096,1.17717695236206,6.05150079727173,0.0,0.0833333358168602,0.401780605316162,8.25958824157715,0.537229537963867,2884.02856445312,5.64990139007568,10.9515066146851,0.722153306007385,-0.279238075017929,2.0,26.4033718109131,2399.91796875,4.09504747390747,13.122239112854,0.0279508493840694,0.00550627941265702,26.99338722229,7.37435865402222,3.04514098167419,0.113389797508717,1.14471423625946,42.3460502624512,0.0419515334069729,1.19766139984131,0.0721687823534012,6.1300048828125,1103.0,5.08567523956299,380.0,-0.178618982434273,0.170629993081093,46.259937286377,9.74804782867432,0.0,0.5,17.8111991882324,11.0745363235474,0.486524313688278,40.2596130371094,0.0,,1258.06005859375,4.36907386779785,5.64735412597656,0.91207218170166,2.50796866416931,6.71883678436279,2.66414952278137
-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%2C1-3H3,13.2840929031372,1.9582142829895,2.96296286582947,1.87325382232666,8.51974487304688,0.800000011920929,1.36779630184174,2.30806422233582,0.83457738161087,0.0,0.564530789852142,0.0,0.0,0.25,6.46329498291016,0.524034321308136,3.42854905128479,0.0,0.0,0.1474229991436,5.68945217132568,0.514278054237366,1971.0439453125,4.05395364761353,8.391921043396,0.247386604547501,-0.511246204376221,2.0,20.9888896942139,1632.7919921875,2.16875624656677,11.3483715057373,0.0,0.637030243873596,21.4922218322754,6.55047798156738,1.56949508190155,0.116495832800865,0.0,31.3461742401123,-0.697890937328339,0.725150883197784,0.0,5.34208583831787,571.0,6.08364343643188,253.0,0.460870683193207,0.0866507217288017,34.9836082458496,2.67269611358643,0.0,0.444444447755814,14.4099721908569,5.90705013275146,0.167408898472786,33.5076141357422,0.0,,1375.06005859375,3.77502131462097,3.53277564048767,0.874869048595428,2.77497601509094,5.96982145309448,1.4089457988739
-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%2C1H3,14.4244394302368,2.09057855606079,4.25,1.83616948127747,9.698637008667,0.800000011920929,1.24692618846893,2.25679206848145,1.13809013366699,0.0,0.621197819709778,0.0,0.0,0.0,6.78417205810547,0.216506347060204,2.98497295379639,0.0,0.144337564706802,0.185395404696465,4.78946590423584,0.292600810527802,2161.46142578125,3.87280654907227,5.70177936553955,0.176031038165092,-0.134140655398369,0.0,29.1527061462402,2056.40014648438,2.6376621723175,12.5803623199463,0.0559016987681389,-0.00453827995806932,24.308837890625,7.44285678863525,1.68101370334625,0.067306250333786,0.5,33.4543762207031,-0.0465527698397636,0.810895681381226,0.0625,5.68174505233765,791.0,15.7085065841675,291.0,0.0805032402276993,0.0651501640677452,33.2329559326172,0.333333343267441,0.0,0.444444447755814,16.3718814849854,7.76046514511108,0.100592233240604,32.9735794067383,0.0,,1384.05004882812,4.01101112365723,0.31622776389122,0.823378503322601,2.6960437297821,7.85204076766968,1.53884994983673
-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%29,11.2591485977173,0.534531712532043,4.57142877578735,0.661624610424042,7.13022899627686,1.0,1.03025674819946,0.584307789802551,0.280906409025192,,0.140148222446442,0.333333343267441,,0.0,4.24269247055054,0.0833333358168602,1.59060096740723,0.63245552778244,0.0,0.0833333358168602,2.25120639801025,0.423531085252762,925.726928710938,2.59349179267883,3.15562224388123,0.117851130664349,-0.318206131458282,,17.6833953857422,807.041687011719,1.43630719184875,9.09767532348633,0.0,0.129867836833,16.9928302764893,4.72455263137817,0.910551369190216,0.0277777779847383,0.0,22.8739528656006,0.0344964899122715,0.394378215074539,0.0,3.22158408164978,384.0,3.96540641784668,181.0,-0.14877849817276,0.0226804614067078,21.2652988433838,2.52506470680237,,0.5,13.0666666030884,5.91147565841675,0.0138888889923692,19.3249225616455,,51.0499992370605,690.039978027344,1.60436177253723,3.67871379852295,0.803601443767548,1.02977311611176,6.55401659011841,0.426767140626907
-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%2C1H3,13.6209554672241,2.54178547859192,2.0,2.05566787719727,9.08557033538818,0.75,1.59689211845398,3.3627781867981,1.22985076904297,0.0,0.742888212203979,0.0,1.0,0.333333343267441,7.80737590789795,0.80625718832016,4.68410158157349,0.81649661064148,0.0555555559694767,0.3961401283741,8.30232620239258,0.411497235298157,2844.12768554688,5.64978790283203,12.9808511734009,0.838492631912231,-0.200779139995575,1.0,29.0361614227295,2330.67895507812,3.96457982063293,10.9390554428101,0.03125,-0.0584108382463455,24.2801055908203,6.17243432998657,2.8076286315918,0.153603240847588,0.0,38.3384017944336,0.111133985221386,0.749529123306274,0.0279508493840694,4.87391710281372,592.0,7.31527996063232,231.0,-0.0547018684446812,0.269987106323242,45.4412422180176,6.9158091545105,0.0,0.428571432828903,13.9591836929321,15.8463182449341,0.192184686660767,42.2206687927246,0.0,46.5299987792969,682.039978027344,3.69433355331421,1.46086823940277,0.791521072387695,2.76896333694458,5.080078125,1.65993511676788
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,4.28445720672607,0.0,4.0,0.0,2.27005553245544,0.5,0.40824830532074,0.0,0.0,0.0,0.0,0.0,1.0,0.5,0.81649661064148,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.270549327135086,36.3786201477051,0.0,0.0,0.0,-0.091614805161953,1.0,14.2616920471191,0.0,0.0,3.19646215438843,0.0,-0.104217812418938,6.61592149734497,1.58306801319122,0.0,0.0,0.0,7.39039039611816,0.0605579502880573,0.0645497217774391,0.0,0.794630408287048,18.0,0.0,19.0,0.0,0.0,7.86397123336792,0.0,0.0,0.333333343267441,5.0,1.0,0.0,0.0,0.0,37.2999992370605,29.0300006866455,0.342947721481323,0.0,0.572156488895416,0.0,2.25,0.0731925070285797
-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%29,18.0161437988281,1.65519380569458,4.80340242385864,1.0916188955307,11.2181215286255,1.0,2.08661222457886,1.68097031116486,0.558327436447144,0.0,0.197711646556854,0.0,2.0,0.25,8.74376392364502,0.690232276916504,4.96643447875977,0.0,0.0,0.113402299582958,7.89537048339844,0.625495433807373,2105.587890625,4.32848215103149,10.1936092376709,0.388885170221329,-0.258042871952057,0.0,47.7025985717773,1697.06103515625,2.93833780288696,12.8779001235962,0.0,0.100383542478085,32.5595397949219,6.8028302192688,1.44222116470337,0.0420984588563442,0.5,51.3122634887695,-0.339187115430832,0.730771243572235,0.0,5.04849910736084,1412.0,1.85314404964447,469.0,0.233944743871689,0.0928361415863037,68.1340713500977,13.0013074874878,0.0,0.5,20.3136005401611,9.32117748260498,0.136476889252663,65.3027725219727,0.0,65.1800003051758,409.100006103516,3.30300855636597,0.0,0.753478050231934,2.08136105537415,8.58950614929199,1.34640765190125
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,6.56891393661499,0.0304290316998959,7.19999980926514,0.0609845854341984,3.62589764595032,0.666666686534882,0.81649661064148,0.0260308757424355,0.0,0.0,0.0,0.0,2.0,1.62865054607391,1.32136726379395,0.0,0.577350258827209,0.0,0.0,0.0,0.333333343267441,0.396464765071869,130.272674560547,0.666666686534882,0.666666686534882,0.0,-0.204484328627586,2.0,11.0978765487671,86.5368957519531,0.0,3.86562442779541,0.0,0.0623617954552174,8.32836818695068,1.76614546775818,0.0,0.0,0.0,10.8773059844971,0.0431462079286575,0.105409257113934,0.0,1.00980865955353,74.0,1.0,56.0,-0.2605941593647,0.0,6.32836771011353,0.333333343267441,0.0,0.400000005960464,8.0,2.82842707633972,0.0,5.32836771011353,0.0,74.5999984741211,65.0400009155273,0.368487298488617,0.0,0.613518357276917,0.142576977610588,3.9375,0.0608580633997917
-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%29,21.9992713928223,4.55041551589966,5.88000011444092,3.13977861404419,14.2056159973145,0.875,2.45419096946716,5.61816167831421,1.79381608963013,0.0,0.836691796779633,0.0,1.0,0.25,10.968523979187,0.648548364639282,5.61352157592773,0.0,0.0,0.194444447755814,8.4732894897461,0.390258997678757,4906.7021484375,7.25026226043701,12.9008884429932,0.512657344341278,-0.127702385187149,1.0,268.971740722656,4270.23974609375,4.27510929107666,21.3375396728516,0.0,0.00400251802057028,56.198055267334,11.5674877166748,2.86817073822021,0.0694444477558136,0.0,94.2851104736328,-0.118670113384724,1.78852033615112,0.0,9.79166793823242,2601.0,7.36047554016113,730.0,0.0640123710036278,0.239813357591629,115.252990722656,16.0930500030518,0.0,0.466666668653488,24.638671875,25.0875625610352,0.25381126999855,211.303253173828,0.0,73.120002746582,1246.07995605469,6.53256034851074,2.92665958404541,0.839789748191833,5.21079063415527,10.7448015213013,3.00793099403381
-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%2C1-3H3,17.8635959625244,2.18894863128662,5.25848817825317,1.80444812774658,11.9485082626343,1.0,2.37289905548096,2.42294049263,0.994552254676819,0.0,0.577572762966156,0.0,1.0,0.0,8.82699012756348,0.719416081905365,4.35435676574707,0.333333343267441,0.144337564706802,0.268728733062744,5.71890115737915,0.39281564950943,2537.41455078125,5.1323390007019,7.77762603759766,0.273001730442047,-0.226131230592728,0.0,27.6289024353027,2399.11328125,3.39340925216675,15.0677423477173,0.0559016987681389,-0.0373818501830101,29.1871910095215,8.6607780456543,2.38040494918823,0.092127650976181,0.5,41.5986442565918,0.0991633385419846,1.82741415500641,0.288675129413605,7.42247200012207,1585.0,13.929573059082,518.0,-0.0265794824808836,0.0730766803026199,40.8707847595215,3.19322633743286,0.0,0.5,19.7530860900879,15.3481311798096,0.286509424448013,39.761058807373,0.0,,2316.05004882812,4.37214756011963,3.229984998703,0.958135962486267,2.79187536239624,8.79224395751953,2.03912138938904
-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%29,30.2334747314453,4.0197319984436,7.37240076065063,3.46980285644531,19.8962154388428,1.0,4.69973373413086,4.76975393295288,1.96815633773804,0.0,1.11830723285675,0.0,5.0,4.14433002471924,15.6627817153931,1.40011060237885,8.66532325744629,0.0,0.0,0.32313871383667,14.0799560546875,0.765377283096313,6160.71826171875,10.8570470809937,20.1104774475098,0.670654773712158,-0.25816535949707,4.0,62.6656799316406,5528.416015625,7.96938610076904,22.1047954559326,0.0,-0.0866265818476677,67.0589599609375,13.5235013961792,5.7568564414978,0.115264415740967,2.06597971916199,85.9731903076172,-0.072742260992527,1.59280776977539,0.0646305605769157,10.4279823303223,6510.0,14.1607027053833,1284.0,0.0328629799187183,0.203464180231094,97.9801940917969,17.2200527191162,0.0,0.5,33.3657836914062,33.4767951965332,0.346569418907166,99.2177658081055,0.0,235.630004882812,2634.14990234375,7.30266427993774,0.0,0.957039177417755,5.10788440704346,13.7786178588867,3.01424336433411
-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%29,9.58542156219482,1.84171080589294,1.42687273025513,1.4118937253952,6.10906076431274,0.666666686534882,1.22222220897675,1.98326551914215,0.658945024013519,0.0,0.268353790044785,0.0,2.0,1.62865054607391,4.58645439147949,0.370370358228683,2.59816718101501,1.0,0.196418553590775,0.393471270799637,4.75414896011353,0.562406480312347,792.574035644531,3.11465167999268,6.67388343811035,0.792919993400574,-0.202841833233833,2.0,16.8723449707031,622.208129882812,1.64103031158447,6.84278678894043,0.113402299582958,0.0747957304120064,15.9925518035889,4.22071313858032,0.913166761398315,0.243633925914764,0.0,25.2056732177734,-0.230471298098564,0.490309447050095,0.0,3.51837849617004,219.0,1.0,114.0,-0.0651848763227463,0.390577763319016,20.3209190368652,8.71337413787842,0.0,0.400000005960464,9.55102062225342,5.24148273468018,0.118469752371311,25.0829792022705,0.0,,420.049987792969,2.84357500076294,0.0,0.606069386005402,2.30530047416687,3.2925169467926,1.16286623477936
-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%2C1-2H3,15.5267333984375,1.51838481426239,4.11033010482788,1.87910950183868,10.6478672027588,1.0,1.44411730766296,1.85828101634979,0.993622481822968,0.0,0.623113214969635,0.0,1.0,0.0,7.57332277297974,0.224513411521912,2.86255145072937,0.333333343267441,0.078567422926426,0.363402307033539,4.70696258544922,0.343532621860504,2239.77001953125,5.58174180984497,7.01792287826538,0.63862419128418,-0.121860705316067,0.0,24.268913269043,1922.63122558594,3.70253801345825,12.9658279418945,0.03125,-0.151938214898109,25.6610164642334,7.685791015625,2.8053081035614,0.121585629880428,0.125,35.8237571716309,0.0573077611625195,0.755706489086151,0.0,5.8770694732666,1127.0,9.50418376922607,445.0,0.123959191143513,0.16661824285984,35.4872283935547,6.93978643417358,0.0,0.5,16.84375,18.2741298675537,0.0716491192579269,32.0997619628906,0.0,,1654.0400390625,3.68491554260254,2.48244976997375,0.908763289451599,2.60523915290833,7.71349859237671,1.14926862716675
-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%29,15.6231098175049,0.508373141288757,7.421875,1.04990708827972,10.7751884460449,1.0,0.901047587394714,0.490375965833664,0.460962653160095,0.0,0.270337343215942,0.476220309734344,1.0,0.0,6.69850826263428,0.0,1.65431356430054,0.646330416202545,0.0,0.185395404696465,2.30929589271545,0.571014583110809,1346.48217773438,3.93696022033691,2.65870952606201,0.19001992046833,-0.386050939559937,0.0,25.4578647613525,1118.65356445312,2.28642749786377,12.4366445541382,0.0,0.124246083199978,25.6570148468018,7.09644603729248,1.69268429279327,0.0598527938127518,0.0,32.7043228149414,0.0232594627887011,0.244948968291283,0.0,4.33228826522827,1386.0,14.6162824630737,555.0,-0.223575279116631,0.0357750318944454,29.7084789276123,1.25397157669067,0.0,0.5,18.3402652740479,12.4944868087769,0.0,24.6570148468018,0.0,60.2799987792969,1302.05004882812,2.68315649032593,0.522604525089264,0.84430205821991,1.7080545425415,10.7142858505249,0.409591197967529
-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%29,15.7840929031372,2.48522448539734,3.34710741043091,1.43291473388672,9.7907476425171,0.800000011920929,2.14877486228943,2.54020881652832,0.846795797348022,0.0,0.478606551885605,0.0,0.0,0.142857149243355,8.000657081604,1.05398595333099,5.61083364486694,0.534522473812103,0.0833333358168602,0.330933094024658,7.51879787445068,0.53595107793808,2433.14965820312,4.36689805984497,9.59394645690918,0.608193516731262,-0.347445696592331,2.0,24.0433826446533,2037.5263671875,3.1152229309082,12.9813594818115,0.0279508493840694,0.139837875962257,23.9931087493896,6.89924383163452,2.08949446678162,0.0935308560729027,0.5,36.6813087463379,-0.0393577180802822,1.22873520851135,0.0721687823534012,5.78823328018188,869.0,1.65096366405487,304.0,-0.150588676333427,0.157329797744751,40.5396842956543,7.53310680389404,0.0,0.444444447755814,17.3553714752197,8.07365989685059,0.47219306230545,35.3183097839355,0.0,,1344.05004882812,4.02589321136475,8.76936721801758,0.846798360347748,2.20586681365967,6.62993574142456,2.62235641479492
-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%29,20.9493827819824,2.12781453132629,7.98676729202271,1.8994026184082,12.9981498718262,1.0,3.88125324249268,2.28614616394043,1.02089488506317,0.0,0.545308649539948,0.0,1.0,0.94494080543518,8.503662109375,0.343443363904953,4.5286340713501,0.412740916013718,0.0,0.151374712586403,7.57611083984375,0.932417511940002,2855.40844726562,5.22646951675415,9.38411235809326,0.264858663082123,-0.762904047966003,2.0,43.5317001342773,2720.92529296875,3.52724003791809,15.445704460144,0.0,0.658267617225647,42.1333465576172,8.90116310119629,2.29579472541809,0.0486111119389534,3.63872194290161,60.6787757873535,-0.63554322719574,1.00482678413391,0.0514053702354431,6.72618103027344,2205.0,6.63197565078735,625.0,0.588702917098999,0.0823836997151375,56.4076271057129,4.09288930892944,0.0,0.5,24.2711067199707,7.6848201751709,0.117655076086521,58.3582572937012,0.0,,1645.13000488281,4.36311006546021,2.71335864067078,0.721851170063019,3.00996017456055,10.3469390869141,1.56826853752136
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,9.13782787322998,1.02980756759644,2.25,0.825921177864075,5.68507051467896,0.75,0.804737865924835,1.18151795864105,0.273515462875366,0.0,0.110772527754307,0.200000002980232,0.0,0.0,4.00729942321777,0.235702261328697,2.03365111351013,0.0,0.0,0.0555555559694767,2.78993105888367,0.366532981395721,965.876586914062,2.0565938949585,3.54953527450562,0.189678534865379,-0.174161747097969,0.0,28.9744453430176,568.75390625,1.00982761383057,8.23898410797119,0.0,-0.0576232820749283,17.2318420410156,4.01333904266357,0.482896149158478,0.020833333954215,0.0,25.1353168487549,0.0239135846495628,0.445177972316742,0.0,2.93570041656494,192.0,0.333333343267441,118.0,-0.00718636950477958,0.0642559081315994,31.99928855896,3.30192732810974,0.0,0.428571432828903,10.0833330154419,5.65685415267944,0.0771516785025597,26.3351039886475,0.0,18.4599990844727,268.040008544922,2.0169792175293,2.41710042953491,0.712936699390411,1.28480136394501,4.296875,0.86472499370575
-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%29,11.8031187057495,0.448966205120087,6.36999988555908,0.624105930328369,7.71954536437988,0.833333313465118,0.78147441148758,0.410016417503357,0.297938764095306,0.0,0.116120301187038,0.0,1.0,0.0,4.33117723464966,0.0,1.12162148952484,0.5,0.0,0.0833333358168602,1.73492097854614,0.396930009126663,879.089599609375,2.29065799713135,1.96626496315002,0.142258897423744,-0.332251310348511,0.0,33.3344345092773,713.855102539062,1.44686317443848,9.79407691955566,0.0,0.213571786880493,21.232120513916,5.31082391738892,0.779138445854187,0.0277777779847383,0.0,27.4010753631592,-0.0671512931585312,0.304342657327652,0.0,3.35380482673645,537.0,7.45430564880371,273.0,-0.0469579882919788,0.043919637799263,24.6821365356445,1.19055080413818,0.0,0.454545468091965,14.0625,7.37723922729492,0.0,23.6706695556641,0.0,41.8199996948242,385.049987792969,1.86692380905151,0.0,0.780148267745972,1.16631376743317,8.14404392242432,0.370448738336563
-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%2C1H3,13.6649255752563,1.46475899219513,4.5,1.3208122253418,9.20270824432373,1.0,1.03125095367432,1.57182514667511,0.793059766292572,0.0,0.329867243766785,0.0,0.0,0.0,6.12364768981934,0.164266422390938,2.16528463363647,0.0,0.0,0.170103460550308,3.54835987091064,0.26328906416893,1894.71276855469,3.84182238578796,4.65950155258179,0.24753525853157,-0.076519750058651,0.0,35.9199523925781,1612.59521484375,2.49677777290344,11.8190212249756,0.0,-0.0471463613212109,25.2875881195068,6.4038782119751,1.37137305736542,0.0489014610648155,0.200000002980232,34.9699668884277,-0.0450176931917667,0.621722519397736,0.0,4.72640943527222,720.0,8.05471801757812,300.0,0.000437161012087017,0.0841508135199547,37.2537956237793,4.13085174560547,0.0,0.5,15.3900003433228,13.6343536376953,0.0700673311948776,41.8374404907227,0.0,,682.049987792969,3.08568215370178,1.08274495601654,0.705294609069824,2.22398972511292,7.69526624679565,1.04687249660492
-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%2C1H2,15.8948230743408,3.54094767570496,3.34710741043091,2.09383940696716,9.73495864868164,1.0,1.98477494716644,4.78059816360474,1.20944762229919,0.0,0.629848182201385,0.0,2.0,0.16666667163372,8.32312965393066,0.858600735664368,5.35011386871338,0.0,0.0,0.090721845626831,7.32470655441284,0.291775077581406,3270.96704101562,4.48265647888184,11.3090038299561,0.427037388086319,-0.0473481863737106,0.0,68.8254623413086,2545.82104492188,2.89143300056458,14.5595951080322,0.0,-0.0542925596237183,34.3746070861816,7.71070098876953,1.63741481304169,0.0360843911767006,0.0,57.7492179870605,-0.0322443544864655,1.22670710086823,0.0,6.5242166519165,860.0,0.595275402069092,286.0,-0.0217030700296164,0.164400517940521,88.6063537597656,16.1332454681396,0.0,0.5,17.3553714752197,10.9242362976074,0.398520827293396,76.0386962890625,0.0,40.4599990844727,364.079986572266,5.06316947937012,0.0,0.886071979999542,3.19599485397339,6.62993574142456,2.87041640281677
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.118922658264637,0.0,0.0,0.0,0.0,-0.0594613291323185,0.0,2.35998797416687,0.0,0.0,1.02456390857697,0.0,0.0,1.16618525981903,0.258198887109756,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,23.7900009155273,2.00999999046326,0.0,0.0,0.921348690986633,0.0,0.0,0.0
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,10.1568546295166,5.67750644683838,6.12244892120361,4.77620124816895,6.1819806098938,1.0,0.926776707172394,4.92355966567993,3.56829428672791,1.0,1.16189503669739,0.5,0.0,0.0,3.0909903049469,0.0,1.43566012382507,0.0,0.0,0.0,2.31066012382507,0.324194967746735,1023.54962158203,1.10355341434479,1.73299515247345,0.0,-0.25776344537735,0.0,38.5826110839844,869.674133300781,0.728553414344788,11.6607990264893,0.0,0.207857683300972,34.3139381408691,9.67852687835693,0.25,0.0,0.0,44.3260612487793,-0.19646829366684,2.19089031219482,0.335410207509995,9.97224903106689,280.0,1.47084140777588,146.0,0.125257968902588,0.0,34.389705657959,0.0,1.0,0.5,13.0,0.0,0.0,35.8325004577637,2.0,110.959999084473,685.059997558594,8.14529705047607,0.0,0.519962728023529,7.65718603134155,7.40816307067871,3.29203581809998
-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%2C3H3,17.947229385376,1.68115901947021,5.5,1.43785881996155,10.4842882156372,0.800000011920929,3.13522124290466,2.1241626739502,0.70361715555191,0.0,0.347575187683105,0.0,0.0,1.44224953651428,6.88235902786255,0.851455628871918,4.830078125,0.0,0.0,0.0555555559694767,6.51092433929443,0.468742489814758,2152.31225585938,4.89762687683105,10.3406858444214,0.124002821743488,-0.213988929986954,4.0,31.6839733123779,2137.96752929688,3.61649513244629,12.3845481872559,0.0,0.039333138614893,27.7901458740234,6.41943359375,1.94220995903015,0.020833333954215,0.0,44.4582748413086,0.091245673596859,0.838813781738281,0.0134987309575081,4.84636640548706,1078.0,1.88988161087036,309.0,-0.0441547483205795,0.0383675172924995,45.1969032287598,4.13085174560547,0.0,0.444444447755814,21.043478012085,8.5908784866333,0.114049226045609,52.2169647216797,0.0,71.5199966430664,863.099975585938,2.94912719726562,3.91424512863159,0.885168254375458,2.04498720169067,8.39273357391357,1.25900554656982
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,5.91421365737915,0.488938212394714,2.66666674613953,0.0,3.12132024765015,1.0,1.20710682868958,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.91421353816986,0.0,1.70710682868958,0.5,0.0,0.0,1.0,0.311242431402206,155.851867675781,0.0,0.0,0.0,-0.270283311605453,1.0,20.6870937347412,27.5131607055664,0.0,5.28974771499634,0.0,0.206535488367081,20.7647323608398,3.39047694206238,0.0,0.0,0.0,20.2653427124023,-0.106848865747452,0.589073300361633,0.0790964961051941,2.66997361183167,44.0,0.0,34.0,0.0149754844605923,0.0,8.99843120574951,0.0,0.0,0.5,7.0,0.0,0.0,1.0,1.0,87.4300003051758,154.050003051758,1.75136542320251,0.0,0.504384994506836,0.33557802438736,2.34375,0.91981852054596
-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%29,8.55204200744629,0.365296095609665,2.49307489395142,0.469137102365494,5.73718357086182,1.0,0.98559856414795,0.330557614564896,0.238987594842911,0.0,0.103508926928043,0.0,0.0,0.0,3.35105729103088,0.0,1.13807117938995,0.0,0.0,0.234708055853844,2.17271661758423,0.274559199810028,699.65869140625,1.86326289176941,2.31975698471069,0.339345902204514,-0.257948398590088,0.0,14.1599283218384,553.267578125,1.33633148670197,6.43877744674683,0.0,0.281851977109909,14.6618528366089,3.7983021736145,0.573766946792603,0.0801747217774391,2.67269611358643,18.5722637176514,-0.290753066539764,0.310001134872437,0.0,2.83387994766235,201.0,1.0,126.0,0.160171255469322,0.0710250064730644,14.8280382156372,2.38110160827637,0.0,0.5,8.59171581268311,2.71847081184387,0.0,14.8246688842773,0.0,,397.059997558594,1.30667591094971,0.0,0.825787007808685,0.831776738166809,3.3950617313385,0.277726292610168
-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%2C1-2H3,13.4328746795654,6.37894535064697,6.14400005340576,5.11293649673462,8.59346580505371,0.833333313465118,1.41957592964172,5.63368225097656,4.05038070678711,,2.44117069244385,0.5,,0.0,5.23523759841919,0.0,2.27692127227783,0.0,0.0,0.0833333358168602,3.26561498641968,0.341792225837708,1798.82666015625,2.57637596130371,2.90467572212219,0.142258897423744,-0.258440911769867,,51.2953643798828,1452.2431640625,1.54124927520752,14.3969869613647,0.0,0.201358571648598,42.2656745910645,11.1060810089111,0.836242616176605,0.0277777779847383,0.0,58.8993225097656,-0.194342568516731,2.58399653434753,0.335410207509995,11.2886247634888,708.0,5.32517290115356,307.0,0.0954204350709915,0.0655177310109138,49.6327514648438,0.333333343267441,,0.454545468091965,16.0555553436279,5.51069116592407,0.0,46.1238098144531,,110.959999084473,850.070007324219,9.15103435516357,0.478091448545456,0.810071170330048,8.21018314361572,8.22684288024902,3.89029359817505
-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,14.2756567001343,3.99146032333374,2.49343585968018,3.71890878677368,9.66823387145996,0.800000011920929,1.26256453990936,5.61305141448975,2.40251278877258,0.0,1.52427458763123,0.0,0.0,0.200000002980232,7.9914379119873,0.508714139461517,3.89331889152527,0.0,0.0,0.175925925374031,6.67327117919922,0.486324965953827,3657.9609375,5.76115036010742,10.3786191940308,0.417773127555847,-0.114097781479359,2.0,34.5244216918945,2892.39599609375,4.09578990936279,11.6245155334473,0.0,-0.0961565524339676,29.6756954193115,7.48245429992676,2.90776705741882,0.168402776122093,0.0,47.0190200805664,0.0597569458186626,0.96083414554596,0.0,6.50081920623779,724.0,4.19578075408936,306.0,-0.08978271484375,0.346851021051407,65.8111114501953,12.7624530792236,0.0,0.444444447755814,14.9173555374146,14.3636169433594,0.331546127796173,53.3403434753418,0.0,,296.059997558594,5.86903953552246,0.0,0.782684326171875,4.54733562469482,6.01171875,2.72970271110535
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,4.5,0.0,,0.0,2.0,1.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1127.91345214844,0.0,0.0,0.0,0.0,-902.330749511719,1.0,46.0090942382812,0.0,0.0,2.73203825950623,0.0,338.374053955078,33.2377510070801,0.948683321475983,0.0,0.0,0.0,10.6468143463135,0.0,0.0,0.0,0.0,16.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.5,5.0,0.0,0.0,0.0,0.0,86.25,4.05000019073486,0.0,0.0,,0.0,1.0,0.0
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,5.11288404464722,0.0745356008410454,1.5,0.242140486836433,3.3938467502594,0.333333343267441,0.288675129413605,0.0573775321245193,0.0286887660622597,,0.0,0.0,,0.0,1.89384686946869,0.0,0.40824830532074,0.0,0.0,0.102062076330185,0.433012694120407,0.0549920089542866,183.180419921875,0.901047587394714,0.40824830532074,0.102062076330185,-0.0175801925361156,,7.77446889877319,28.9534301757812,0.20412415266037,3.83396482467651,0.0,-0.00918847601860762,7.33209180831909,2.13429045677185,0.0,0.0320750139653683,0.0,8.66418361663818,-0.000699272553902119,0.0745356008410454,0.0,1.33554911613464,42.0,6.08364343643188,45.0,-2.80631793430075e-05,0.0143443830311298,5.66418409347534,0.0,,0.25,5.14285707473755,3.04182171821594,0.0,1.33209192752838,,20.2299995422363,127.01000213623,0.756193578243256,0.0,0.459348291158676,0.427994102239609,2.34375,0.086066298186779
-InChI%3D1S%2FCBrN%2Fc2-1-3,2.70710682868958,0.0,0.0,0.0,1.41421353816986,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.11546678841114,0.0,0.0,0.0,0.0,-0.0575265251100063,0.0,46.6180801391602,0.0,0.0,2.91117453575134,0.0,-0.000206869022804312,7.81886053085327,1.20558726787567,0.0,0.0,0.0,7.75825214385986,0.0,0.0,0.0,0.439155042171478,4.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.5,3.0,0.0,0.0,0.0,0.0,23.7900009155273,2.01999998092651,0.0,0.0,0.661064982414246,0.0,2.0,0.0
-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%2C1H3,22.4743270874023,1.50493860244751,7.82840251922607,1.51451098918915,14.0230941772461,1.0,3.24673223495483,1.65050780773163,0.757214725017548,0.0,0.423099100589752,0.608220219612122,0.0,1.19526600837708,9.75496673583984,0.838727176189423,5.52587032318115,2.51648926734924,0.0,0.136082768440247,7.19236278533936,1.05155885219574,2448.91479492188,5.98611402511597,9.98253154754639,0.276854544878006,-0.558466255664825,4.0,48.0001564025879,2200.4296875,3.86503672599792,15.9510536193848,0.0,0.0591758377850056,38.6269454956055,8.56147193908691,2.7624499797821,0.0481125228106976,0.0,60.7958450317383,0.220341101288795,0.782682538032532,0.0134987309575081,5.96944141387939,2719.0,5.83003234863281,737.0,-0.616881966590881,0.0817336365580559,63.0229530334473,7.40534687042236,0.0,0.5,26.2539024353027,17.3613338470459,0.115710437297821,60.5966949462891,0.0,95.9700012207031,1066.11999511719,3.79345273971558,1.00009059906006,0.707259595394135,2.41224527359009,11.7438020706177,1.33146333694458
-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%2C1H3,16.614673614502,0.725646257400513,6.68244552612305,1.38088130950928,11.7928266525269,1.0,1.10517168045044,0.755476355552673,0.580627024173737,0.0,0.335092395544052,0.608220219612122,0.0,0.0,7.8858995437622,0.0,2.02338242530823,0.0,0.0,0.287457466125488,2.94320964813232,0.483245104551315,1673.28503417969,5.14185523986816,3.75519585609436,0.262188702821732,-0.255950272083282,0.0,26.6833953857422,1398.55725097656,2.82764840126038,13.4619693756104,0.0,-0.0325442887842655,28.3249225616455,7.82900428771973,1.98469686508179,0.0846979916095734,0.0,37.2067565917969,0.085862934589386,0.423495441675186,0.0,5.29396677017212,1693.0,16.9528312683105,638.0,-0.147970616817474,0.0459180399775505,34.0956687927246,2.21892499923706,0.0,0.5,18.7810649871826,15.897159576416,0.0,27.3249225616455,0.0,40.5800018310547,1473.0400390625,3.24703359603882,1.32820665836334,0.917396247386932,2.09905982017517,10.222222328186,0.594517946243286
-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%2C1H3,16.4933528900146,0.850783288478851,6.42804956436157,1.26641654968262,11.2195453643799,1.0,0.947694182395935,0.878518044948578,0.595686554908752,0.0,0.328884333372116,0.200000002980232,0.0,0.200000002980232,7.35468292236328,0.248005643486977,2.37849545478821,1.26491105556488,0.0,0.185395404696465,3.67015910148621,0.550307333469391,1744.67468261719,4.47736597061157,5.07293701171875,0.168393835425377,-0.373200178146362,2.0,26.0978755950928,1535.60217285156,2.55774283409119,13.1575727462769,0.0,0.20719438791275,25.9925518035889,7.69254112243652,1.6691118478775,0.0598527938127518,0.0,33.5414886474609,-0.0427294597029686,0.34552201628685,0.0,5.09678745269775,1340.0,16.0009994506836,492.0,-0.318189740180969,0.050458237528801,35.317195892334,4.32963848114014,0.0,0.5,19.3263893127441,16.7202339172363,0.0448895953595638,34.645565032959,0.0,52.5999984741211,1430.0400390625,3.31069374084473,0.70085734128952,0.766145646572113,2.02693772315979,10.7799997329712,0.689586639404297
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,5.81999111175537,0.253933906555176,1.79999995231628,0.407100260257721,3.9318516254425,0.666666686534882,0.20412415266037,0.169289261102676,0.123928338289261,,0.0453609228134155,0.0,,0.0,2.30209517478943,0.0,0.492799282073975,0.0,0.0,0.102062076330185,0.594861328601837,0.00121357454918325,321.839263916016,1.10517168045044,0.492799282073975,0.0721687823534012,-0.000279268540907651,,8.0,118.681030273438,0.348461717367172,5.09385824203491,0.0,-0.000278649618849158,8.0,2.97134375572205,0.144337564706802,0.0320750139653683,0.0,9.0,-4.63812102680095e-05,0.117851130664349,0.0,1.83915197849274,64.0,7.73231601715088,60.0,-2.44767352342024e-06,0.0226804614067078,7.0,0.0,,0.400000005960464,6.125,3.96540641784668,0.0,3.0,,0.0,268.0,1.25107300281525,0.5,0.847206711769104,0.713712811470032,3.11111116409302,0.253933906555176
-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%2C1H3,16.8196258544922,1.39559316635132,6.09418296813965,1.96998369693756,10.9692344665527,0.428571432828903,1.61520767211914,1.48693943023682,1.34899568557739,0.0,0.786048769950867,0.0,3.0,0.92028933763504,7.27757406234741,0.212690398097038,2.87188720703125,0.970983564853668,0.0,0.0555555559694767,5.10298681259155,0.460017919540405,2217.919921875,4.09960126876831,6.22625827789307,0.182469829916954,-0.217294499278069,1.0,26.8723449707031,2230.19287109375,3.33329963684082,13.6243925094604,0.0,0.0593535155057907,25.9925518035889,8.40971183776855,1.81424129009247,0.020833333954215,0.0,36.0953903198242,-0.117039069533348,0.64108020067215,0.0,6.39900779724121,1150.0,12.6762380599976,392.0,0.107999637722969,0.0437819585204124,39.317195892334,6.89726161956787,0.0,0.300000011920929,19.3263893127441,19.0980911254883,0.052069615572691,45.3047866821289,0.0,,1994.05004882812,4.32777738571167,1.86484360694885,0.6515052318573,3.05996179580688,9.474609375,1.04144847393036
-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%2C1-5H3,16.1125202178955,1.47128522396088,5.86419773101807,1.2901850938797,10.4523973464966,1.0,1.67076325416565,1.49078774452209,0.725323855876923,0.0,0.209164381027222,0.0,0.0,0.0,7.27881050109863,0.235702261328697,3.12910223007202,0.0,0.0,0.136082768440247,4.07780075073242,0.221172869205475,1882.27136230469,4.05596828460693,5.09798383712769,0.368390560150146,-0.186606049537659,0.0,23.079963684082,1428.86767578125,2.72839641571045,13.9604425430298,0.0,0.165028631687164,24.1632976531982,7.40329027175903,1.20028328895569,0.0481125228106976,0.25,32.3847160339355,-0.158543229103088,0.900179088115692,0.0,5.73448991775513,1261.0,6.14065170288086,493.0,0.112170286476612,0.117741622030735,31.9942226409912,3.27389073371887,0.0,0.5,18.3402652740479,12.7102041244507,0.0745356008410454,24.3570995330811,0.0,27.9599990844727,1654.03002929688,3.46250462532043,6.40648508071899,0.833385229110718,2.23682713508606,8.74089527130127,1.28525996208191
-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%2C1-2H3,19.5934944152832,2.34762477874756,5.09342575073242,1.86367797851562,12.1668100357056,0.857142865657806,2.25423812866211,2.77377724647522,0.98779582977295,0.0,0.587563931941986,0.0,0.0,0.111111111938953,9.14730930328369,0.768694400787354,5.29610776901245,0.471404522657394,0.078567422926426,0.303412228822708,8.33028793334961,0.886712074279785,2735.28344726562,5.15545129776001,11.1513414382935,0.617656052112579,-0.559253811836243,2.0,49.3350105285645,2494.30322265625,3.44541645050049,15.3218173980713,0.0288675129413605,0.29700893163681,35.3342971801758,8.43720054626465,2.49416971206665,0.0925863832235336,0.0,55.9228210449219,-0.28104293346405,1.00164437294006,0.0,6.36074876785278,1687.0,1.57780849933624,526.0,0.130621001124382,0.147609978914261,64.8817825317383,10.0921936035156,0.0,0.461538463830948,22.2908096313477,11.0652961730957,0.207344710826874,67.1819458007812,0.0,,1199.10998535156,4.33819580078125,3.23540425300598,0.738881707191467,2.88491129875183,9.46745586395264,1.94238328933716
-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%2C1-5H3,22.4325103759766,2.34572005271912,8.06584358215332,2.03958749771118,14.7261657714844,1.0,3.11484742164612,2.44044899940491,0.955175757408142,0.0,0.522760212421417,0.400594353675842,0.0,0.0,10.1158876419067,0.365856766700745,4.28997325897217,0.543690204620361,0.078567422926426,0.453641355037689,6.93486785888672,0.625993251800537,2660.28442382812,6.22382640838623,8.57505989074707,0.590638935565948,-0.283996939659119,1.0,35.1778411865234,2360.06176757812,3.89522290229797,18.7400798797607,0.0430331490933895,-0.0151806613430381,36.5707473754883,10.412296295166,2.68826079368591,0.188332498073578,0.25,51.9783363342285,-0.102268852293491,1.89100027084351,0.20412415266037,8.65423011779785,3340.0,11.0891923904419,924.0,0.0556135140359402,0.204523503780365,49.0339584350586,4.62200021743774,0.0,0.5,25.6198348999023,16.3088397979736,0.12015949934721,46.5877494812012,0.0,,3166.07006835938,4.82290697097778,5.37931966781616,0.900187373161316,3.28390169143677,11.9234399795532,1.81360375881195
-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%29,15.7151784896851,1.51105725765228,4.76470565795898,1.24403214454651,8.93735885620117,0.800000011920929,3.42009282112122,1.87703907489777,0.64859277009964,0.0,0.346795320510864,0.0,1.0,0.595275402069092,6.53552770614624,2.04636240005493,6.36481714248657,0.0,0.0,0.0555555559694767,5.76384973526001,0.669961452484131,1965.10925292969,3.41095876693726,7.62014389038086,0.189678534865379,-0.306460589170456,2.0,33.6772689819336,1605.30102539062,2.04468035697937,11.3666276931763,0.0,-0.213711097836494,31.4720516204834,6.21756982803345,1.35135185718536,0.020833333954215,0.25,51.273250579834,0.20729586482048,1.05971682071686,0.0595393516123295,5.10458946228027,804.0,0.333333343267441,280.0,0.0475256852805614,0.0614002831280231,45.5094223022461,4.32963848114014,0.0,0.444444447755814,18.0499992370605,5.9111213684082,0.185758993029594,34.4396209716797,0.0,87.1399993896484,709.090026855469,2.9913158416748,5.36573028564453,0.691987335681915,1.79952001571655,6.40582704544067,1.5284651517868
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,5.91421365737915,0.272406101226807,2.66666674613953,0.0,3.12132024765015,1.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.91421353816986,0.0,1.70710682868958,0.0,0.0,0.0,1.0,0.0844352319836617,174.417388916016,0.0,0.0,0.0,-0.0301410686224699,0.0,7.77446889877319,24.9295864105225,0.0,4.73167085647583,0.0,-0.0126671520993114,6.33209180831909,2.32294201850891,0.0,0.0,0.0,8.99627590179443,0.000635935924947262,0.525750935077667,0.079056940972805,1.77174508571625,44.0,0.5,34.0,-4.53322791145183e-05,0.0,6.66418409347534,0.0,0.0,0.5,7.0,0.0,0.0,1.0,0.0,20.2299995422363,214.009994506836,0.999393343925476,0.0,0.770095646381378,0.102062076330185,2.34375,0.626202881336212
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,10.930721282959,2.20140957832336,2.53439998626709,1.01926302909851,6.37522745132446,0.75,2.03544330596924,2.22962236404419,0.72777646780014,0.0,0.466049015522003,0.0,0.0,0.0,4.69280290603638,0.628930926322937,3.39415693283081,0.0,0.0,0.0555555559694767,5.17769384384155,0.268598765134811,1519.49462890625,2.06527900695801,6.40128183364868,0.17817260324955,-0.130628883838654,1.0,22.3421745300293,1103.51623535156,1.25112187862396,9.81225776672363,0.0,-0.0144954202696681,19.0563793182373,5.78068113327026,0.874857902526855,0.0186339002102613,1.0,27.6357707977295,-0.0335677973926067,1.72354829311371,0.288675129413605,5.33920860290527,284.0,0.0,144.0,0.0521466694772243,0.0505042672157288,31.883472442627,1.65096366405487,0.0,0.428571432828903,12.0714282989502,0.0,0.292894273996353,25.6315822601318,1.0,,842.059997558594,2.98600840568542,3.77047395706177,0.78235524892807,1.82686865329742,4.24489784240723,1.90344846248627
-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,16.0161437988281,1.70420050621033,3.16534781455994,1.62139940261841,10.3799180984497,1.0,1.96120929718018,2.05662989616394,0.926616668701172,0.0,0.529114484786987,0.0,5.0,2.4663667678833,8.61163425445557,0.62265956401825,4.74640226364136,1.41714465618134,0.0,0.168957859277725,7.5570855140686,0.730861186981201,2463.5390625,5.547278881073,11.1309700012207,0.533011436462402,-0.126953318715096,1.0,27.4212837219238,2039.6943359375,4.11344289779663,11.0940160751343,0.0,-0.251307457685471,26.6567363739014,6.34999465942383,2.80223941802979,0.0618999414145947,0.0,41.3134727478027,-0.146527543663979,0.687337934970856,0.0,4.93372344970703,986.0,2.60102272033691,368.0,0.230812728404999,0.11434417963028,48.6331558227539,15.1241436004639,0.0,0.5,16.84375,15.9185342788696,0.115376368165016,44.1858177185059,0.0,127.449996948242,834.070007324219,3.44985365867615,0.0,,2.38159418106079,6.48148155212402,1.31305491924286
-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%29,12.4556655883789,1.07178688049316,3.25,0.715298771858215,7.34111166000366,0.5,1.63128232955933,1.15734958648682,0.334464758634567,0.0,0.112344652414322,0.0,1.0,2.07621812820435,5.15594100952148,0.595967054367065,3.47864675521851,0.0,0.0,0.0555555559694767,4.55761384963989,0.214048847556114,1204.37585449219,2.87405204772949,6.33161878585815,0.151780605316162,-0.0482692793011665,4.0,20.9523086547852,920.047607421875,2.1725332736969,8.12933444976807,0.0,0.0228537023067474,19.0445117950439,4.05581760406494,0.786863386631012,0.020833333954215,0.0,27.5937900543213,0.0647455826401711,0.46669140458107,0.0,3.00028252601624,408.0,0.5,158.0,-0.147315219044685,0.0498838983476162,29.4842166900635,5.45069169998169,0.0,0.333333343267441,14.0625,5.67623996734619,0.107677571475506,28.8404808044434,0.0,112.360000610352,289.079986572266,2.02767515182495,2.30526971817017,0.655240595340729,1.22511601448059,5.55765581130981,0.9360431432724
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,11.8973407745361,5.44970560073853,6.22222232818604,3.25746941566467,6.9696741104126,1.0,1.50412690639496,6.20048666000366,2.11401557922363,1.0,1.00390303134918,0.0,0.0,0.0,3.92992234230042,0.0,2.12605309486389,0.5,0.0,0.0,3.61805701255798,0.284359306097031,1297.45678710938,1.53402709960938,3.96677088737488,0.0,-0.241308927536011,1.0,34.4548568725586,1253.4677734375,0.853501558303833,12.2131633758545,0.0,0.20266580581665,34.3120613098145,7.98739242553711,0.34552201628685,0.0,0.0,46.8755722045898,-0.098823457956314,2.09599328041077,0.16778901219368,7.9396915435791,386.0,0.56462162733078,164.0,-0.0204157624393702,0.0,37.5733680725098,0.25,0.0,0.5,15.0,2.21041893959045,0.0,36.1652183532715,2.0,86.7099990844727,1159.05004882812,6.1216926574707,3.19577169418335,0.897683024406433,5.14186000823975,7.30246925354004,3.26287221908569
-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%29,16.4493827819824,1.52228581905365,4.34567880630493,1.69425964355469,10.9485082626343,1.0,2.38902163505554,1.74407553672791,0.939475119113922,0.0,0.576150417327881,0.0,2.0,1.5,8.17261028289795,0.652834713459015,4.14052724838257,0.0,0.0,0.225659012794495,5.68380975723267,0.330427646636963,2637.3544921875,5.40375137329102,7.66769027709961,0.366992384195328,-0.121894910931587,2.0,32.9456062316895,2147.30981445312,3.66796112060547,12.245964050293,0.0,-0.0595823004841805,35.3634338378906,7.45955228805542,2.82216215133667,0.0769646093249321,1.0,44.3205490112305,-0.00379008566960692,0.790209114551544,0.0323152802884579,5.62574052810669,1236.0,10.8801965713501,453.0,0.0678284093737602,0.103810988366604,44.0454406738281,5.63006162643433,0.0,0.5,17.8111991882324,17.2312812805176,0.131484463810921,38.0454406738281,0.0,107.699996948242,863.070007324219,3.73855066299438,0.0,0.789630770683289,2.43786215782166,7.48611116409302,1.33779466152191
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,9.61288452148438,3.88547134399414,4.59183692932129,1.79480946063995,5.57582759857178,0.75,1.215451836586,1.85276019573212,0.954594135284424,1.0,0.212132036685944,0.5,1.0,0.0,3.64472055435181,0.0,2.32490611076355,0.400000005960464,0.0,0.0,2.09136271476746,0.478371769189835,724.608337402344,0.901047587394714,1.24075376987457,0.0,-0.358653157949448,0.0,32.5893135070801,475.894866943359,0.594861328601837,9.70916080474854,0.0,0.239044800400734,30.6388301849365,7.31228303909302,0.144337564706802,0.0,0.0,38.5858688354492,-0.154271006584167,2.26160097122192,0.335410207509995,8.24953651428223,218.0,0.0,120.0,-0.135061085224152,0.0,30.2580890655518,0.0,1.0,0.428571432828903,12.0,1.0,0.0,17.4464111328125,1.0,118.25,397.070007324219,6.72856330871582,0.814325273036957,0.755408346652985,3.07140851020813,5.61224508285522,4.25147008895874
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,4.40577745437622,0.224999994039536,0.979591846466064,0.150000005960464,2.8938467502594,0.5,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.64384686946869,0.0,0.40824830532074,0.0,0.144337564706802,0.144337564706802,0.433012694120407,0.155081227421761,90.0037307739258,0.288675129413605,0.0,0.0,-0.111370421946049,0.0,12.847728729248,0.0,0.0,4.20306777954102,0.0559016987681389,0.0383092723786831,8.33452606201172,2.31420826911926,0.0,0.0750000029802322,0.5,11.9192867279053,-0.00447946460917592,0.150000005960464,0.0,1.55571103096008,26.0,1.0,29.0,0.0,0.0,5.33957052230835,0.0,0.0,0.333333343267441,4.16666650772095,1.0,0.0,0.0,0.0,63.189998626709,114.029998779297,0.956023514270782,0.0,0.733077883720398,0.597213566303253,1.63265311717987,0.212132036685944
-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%29,11.0960121154785,0.378841519355774,6.22222232818604,0.664107263088226,7.18154048919678,1.0,0.901047587394714,0.292058408260345,0.312156647443771,0.0,0.160451516509056,0.0,0.0,0.0,3.90781426429749,0.0,1.03950572013855,0.0,0.0,0.102062076330185,1.61026334762573,0.183363944292068,815.356872558594,1.91163158416748,1.32316255569458,0.0721687823534012,-0.162602126598358,0.0,16.7999401092529,658.674743652344,1.05016076564789,8.37831497192383,0.0,0.137566208839417,16.1632976531982,4.65646553039551,0.652908384799957,0.0320750139653683,0.5,20.3261127471924,-0.115240670740604,0.252519905567169,0.0,3.07605028152466,450.0,9.56307411193848,235.0,0.06144829839468,0.0226804614067078,16.1632976531982,0.825481832027435,0.0,0.5,13.0666666030884,5.81609010696411,0.0,15.1046934127808,0.0,97.7799987792969,690.049987792969,1.8179452419281,0.0,0.683828115463257,1.15537774562836,7.30246925354004,0.330944657325745
-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%2C1-4H3,19.6231098175049,1.02661406993866,15.7526750564575,1.89997231960297,12.5656108856201,0.899999976158142,0.98559856414795,0.912182211875916,1.04085147380829,0.0,0.427991777658463,0.142857149243355,0.0,0.142857149243355,6.8658275604248,0.0,1.80209517478943,1.06904494762421,0.0,0.0,1.96531772613525,0.536209285259247,1475.82543945312,3.22417974472046,2.02986979484558,0.0,-0.334569275379181,2.0,29.0978755950928,1392.97229003906,2.0799458026886,17.6871891021729,0.0,0.124197535216808,26.9925518035889,10.8788709640503,1.09640455245972,0.0,0.0,31.5414905548096,-0.0349373295903206,0.526099443435669,0.0,7.40613651275635,2351.0,16.182544708252,720.0,0.0354279801249504,0.0,32.3209190368652,1.06664621829987,0.0,0.473684221506119,26.0,12.4563493728638,0.0,31.3209190368652,0.0,52.5999984741211,3839.0400390625,5.05840015411377,2.24943399429321,0.90479439496994,2.90082335472107,18.3673477172852,1.03025674819946
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,11.0414514541626,3.18857359886169,2.02040815353394,1.01001107692719,6.37478542327881,0.5,1.4066948890686,4.06783056259155,0.458130538463593,0.0,0.13349212706089,0.0,0.0,0.5,5.3014235496521,0.683855593204498,3.83057880401611,0.0,0.0,0.0370370373129845,6.0276346206665,0.229722589254379,1833.33618164062,2.21158576011658,8.44773578643799,0.206568524241447,0.0272514652460814,2.0,54.4726943969727,1116.6455078125,1.1485595703125,9.93317699432373,0.0,-0.0752719342708588,25.0318050384521,4.92348861694336,0.42459636926651,0.015625,0.0,42.2883987426758,-0.122439339756966,0.801852881908417,0.0,4.0654501914978,268.0,0.0,128.0,-0.0322349928319454,0.0955731347203255,81.9136734008789,9.1254653930664,0.0,0.333333343267441,12.0714282989502,0.0,0.394132077693939,78.7167434692383,0.0,34.1399993896484,14.0799999237061,3.62600493431091,0.0,0.47870260477066,2.02002215385437,4.24489784240723,2.38675689697266
-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%29,14.6564893722534,1.55003809928894,4.26035499572754,2.03223919868469,10.2415151596069,0.857142865657806,1.23438096046448,1.71054637432098,1.24576437473297,0.0,0.816305100917816,0.0,1.0,0.0,7.34465789794922,0.0833333358168602,2.47339200973511,0.5,0.096225045621395,0.374227613210678,3.8482882976532,0.412265479564667,2143.92236328125,4.795569896698,4.91855812072754,0.487523853778839,-0.400818735361099,0.0,29.7566547393799,1800.95959472656,3.18878483772278,12.2235727310181,0.0360843911767006,0.360644429922104,28.3329582214355,7.26859760284424,2.48748064041138,0.113935373723507,1.5,41.305248260498,-0.303841650485992,0.657960414886475,0.0,5.57644748687744,1035.0,9.22886180877686,442.0,0.231905117630959,0.153978303074837,37.171085357666,4.70796251296997,0.0,0.461538463830948,15.8790168762207,12.3759098052979,0.020833333954215,32.3316383361816,1.0,,1024.06005859375,3.97399973869324,1.12478840351105,0.82326328754425,2.89336085319519,7.51300716400146,1.13754570484161
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,11.9746913909912,3.40512537956238,3.02972650527954,1.65385806560516,7.30707883834839,0.75,2.89213728904724,4.19068765640259,0.713439524173737,0.0,0.465789467096329,0.0,0.0,0.0,4.56915760040283,0.216506347060204,2.71907210350037,0.0,0.0,0.451057553291321,5.12033081054688,0.352139979600906,1755.93395996094,3.02530527114868,7.11767816543579,0.719786286354065,-0.152213901281357,0.0,55.3382377624512,1671.271484375,1.53140902519226,11.7239799499512,0.0,0.0288239698857069,27.4228706359863,6.37024402618408,0.905484139919281,0.239314198493958,0.0,61.4646072387695,-0.0950807183980942,2.92533493041992,0.56646341085434,7.12198448181152,422.0,3.5395290851593,187.0,0.0345759019255638,0.358774691820145,35.6584358215332,1.5,0.0,0.428571432828903,12.4567470550537,7.58543252944946,0.0897791907191277,59.6902694702148,0.0,,336.059997558594,3.06044721603394,0.0,0.635616838932037,2.68509030342102,4.03292179107666,1.85770428180695
-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%29,14.4662551879883,2.05764985084534,5.47919130325317,1.21840238571167,8.8979959487915,1.0,1.9415180683136,1.73209011554718,0.812628924846649,1.0,0.385160058736801,0.5,0.0,0.0,5.51601457595825,0.117851130664349,2.866854429245,1.0,0.0,0.0680413842201233,5.26436519622803,0.444013297557831,1451.59204101562,2.7502920627594,5.40619039535522,0.164266422390938,-0.440693289041519,1.0,33.4615631103516,1271.87658691406,2.05519866943359,13.1371536254883,0.0,0.405420958995819,32.4831008911133,7.87600564956665,1.06612694263458,0.0240562614053488,0.0,39.388542175293,-0.176020309329033,0.891286194324493,0.0228331927210093,5.69394445419312,738.0,1.93097877502441,289.0,-0.0648840069770813,0.0633399710059166,42.2247505187988,1.89484846591949,0.0,0.5,17.0526313781738,6.11400985717773,0.102062076330185,36.9753074645996,1.0,82.6699981689453,1339.06005859375,3.67634153366089,4.96909332275391,0.945673823356628,2.59409713745117,7.69526624679565,1.48969662189484
-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%2C1-2H3,25.5872116088867,2.18428802490234,8.77198314666748,2.23324537277222,16.5787372589111,1.0,3.35943198204041,2.40214872360229,1.20035684108734,0.0,0.622400879859924,0.200000002980232,0.0,0.0,11.8141860961914,0.866504967212677,5.99612665176392,0.534522473812103,0.0,0.253436774015427,8.18830871582031,0.858286559581757,3428.24951171875,7.36962747573853,10.7099618911743,0.329381465911865,-0.442383587360382,1.0,50.2622680664062,3203.98608398438,4.78556680679321,19.5999984741211,0.0,-0.0672165527939796,42.8561096191406,11.022518157959,3.23324394226074,0.0839090570807457,0.0,66.4170913696289,0.291839957237244,1.20931839942932,0.0134987309575081,8.39924049377441,4160.0,14.5121641159058,1011.0,-0.322464466094971,0.0918058082461357,69.3166122436523,10.8246412277222,0.0,0.5,29.5544185638428,24.5746726989746,0.199823915958405,66.4940414428711,0.0,71.3499984741211,2291.09008789062,5.33173513412476,4.68361234664917,0.787920832633972,3.43300366401672,13.6930475234985,1.99712836742401
-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%2C1-4H3,18.0267333984375,2.84829187393188,5.04166650772095,2.50396299362183,11.8750476837158,0.875,2.38108277320862,3.06349778175354,1.29267776012421,,0.730247676372528,0.25,,0.0,8.3823709487915,0.282117545604706,3.77821469306946,0.577350258827209,0.614044845104218,1.20906007289886,5.55375480651855,0.443552732467651,1956.80554199219,5.10267877578735,6.86221694946289,1.42517483234406,-0.235689505934715,,27.3234062194824,1857.62939453125,2.94622039794922,15.8266744613647,0.475270658731461,0.0590870305895805,28.6604595184326,9.34814643859863,1.96376800537109,0.640454173088074,0.0,38.7670211791992,-0.121481396257877,1.86685609817505,0.16666667163372,8.44567012786865,1786.0,11.5209045410156,622.0,0.134320378303528,0.656903982162476,33.988826751709,5.31624794006348,,0.466666668653488,19.7530860900879,15.2958040237427,0.193447262048721,35.0953903198242,,39.439998626709,2649.03002929688,5.44218969345093,6.24484920501709,0.827167689800262,3.73289752006531,8.34714031219482,2.52641367912292
-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%29,15.5267333984375,1.64169728755951,4.11033010482788,1.86054420471191,10.6690349578857,0.857142865657806,1.35191607475281,1.8169618844986,1.09915542602539,0.0,0.714479506015778,0.0,1.0,0.111111111938953,8.02217483520508,0.27578341960907,3.20671892166138,0.471404522657394,0.096225045621395,0.374227613210678,4.80364608764648,0.479863971471786,2538.46484375,5.01712369918823,6.30893564224243,0.465451836585999,-0.40420737862587,1.0,31.5311241149902,2149.54321289062,3.36748886108398,12.2741861343384,0.0360843911767006,0.343611121177673,31.8893566131592,7.26495885848999,2.63830661773682,0.113935373723507,1.5,43.9694328308105,-0.302956193685532,0.62724781036377,0.0,5.42807340621948,1138.0,9.22886180877686,461.0,0.202382758259773,0.133903786540031,42.4994506835938,4.70796251296997,0.0,0.461538463830948,16.84375,12.3759098052979,0.0798326954245567,37.6600074768066,0.0,,1059.06994628906,3.94584107398987,1.12478840351105,0.920079469680786,2.73677349090576,7.71349859237671,1.26727521419525
-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%29,10.5520420074463,0.615215361118317,3.96000003814697,0.666793763637543,6.63022899627686,0.800000011920929,1.01474142074585,0.546553790569305,0.308752596378326,0.0,0.190750971436501,0.0,1.0,0.125,4.14483785629272,0.117851130664349,1.73148417472839,0.0,0.0,0.0833333358168602,2.31310272216797,0.319087892770767,920.323181152344,2.11055469512939,2.45899152755737,0.107038088142872,-0.115065261721611,1.0,23.6216793060303,690.297912597656,1.26173257827759,8.45307636260986,0.0,-0.0744911357760429,16.9482917785645,4.60164880752563,0.908465802669525,0.0277777779847383,0.0,22.0000343322754,0.0461551249027252,0.330037713050842,0.0,3.02995920181274,336.0,4.25141477584839,186.0,0.00142530095763505,0.0263114888221025,23.2123699188232,2.00414514541626,0.0,0.444444447755814,12.0714282989502,9.17985534667969,0.0240562614053488,19.3980274200439,0.0,49.6599998474121,394.040008544922,1.84429216384888,1.19389832019806,0.823026895523071,1.14014768600464,5.77777767181396,0.527670443058014
-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%29,10.7151784896851,0.832568526268005,3.59183669090271,0.713097870349884,6.50290775299072,1.0,1.24456429481506,0.961604595184326,0.335849225521088,,0.168016538023949,0.0,,0.0,4.54996919631958,0.402368932962418,2.66405010223389,0.0,0.0,0.0680413842201233,2.31010174751282,0.263285994529724,1064.66394042969,2.12895488739014,3.23732423782349,0.184195280075073,-0.211180791258812,,30.9199523925781,714.386352539062,1.23252642154694,9.34147834777832,0.0,0.164931923151016,19.0664920806885,4.66078186035156,0.735593199729919,0.0240562614053488,0.0,28.6062393188477,-0.107838593423367,0.670190572738647,0.0,3.71904253959656,321.0,1.65096366405487,170.0,0.0185884088277817,0.0653127580881119,35.3469047546387,2.40685200691223,,0.5,12.0714282989502,6.4474196434021,0.151864215731621,19.508487701416,,35.8300018310547,394.049987792969,2.27131295204163,1.8685519695282,0.764936923980713,1.06239056587219,5.18559551239014,1.16583096981049
-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%29,11.6649255752563,0.824690282344818,3.26326751708984,1.12569379806519,8.30966281890869,0.800000011920929,1.03025674819946,0.910865664482117,0.595653831958771,0.0,0.28460219502449,0.0,0.0,0.0,5.46831512451172,0.0833333358168602,1.75726759433746,0.0,0.0,0.306186228990555,2.83969283103943,0.181324198842049,1378.85009765625,3.59728169441223,3.72367429733276,0.536210417747498,-0.151614397764206,0.0,18.079963684082,1154.00244140625,2.31022477149963,9.85009288787842,0.0,0.118533045053482,19.9971122741699,5.98763275146484,1.42558884620667,0.120450302958488,1.5,25.077075958252,-0.0335477255284786,0.481305956840515,0.0,4.52309703826904,539.0,7.41127014160156,271.0,-0.0346460863947868,0.174161031842232,23.6618518829346,3.92513632774353,0.0,0.444444447755814,12.055401802063,11.4511032104492,0.0372678004205227,20.6618518829346,0.0,,884.030029296875,2.61090803146362,1.76976454257965,0.744486331939697,1.80428862571716,5.32544374465942,0.669819056987762
-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%2C1-3H3,13.5436058044434,1.60421061515808,4.26666688919067,1.33353197574615,8.65059566497803,1.0,0.885265052318573,1.97361660003662,0.709822356700897,0.0,0.34363466501236,0.0,0.0,0.0,5.72040605545044,0.275708943605423,2.42945027351379,0.25,0.0,0.0680413842201233,4.09444189071655,0.426489025354385,1881.43640136719,3.44876575469971,6.00496006011963,0.155437618494034,-0.25822725892067,1.0,27.6216793060303,1727.98400878906,2.08665728569031,11.9580812454224,0.0,0.0738404244184494,21.446569442749,6.71203660964966,1.09568989276886,0.0240562614053488,0.0,27.2214088439941,-0.0806569904088974,0.445908010005951,0.0,4.28075504302979,585.0,5.81049728393555,220.0,0.0490607656538486,0.0518248938024044,34.5335540771484,3.30192732810974,0.0,0.5,16.0555553436279,10.6467142105103,0.0976826399564743,34.8369598388672,0.0,29.5400009155273,1138.0400390625,3.04065036773682,3.5051908493042,0.587208867073059,2.05148530006409,8.22684288024902,1.05579257011414
-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%29,10.5520420074463,0.557734251022339,3.96000003814697,0.628866016864777,6.63022899627686,0.800000011920929,1.01474142074585,0.544049918651581,0.280694365501404,0.0,0.139237225055695,0.0,1.0,0.0,3.91976571083069,0.117851130664349,1.60537827014923,0.142857149243355,0.0,0.0680413842201233,2.43320798873901,0.29498416185379,908.439636230469,2.28936100006104,2.93088245391846,0.164266422390938,-0.144952550530434,0.0,16.268913269043,700.105895996094,1.36763274669647,8.31918334960938,0.0,-0.0213297419250011,15.4948320388794,4.39743566513062,0.818795144557953,0.0240562614053488,0.0,20.712760925293,0.0125794867053628,0.316794484853745,0.0,2.81415867805481,328.0,2.33481526374817,182.0,-0.0158577356487513,0.0344681032001972,19.2144832611084,2.40685200691223,0.0,0.444444447755814,12.0714282989502,7.18844223022461,0.0196418557316065,16.8548202514648,0.0,67.8399963378906,602.039978027344,1.58411419391632,2.05947661399841,0.802279353141785,1.07918167114258,5.77777767181396,0.435097366571426
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,6.07735013961792,0.274969905614853,2.66666674613953,0.0,2.94337558746338,0.5,1.65470051765442,0.0,0.0,0.0,0.0,0.0,1.0,0.5,1.73205077648163,0.866025388240814,2.5980761051178,0.0,0.0,0.0,0.577350258827209,0.310190379619598,178.629241943359,0.0,0.0,0.0,-0.100523799657822,1.0,23.9744453430176,0.0,0.0,5.12324857711792,0.0,-0.135374665260315,10.5676584243774,2.31162428855896,0.0,0.0,0.0,25.9583568572998,0.0808032751083374,1.57687592506409,0.321428567171097,2.89884972572327,42.0,0.0,29.0,0.0,0.0,18.392126083374,0.0,0.0,0.333333343267441,7.0,0.0,0.162194401025772,0.0,0.0,37.2999992370605,58.0400009155273,0.698866784572601,0.5,0.454777300357819,0.0,1.85185182094574,0.909124553203583
-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%2C1-2H3,15.1733617782593,1.66108536720276,5.37890625,1.30274033546448,9.45283699035645,1.0,1.75390350818634,1.78663325309753,0.725354433059692,1.0,0.328407287597656,1.5,0.0,0.0,6.08982610702515,0.164266422390938,3.14252614974976,1.5,0.0,0.0680413842201233,5.32646226882935,0.617927670478821,1699.55114746094,3.31582164764404,6.23861980438232,0.175366476178169,-0.570042788982391,1.0,51.8865509033203,1523.41186523438,2.15991997718811,13.4294443130493,0.0,0.51184868812561,36.5924949645996,7.35693740844727,1.08687102794647,0.0240562614053488,0.0,47.470386505127,-0.223836541175842,0.666405558586121,0.0186432246118784,4.93237924575806,818.0,3.54556488990784,300.0,-0.117841273546219,0.0665826052427292,53.6107788085938,3.14734530448914,0.0,0.5,18.0499992370605,8.86721420288086,0.0642559081315994,64.8224487304688,0.0,54.5699996948242,776.080017089844,3.21914744377136,1.21331775188446,0.859306693077087,2.32110929489136,8.44444465637207,1.1301417350769
-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%29,18.6125202178955,3.93861365318298,5.7362961769104,2.80532360076904,11.7623872756958,0.857142865657806,2.52571153640747,4.16813993453979,1.55746257305145,0.0,0.721895456314087,0.090909093618393,1.0,1.42381393909454,8.27371883392334,0.428855359554291,4.35770654678345,1.35477125644684,0.117851130664349,0.19500832259655,7.58908128738403,0.996331989765167,2828.87841796875,4.60740518569946,9.63293838500977,0.473958820104599,-0.759518623352051,3.0,43.7022590637207,2781.0859375,3.05520129203796,15.1983518600464,0.20412415266037,0.681259274482727,41.7238388061523,9.28671550750732,1.57993817329407,0.299893498420715,3.63872194290161,55.8752975463867,-0.659790098667145,1.09137368202209,0.0373144708573818,7.57227277755737,1591.0,1.0,518.0,0.261423617601395,0.434162110090256,62.2293128967285,5.50270652770996,0.0,0.461538463830948,21.3017749786377,3.46139478683472,0.267869472503662,65.7801742553711,1.0,,1609.13000488281,5.91994714736938,4.031494140625,0.933146357536316,4.81633806228638,9.27392292022705,2.41969585418701
-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%29,15.8280630111694,0.855425953865051,7.19999980926514,1.01620769500732,9.93475914001465,0.833333313465118,1.48614585399628,0.858027040958405,0.507524609565735,0.0,0.283667802810669,0.0,2.0,1.19526600837708,6.29864454269409,0.284517794847488,2.76513528823853,0.79527074098587,0.0,0.102062076330185,3.41562271118164,0.692877769470215,1488.15100097656,3.27975034713745,4.54822540283203,0.0721687823534012,-0.33358496427536,2.0,25.592321395874,1375.42578125,1.8135826587677,11.599401473999,0.0,-0.0141092110425234,23.4911079406738,6.29461050033569,1.16413712501526,0.0320750139653683,0.0,31.5937900543213,0.10906533151865,0.497386634349823,0.0,4.42033433914185,1000.0,7.43776512145996,352.0,-0.299483686685562,0.0226804614067078,31.8435859680176,5.09290552139282,0.0,0.454545468091965,19.0476188659668,10.9513111114502,0.0387847423553467,30.926685333252,0.0,122.209999084473,1101.06994628906,2.75942301750183,1.36540818214417,0.96186500787735,1.68989014625549,9.90397834777832,0.78269076347351
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,10.1044483184814,0.207299575209618,9.91735553741455,0.577868759632111,6.16390228271484,1.0,0.696923434734344,0.267751753330231,0.225805878639221,0.0,0.142307013273239,0.333333343267441,1.0,0.0,2.78729295730591,0.0,0.696923434734344,0.471404522657394,0.0,0.0,0.573192954063416,0.433716803789139,447.406524658203,1.27966940402985,0.807677507400513,0.0,-0.189228624105453,0.0,15.3234071731567,406.681976318359,0.574053943157196,8.95394420623779,0.0,-0.18301248550415,13.6604595184326,5.03823041915894,0.384779691696167,0.0,0.0,15.3246440887451,0.262769639492035,0.349240839481354,0.0,3.4214403629303,324.0,3.56403374671936,182.0,-0.0901397466659546,0.0,13.5452136993408,0.333333343267441,0.0,0.5,13.0,3.01468515396118,0.0,11.3283681869507,0.0,38.689998626709,1000.03002929688,1.61673283576965,1.94416129589081,0.743377089500427,0.847333788871765,8.59171581268311,0.260428100824356
-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%29,37.0703392028809,6.98407697677612,11.2753019332886,4.05721950531006,23.2954025268555,0.583333313465118,6.00155115127563,7.70030403137207,2.88252711296082,0.0,1.51149070262909,1.42467141151428,6.0,3.47503423690796,17.3066139221191,1.11297833919525,10.4166202545166,5.69205045700073,0.246399641036987,0.515291273593903,19.2524585723877,1.57714867591858,6115.05078125,9.16255855560303,24.3240127563477,0.922935426235199,-0.595368981361389,2.0,60.4280853271484,6469.96630859375,7.75274085998535,29.2009086608887,0.116153903305531,-0.0931890979409218,59.1438407897949,17.0175914764404,4.48212814331055,0.216755107045174,0.0,91.0571899414062,-0.405393540859222,2.96679353713989,0.260422736406326,14.4987983703613,9479.0,20.6013145446777,1539.0,0.444290906190872,0.337295293807983,99.3896560668945,10.5487842559814,0.0,0.368421047925949,42.7376289367676,26.9369201660156,0.368632912635803,117.581680297852,0.0,,8786.1396484375,9.67719078063965,9.04870414733887,0.797035396099091,7.09108352661133,17.6399993896484,4.62308788299561
-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%2C1-9H3,25.4658908843994,4.37460660934448,9.43638515472412,3.8485734462738,15.9310474395752,0.90909093618393,3.30622220039368,5.23498916625977,2.95050573348999,0.0,1.50791144371033,0.200000002980232,0.0,0.0,10.9834671020508,0.480936348438263,5.73563528060913,0.534522473812103,0.0,0.0959625989198685,8.45338439941406,0.380819082260132,3893.51318359375,6.65273094177246,12.3072719573975,0.358312129974365,-0.197958528995514,1.0,36.3234062194824,3534.02685546875,5.04190731048584,23.7349700927734,0.0,0.0370870716869831,36.6604614257812,13.931923866272,2.93324780464172,0.0411405190825462,0.0,52.763298034668,-0.0235387235879898,2.27511954307556,0.102062076330185,12.0156393051147,4371.0,13.1348848342896,1118.0,-0.0683582946658134,0.1397545337677,55.3209190368652,9.34417724609375,0.0,0.476190477609634,30.225305557251,17.738374710083,0.201282918453217,52.988826751709,0.0,,6447.02978515625,8.08390712738037,14.5930967330933,0.962579905986786,5.55687665939331,14.0741357803345,3.52833533287048
-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%2C1-4H3,13.7591485977173,3.47556567192078,4.56599283218384,1.57692515850067,8.41483306884766,0.800000011920929,1.83601915836334,2.82057118415833,1.187131524086,1.0,0.712540686130524,1.5,0.0,0.0,5.3864049911499,0.232307806611061,3.13563370704651,0.0,0.096225045621395,0.219821989536285,5.30066108703613,0.615638494491577,1395.36010742188,2.50629878044128,5.20717239379883,0.308012455701828,-0.57784241437912,0.0,40.8942909240723,1302.24670410156,1.75903356075287,13.5185022354126,0.0372678004205227,0.52204954624176,35.3296318054199,8.92898559570312,1.14079391956329,0.0789888054132462,0.5,47.9356880187988,-0.417665988206863,1.45091605186462,0.111803397536278,7.27747678756714,630.0,0.25,250.0,0.249384582042694,0.113878808915615,45.9042587280273,1.31037068367004,1.0,0.444444447755814,16.0555553436279,1.08738040924072,0.116793312132359,47.194896697998,0.0,,1215.08996582031,5.00952100753784,3.10068774223328,0.767191469669342,3.93330073356628,6.96320009231567,2.24634003639221
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,7.84493494033813,0.624801576137543,1.20982992649078,0.586029410362244,5.2876935005188,0.666666686534882,0.743570029735565,0.562811374664307,0.228284925222397,0.0,0.108071573078632,0.0,0.0,0.25,4.08023166656494,0.248005643486977,1.8843150138855,1.0,0.078567422926426,0.351579278707504,3.18820071220398,0.382737040519714,642.815307617188,2.50978708267212,3.99656224250793,0.514865815639496,-0.252007007598877,2.0,13.3234071731567,315.547729492188,1.24911320209503,5.53414583206177,0.0255155190825462,0.191299796104431,13.3283681869507,3.1438467502594,0.765811145305634,0.0780738964676857,0.0,19.8773059844971,-0.194822862744331,0.227670907974243,0.0,2.22256088256836,137.0,3.96540641784668,96.0,0.0642627403140068,0.0816021412611008,17.6567363739014,4.24264049530029,0.0,0.400000005960464,7.63888883590698,6.87156677246094,0.0448895953595638,11.7670211791992,0.0,,146.029998779297,1.5522872209549,0.0,0.642441630363464,1.03326463699341,2.80276823043823,0.488132447004318
-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%29,11.5436058044434,1.20024490356445,3.49519896507263,1.02991676330566,7.64786720275879,1.0,1.18384337425232,1.1396152973175,0.569130718708038,0.0,0.248787298798561,0.0,0.0,0.0,5.20134401321411,0.117851130664349,2.01881408691406,0.0,0.0,0.151374712586403,3.29462933540344,0.352271318435669,1500.234375,3.09911632537842,3.93014931678772,0.326454192399979,-0.323868244886398,0.0,40.5782127380371,1157.67102050781,1.99278771877289,10.3129959106445,0.0,0.332010716199875,24.1846942901611,5.80551862716675,1.12504601478577,0.0486111119389534,2.67269611358643,38.804874420166,-0.30659219622612,0.611441671848297,0.0,4.37234592437744,449.0,3.96540641784668,217.0,0.130845993757248,0.100482150912285,36.648365020752,3.72966551780701,0.0,0.5,12.4567470550537,5.8085036277771,0.0422577112913132,39.5762329101562,0.0,,436.070007324219,2.69405269622803,0.0,0.799548923969269,1.92209410667419,5.55765581130981,0.887323915958405
-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%2C1-3H3,14.7507123947144,1.96670854091644,4.4963264465332,1.42522156238556,9.3760290145874,0.800000011920929,2.32824087142944,2.29895520210266,0.809523463249207,0.0,0.42760244011879,0.0,1.0,0.0,6.75450992584229,0.636082768440247,3.81979632377625,0.0,0.144337564706802,0.16666667163372,4.62952470779419,0.260076344013214,2070.63891601562,3.61370658874512,6.47435474395752,0.249296993017197,-0.143491640686989,0.0,29.5671863555908,1962.33654785156,2.35476040840149,12.9066362380981,0.0559016987681389,-0.0145787950605154,24.4747428894043,7.12531471252441,1.45804238319397,0.0557286292314529,0.5,36.1185607910156,0.0407898910343647,1.86937499046326,0.288675129413605,6.49678754806519,802.0,6.50133085250854,305.0,-0.0060630259104073,0.0798094049096107,33.6162338256836,2.10257887840271,0.0,0.444444447755814,16.3718814849854,10.6328945159912,0.236668154597282,30.6650543212891,0.0,,1469.05004882812,3.51350402832031,3.04879641532898,0.801192045211792,2.16137981414795,6.84000015258789,1.84209561347961
-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%29,10.7151784896851,1.09240770339966,3.27272725105286,0.765044212341309,6.54091262817383,0.75,1.1721693277359,1.30468988418579,0.35068091750145,0.0,0.106692261993885,0.0,1.0,0.0,4.52245235443115,0.232307806611061,2.35258316993713,0.5,0.0,0.0555555559694767,3.14557766914368,0.281643688678741,1050.65808105469,2.29663586616516,4.39773416519165,0.205950379371643,-0.262195020914078,0.0,15.9089260101318,751.185119628906,1.4146283864975,8.95737648010254,0.0,0.203986078500748,15.3286466598511,4.45737600326538,0.544369041919708,0.020833333954215,0.0,21.5455856323242,-0.0866204723715782,0.5357546210289,0.0,3.31319856643677,304.0,0.5,155.0,-0.00804044865071774,0.0710051730275154,21.1587371826172,4.61053943634033,0.0,0.428571432828903,12.0714282989502,5.33041000366211,0.101631566882133,16.9928302764893,0.0,41.8199996948242,659.030029296875,2.15657901763916,6.95548009872437,0.906492054462433,1.25079143047333,5.18559551239014,0.984261572360992
-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%2C1-7H2,56.0565032958984,7.96494054794312,12.5641832351685,7.46919345855713,36.6546745300293,0.117647059261799,5.98021411895752,10.0727758407593,4.62167501449585,0.0,2.75379633903503,11.4561491012573,21.0,0.0,31.9098567962646,2.47761464118958,17.8112144470215,33.3705062866211,0.0,0.317526459693909,27.6503467559814,4.49943447113037,10193.802734375,21.2211990356445,42.6675338745117,1.30862820148468,-1.47924387454987,0.0,104.106414794922,10010.5234375,16.508861541748,40.2639694213867,0.0,-1.87640750408173,100.272506713867,24.6191139221191,11.7276172637939,0.183323979377747,0.0,156.992370605469,1.39015066623688,2.81736421585083,0.0,19.6516780853271,28693.0,1.86484706401825,3031.0,-0.684508621692657,0.44328299164772,216.774139404297,0.0,0.0,0.105263158679008,63.0317459106445,29.8725090026855,0.556731581687927,210.580856323242,0.0,,17864.349609375,14.7833919525146,0.0,0.944288730621338,10.4157218933105,26.9274368286133,6.01613283157349
-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%2C1-2H3,21.5098609924316,2.17175650596619,7.25925922393799,2.07508087158203,14.4735651016235,1.0,1.87707018852234,2.24169683456421,1.06729102134705,0.0,0.698325932025909,0.200000002980232,0.0,0.0,10.1120710372925,0.328567415475845,3.93352317810059,0.534522473812103,0.0,0.268728733062744,6.58551979064941,0.534061372280121,3051.01879882812,6.44185304641724,8.28720951080322,0.310652732849121,-0.245716109871864,1.0,40.3961486816406,2863.61865234375,3.89177227020264,17.54345703125,0.0,-0.0447267293930054,35.7783813476562,10.0389051437378,3.02065110206604,0.087630569934845,0.0,50.5008659362793,0.105105876922607,1.041219830513,0.0,7.64330530166626,2659.0,17.0665702819824,768.0,-0.152193948626518,0.088006854057312,53.2761383056641,9.47431087493896,0.0,0.5,24.638671875,26.4306735992432,0.144641861319542,52.4316711425781,0.0,59.3199996948242,2046.05004882812,4.89270734786987,4.50565052032471,0.860361397266388,3.31338143348694,12.2963762283325,1.71170926094055
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,5.91421365737915,0.242444276809692,6.0,0.0,3.06066012382507,1.0,1.56066012382507,0.0310684889554977,0.0,1.0,0.0,0.0,2.0,1.5,1.0,0.0,0.75,0.0,0.0,0.0,1.0,0.31146028637886,78.4991912841797,0.0,0.25,0.0,-0.142596647143364,1.0,22.6865749359131,42.5492057800293,0.0,4.52193832397461,0.0,0.0410176515579224,16.836332321167,2.65066123008728,0.0,0.0,0.0,14.8502597808838,-0.136529713869095,0.323007196187973,0.0387492142617702,1.90004992485046,46.0,1.0,38.0,0.0823785588145256,0.0,11.6083335876465,0.0,0.0,0.5,7.0,0.0,0.0,11.7959566116333,0.0,67.3399963378906,102.050003051758,0.817658960819244,0.0,0.6044961810112,0.495680689811707,2.34375,0.189651370048523
-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%2C1-3H3,13.4328746795654,5.33788919448853,5.68047332763672,4.08583784103394,8.63147068023682,0.833333313465118,1.33502495288849,5.1699104309082,1.85509049892426,1.0,1.38113188743591,0.5,0.0,0.0,5.31258821487427,0.0,2.23138046264648,0.0,0.0,0.0833333358168602,3.50030946731567,0.288092643022537,1769.24841308594,2.94942378997803,3.84435725212097,0.117851130664349,-0.224306300282478,0.0,43.5826110839844,1576.5751953125,1.71968936920166,14.2630929946899,0.0,0.170600742101669,40.3139381408691,11.3133029937744,1.14501130580902,0.0277777779847383,0.0,50.8699684143066,-0.111669637262821,2.46305584907532,0.335410207509995,10.6986331939697,666.0,5.62605857849121,293.0,-0.0166504085063934,0.0453609228134155,44.6661911010742,0.333333343267441,1.0,0.454545468091965,16.0555553436279,5.48213529586792,0.0,42.0873527526855,2.0,110.959999084473,1063.06005859375,8.20161628723145,1.13695240020752,0.682746767997742,6.32731533050537,8.22684288024902,3.61812400817871
-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%29,8.19867038726807,0.137022063136101,9.14285755157471,0.181055873632431,4.41650199890137,1.0,1.96890842914581,0.0764297321438789,0.0934911370277405,1.0,0.0,0.0,3.0,2.58640933036804,1.70825111865997,0.0,1.03867518901825,0.0,0.0,0.0,0.984454214572906,0.56227970123291,156.099716186523,0.510310351848602,0.585025012493134,0.0,-0.267307162284851,2.0,19.8827476501465,121.159225463867,0.61237245798111,5.24350690841675,0.0,-0.163007602095604,18.8811492919922,2.83726859092712,0.0,0.0,0.0,18.9319267272949,0.321017652750015,0.387556940317154,0.0387492142617702,2.0553297996521,139.0,0.5,87.0,-0.0554516762495041,0.0,11.3461694717407,0.0,0.0,0.5,10.0,1.15470051765442,0.0,9.23929977416992,0.0,116.669998168945,199.070007324219,0.753125965595245,0.0,0.856267929077148,0.4094018638134,4.0,0.166378632187843
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,9.35337162017822,1.55267477035522,2.49307489395142,0.644570469856262,5.40970230102539,0.666666686534882,2.00825381278992,1.56887185573578,0.211075142025948,0.0,0.105498775839806,0.0,2.0,0.200000002980232,3.57036972045898,0.436886727809906,2.55712699890137,0.0,0.0,0.0680413842201233,3.83925700187683,0.108915656805038,893.610046386719,2.07811546325684,5.20578670501709,0.170103460550308,-0.0361627265810966,0.0,13.5489377975464,614.150024414062,0.709433674812317,7.62647819519043,0.0,-0.00136778992600739,12.6641836166382,3.93524742126465,0.382482409477234,0.0240562614053488,0.0,19.3283672332764,0.0017636037664488,1.46125411987305,0.25,3.95145201683044,183.0,1.65096366405487,98.0,-0.0529336780309677,0.0335447043180466,17.6604595184326,1.65096366405487,0.0,0.400000005960464,10.0833330154419,5.85380077362061,0.23514024913311,14.9925518035889,0.0,40.4599990844727,544.02001953125,1.78814971446991,3.12012577056885,0.740953803062439,1.12474882602692,3.3950617313385,1.32165634632111
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,8.43072128295898,0.44450169801712,2.21453285217285,0.427555739879608,5.10906076431274,0.666666686534882,0.993793487548828,0.444592177867889,0.120613142848015,0.0,0.0325636155903339,0.0,0.0,0.5,3.37654876708984,0.232307806611061,1.85140001773834,0.0,0.0,0.0680413842201233,2.5294976234436,0.0961242616176605,587.988159179688,1.89818668365479,3.35758996009827,0.175366476178169,0.00465727504342794,2.0,13.6289024353027,319.478485107422,0.653482377529144,5.65046167373657,0.0,-0.0179443098604679,12.6054878234863,2.90413928031921,0.307529658079147,0.0240562614053488,0.0,17.4357643127441,-0.0474402830004692,0.281375914812088,0.0,2.07536292076111,148.0,1.65096366405487,89.0,-0.0189049802720547,0.0385360643267632,16.6854667663574,1.65096366405487,0.0,0.400000005960464,9.09090900421143,5.85380077362061,0.0322748608887196,13.2938442230225,0.0,86.1800003051758,214.050003051758,1.25118947029114,0.0,0.523704528808594,0.718813240528107,3.59999990463257,0.43682649731636
-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,13.1733617782593,1.31172931194305,3.99583768844604,1.48363316059113,8.47116374969482,0.833333313465118,1.97628879547119,1.46287882328033,0.844115853309631,0.0,0.369522958993912,0.0,0.0,0.5,6.07122993469238,0.348461717367172,3.22751998901367,1.0,0.0,0.16666667163372,4.29651832580566,0.29605770111084,1904.14294433594,3.60697960853577,5.41310501098633,0.267258912324905,-0.182741895318031,2.0,41.8766670227051,1502.93249511719,2.21104073524475,10.9784440994263,0.0,0.0960194766521454,32.5745506286621,6.47629547119141,1.22949576377869,0.0555555559694767,0.0,43.8001708984375,-0.0200872048735619,0.8663010597229,0.0294996798038483,5.18718290328979,638.0,7.8177809715271,310.0,-0.0446663424372673,0.0984206944704056,42.8070106506348,1.32180213928223,0.0,0.454545468091965,14.4099721908569,11.1876850128174,0.0722591653466225,32.5658416748047,0.0,51.75,423.059997558594,3.33471846580505,0.0,0.431838810443878,2.04089665412903,5.96982145309448,1.26994800567627
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,12.7279224395752,0.0,14.222222328186,0.666666686534882,9.0,999.0009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0,0.0,0.0,0.0,0.375,0.0,0.0,350.817596435547,2.25,0.0,0.0,0.0,0.0,115.686866760254,0.0,0.0,10.3923044204712,0.0,0.0,18.0,6.0,0.0,0.111111111938953,0.0,18.0,0.0,0.0,0.0,3.46410155296326,125999996928.0,0.0,1640261632.0,0.0,0.0,9.0,0.0,0.0,0.999000012874603,19.0,0.0,0.0,0.0,0.0,0.0,1258.01000976562,2.0,0.0,,1.15470051765442,16.0555553436279,0.0
-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%2C1-4H3,14.3804693222046,4.40237998962402,2.60302448272705,2.85960912704468,9.45174312591553,1.0,2.24775695800781,5.40420722961426,1.70617842674255,0.0,0.676883399486542,0.333333343267441,0.0,0.0,7.98821353912354,0.827156782150269,5.3557710647583,0.0,0.160557135939598,0.654243350028992,7.63768339157104,0.332660377025604,2071.79272460938,5.05755996704102,10.0710296630859,1.39050257205963,-0.140425428748131,0.0,21.5489387512207,1477.51232910156,3.20818495750427,13.1090250015259,0.0926977023482323,-0.1067750826478,23.3283672332764,7.8144884109497,1.68083155155182,0.366508632898331,0.0,36.988826751709,0.132175609469414,1.58112061023712,0.142258897423744,7.06445741653442,819.0,7.78182458877563,345.0,-0.0631379187107086,0.747251510620117,34.0991134643555,1.77103018760681,0.0,0.5,14.9173555374146,10.0454368591309,0.486932307481766,23.9925518035889,0.0,,1924.02001953125,5.44647932052612,4.39169979095459,0.71450537443161,3.76619219779968,5.32525968551636,3.44332981109619
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,9.723614692688,2.04103374481201,5.32544374465942,1.28772461414337,5.44726467132568,0.75,1.13807117938995,1.99655795097351,0.840137720108032,0.0,0.224719107151031,0.0,0.0,0.0,3.35349273681641,0.471404522657394,2.41421365737915,0.0,0.0,0.0,1.19245004653931,0.177577093243599,1346.36462402344,0.799572467803955,1.2142448425293,0.0,-0.155359894037247,0.0,37.2309875488281,912.896911621094,0.607122421264648,10.4639129638672,0.0,0.0841490626335144,24.8040046691895,5.64440631866455,0.222222223877907,0.0,0.0,38.0489349365234,0.00510031124576926,1.02779829502106,0.0,5.23244476318359,226.0,0.0,122.0,-0.070487879216671,0.0,42.8407173156738,0.333333343267441,2.0,0.428571432828903,12.0,0.0,0.580584764480591,18.3510818481445,2.0,121.26000213623,397.059997558594,4.20304012298584,2.52982211112976,0.674064695835114,1.94427692890167,5.61224508285522,2.79835605621338
-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%29,12.2925291061401,1.8691246509552,3.76923084259033,0.696482062339783,7.4515962600708,0.800000011920929,1.40864825248718,1.56872057914734,0.450664043426514,0.0,0.169980317354202,0.0,1.0,0.0,4.92679405212402,0.268245965242386,2.61187124252319,0.5,0.0,0.0555555559694767,4.71788215637207,0.361986547708511,1395.05151367188,2.198317527771,4.89630651473999,0.182469829916954,-0.314765930175781,0.0,18.268913269043,1136.58337402344,1.79931449890137,10.4045896530151,0.0,0.221973538398743,17.8272018432617,5.07540988922119,0.863933205604553,0.020833333954215,0.0,24.8779563903809,-0.104654677212238,0.677049815654755,0.0,3.90834641456604,450.0,0.5,214.0,-0.0337714366614819,0.0594887882471085,25.4913864135742,4.38093566894531,0.0,0.444444447755814,14.0625,5.60977554321289,0.120451420545578,24.1590156555176,0.0,45.060001373291,916.039978027344,2.31221318244934,7.68199014663696,0.956204056739807,1.83155691623688,6.07438039779663,1.09283721446991
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,10.0080718994141,0.561210513114929,2.72108840942383,0.466823786497116,6.01974439620972,0.75,1.20511829853058,0.494060397148132,0.211075484752655,0.0,0.0781631097197533,0.0,1.0,1.30139529705048,4.07534074783325,0.398974478244781,2.486496925354,0.0,0.0,0.0680413842201233,3.18600940704346,0.273471415042877,761.833862304688,1.92928433418274,3.51411080360413,0.146608799695969,-0.0995837524533272,3.0,16.8178520202637,480.485900878906,1.22185516357422,6.42857313156128,0.0,0.0233176965266466,15.1034860610962,3.29319500923157,0.868330419063568,0.0240562614053488,0.0,21.5420475006104,-0.0592423751950264,0.312949061393738,0.0,2.33381581306458,246.0,1.65096366405487,135.0,0.036413986235857,0.0366753078997135,21.4876613616943,3.14734530448914,0.0,0.428571432828903,11.0769233703613,6.83080291748047,0.0496550165116787,18.4560260772705,0.0,97.4599990844727,205.059997558594,1.4763765335083,0.0,0.736303150653839,0.858450591564178,4.48148155212402,0.551549732685089
-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%2C9H2,13.6649255752563,1.72813856601715,4.5,1.52466058731079,9.20270824432373,0.800000011920929,1.03125095367432,1.8248518705368,1.00441408157349,0.0,0.518423974514008,0.0,0.0,0.0,6.14264965057373,0.164266422390938,2.16528463363647,0.0,0.144337564706802,0.170103460550308,3.51384210586548,0.386661142110825,1833.34228515625,3.3944194316864,4.36996507644653,0.234292045235634,-0.240159466862679,0.0,35.9199523925781,1696.07177734375,2.46581244468689,12.2526407241821,0.079056940972805,0.0162620153278112,25.3985843658447,7.06551456451416,1.52085471153259,0.0799579620361328,0.0,35.6617698669434,0.082661084830761,0.677426218986511,0.0,5.35523653030396,721.0,9.37767028808594,280.0,-0.103683397173882,0.100718222558498,35.6408004760742,3.14734530448914,0.0,0.444444447755814,15.3900003433228,11.8114175796509,0.0786107331514359,42.4930610656738,0.0,,1102.05004882812,3.65130186080933,0.718608200550079,0.765146315097809,2.66158413887024,7.69526624679565,1.22619640827179
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.70710682868958,0.0,0.0,0.0,1.41421353816986,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785,0.0,0.0,0.0,0.0,-0.0112892696633935,0.0,10.7127532958984,0.0,0.0,2.41835045814514,0.0,-0.00265132472850382,3.95173740386963,1.06290197372437,0.0,0.0,0.0,2.95173740386963,0.0,0.0,0.0,0.462910056114197,4.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.5,3.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.720241606235504,0.0,2.0,0.0
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,9.25914859771729,0.79638934135437,1.91999995708466,0.900191307067871,6.2876935005188,1.0,0.772165536880493,0.87075275182724,0.399133712053299,0.0,0.210860431194305,0.0,0.0,0.5,4.48649168014526,0.259679704904556,1.88458144664764,0.0,0.0,0.151374712586403,3.02254009246826,0.0570435300469398,1024.65747070312,3.07484126091003,4.2090048789978,0.24254684150219,0.000557311635930091,2.0,14.9089260101318,652.684997558594,1.70910620689392,6.80516195297241,0.0,-0.0162229556590319,15.2731170654297,3.91012239456177,1.1527236700058,0.0518340393900871,0.0,20.7710227966309,-0.0115078771486878,0.257319629192352,0.0,2.75538396835327,226.0,8.73702907562256,130.0,-0.00129119679331779,0.068462461233139,20.8269233703613,2.38110160827637,0.0,0.5,9.55102062225342,10.127366065979,0.0534484498202801,17.4911079406738,0.0,34.1399993896484,285.029998779297,1.96331775188446,0.0,0.87869268655777,1.3675183057785,4.02216053009033,0.584611296653748
-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%29,10.5102252960205,0.503469109535217,3.81096410751343,0.644287526607513,7.34333658218384,0.800000011920929,0.696923434734344,0.357917159795761,0.269269406795502,0.0,0.149924233555794,0.0,1.0,0.0,4.67089414596558,0.0,1.14638590812683,0.0,0.144337564706802,0.20412415266037,1.91570425033569,0.257276147603989,915.996765136719,2.43085741996765,1.96180355548859,0.131094351410866,-0.151150017976761,0.0,23.3421745300293,806.70068359375,1.33397555351257,8.47770118713379,0.0707106813788414,0.0412155240774155,21.3062553405762,4.9884729385376,0.893950521945953,0.067430354654789,2.16745042800903,28.3607444763184,0.0456386096775532,0.301312297582626,0.0,3.46341633796692,411.0,5.69588470458984,228.0,-0.164017975330353,0.032022051513195,18.7186870574951,1.19055080413818,0.0,0.444444447755814,11.484375,5.75657844543457,0.0,20.6632518768311,0.0,,415.059997558594,2.16759896278381,0.0,0.912320673465729,1.3986439704895,5.91499996185303,0.419836312532425
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,9.46410179138184,3.65978360176086,1.5625,1.00110292434692,5.46410179138184,0.25,1.15470051765442,4.78164720535278,0.45367643237114,0.0,0.120535716414452,0.0,0.0,0.0,4.97606754302979,0.666666686534882,3.64273452758789,0.0,0.0,0.0370370373129845,4.97606754302979,0.189304560422897,1744.31628417969,1.65868926048279,7.01965713500977,0.222222223877907,-3.46944695195361e-18,0.0,58.2765197753906,845.620544433594,0.829344630241394,9.80336093902588,0.0,-0.0946522802114487,23.7104244232178,4.90168046951294,0.222222223877907,0.015625,0.0,41.4208488464355,-0.0473261401057243,0.85042005777359,0.0,4.15168046951294,174.0,0.0,102.0,3.46944695195361e-18,0.106302507221699,90.6973724365234,9.1254653930664,0.0,0.200000002980232,10.0833330154419,0.0,0.482142865657806,69.986946105957,0.0,0.0,12.0600004196167,4.0044116973877,0.0,0.375978887081146,2.00220584869385,3.3950617313385,2.77899146080017
-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%29,23.1814346313477,1.88547956943512,8.6982250213623,1.57254135608673,14.5120763778687,1.0,3.25765705108643,1.98734414577484,0.821957111358643,0.0,0.40568420290947,0.382096260786057,1.0,1.42381393909454,9.41777324676514,0.428855359554291,4.76305818557739,1.8318430185318,0.0,0.151374712586403,8.52832508087158,1.45464694499969,2918.36889648438,5.84530067443848,10.9171991348267,0.234116762876511,-1.18726825714111,3.0,49.9971656799316,2872.54711914062,4.29439067840576,15.658763885498,0.0,0.988088190555573,47.0432205200195,8.6140718460083,2.49477934837341,0.0422115363180637,2.38110160827637,66.2425689697266,-0.931849837303162,0.827982544898987,0.0361295826733112,6.05782175064087,2872.0,3.10826730728149,704.0,0.804948806762695,0.0562153607606888,65.1478652954102,7.98217487335205,0.0,0.5,27.24609375,9.16432857513428,0.120112083852291,78.1131744384766,0.0,154.190002441406,1006.15997314453,3.87954211235046,1.32432758808136,0.777329981327057,2.63299870491028,12.4592590332031,1.39180076122284
-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%2C1-2H3,22.8111896514893,2.64596772193909,6.53333330154419,2.18721675872803,14.5350608825684,1.0,3.6721932888031,2.83434271812439,1.15254080295563,0.0,0.59084278345108,0.200000002980232,0.0,0.0,10.7517795562744,0.977823317050934,6.26239585876465,0.534522473812103,0.496193736791611,1.08287715911865,7.57810211181641,0.813556492328644,2722.4501953125,6.24100828170776,9.41362380981445,1.33655846118927,-0.402275860309601,1.0,45.9022827148438,2581.1298828125,4.09077978134155,17.4452991485596,0.407229274511337,-0.0640037804841995,38.523738861084,9.79046726226807,2.86434149742126,0.549978196620941,0.0,59.7523536682129,0.162132665514946,1.72739160060883,0.180165395140648,8.17801570892334,2982.0,12.9015808105469,802.0,-0.106892615556717,0.551956474781036,64.0767974853516,7.59643507003784,0.0,0.5,25.6198348999023,18.8104515075684,0.283230572938919,53.4645805358887,0.0,59.3199996948242,1774.07995605469,5.42592525482178,3.7276782989502,0.769842267036438,3.28058481216431,10.5081214904785,2.65281128883362
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,5.98312759399414,0.344206035137177,1.79999995231628,0.59917026758194,3.78769373893738,0.666666686534882,0.577350258827209,0.499412149190903,0.125988155603409,0.0,0.0,0.0,0.0,0.0,2.30453038215637,0.0,0.81649661064148,0.0,0.0,0.0833333358168602,0.760079681873322,0.0509229935705662,375.508026123047,1.30473780632019,1.13807117938995,0.16666667163372,-0.0152897946536541,0.0,23.4255065917969,101.468994140625,0.333333343267441,5.57718801498413,0.0,-0.00233003846369684,11.9034748077393,2.95526051521301,0.0,0.0277777779847383,0.0,17.8069496154785,-0.00136178592219949,0.377964466810226,0.0,2.30930733680725,62.0,3.30192732810974,58.0,-0.0231314580887556,0.0629940778017044,14.8069496154785,0.333333343267441,0.0,0.400000005960464,6.125,5.65685415267944,0.0,5.90347480773926,0.0,0.0,88.0199966430664,1.30749583244324,0.0,0.553946316242218,0.681525647640228,2.51999998092651,0.436435788869858
-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%29,11.5854215621948,1.24924266338348,3.5,1.00280737876892,6.9135913848877,1.0,1.44280898571014,1.73380899429321,0.445324182510376,0.0,0.17229925096035,0.0,1.0,0.5,5.00685262680054,0.520220041275024,3.19981026649475,0.666666686534882,0.0,0.0555555559694767,2.98479056358337,0.447163045406342,1304.79309082031,2.52105569839478,4.72616195678711,0.205950379371643,-0.157512053847313,1.0,40.4616661071777,897.978942871094,1.43489241600037,9.89744091033936,0.0,-0.194338232278824,22.1835803985596,5.08912324905396,0.699505209922791,0.020833333954215,0.0,35.4774436950684,0.164240017533302,0.720471560955048,0.0,4.01665639877319,374.0,0.333333343267441,181.0,-0.00204457435756922,0.0793735086917877,46.2324714660645,5.79836463928223,0.0,0.5,13.0666666030884,6.03235626220703,0.167235270142555,34.4479637145996,0.0,46.5299987792969,274.059997558594,2.64384078979492,2.00414514541626,0.91010445356369,1.41685914993286,5.36507940292358,1.36522090435028
-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%2C1-2H3,18.5182971954346,1.22557258605957,5.99728393554688,1.60073208808899,12.5460453033447,0.888888895511627,1.7057853937149,1.36988759040833,0.746604859828949,0.0,0.442419350147247,0.608220219612122,0.0,0.0,9.03736305236816,0.25,3.5709273815155,0.825481832027435,0.0,0.219416096806526,4.87999296188354,0.740772068500519,2235.75927734375,5.91156578063965,6.86026287078857,0.426455110311508,-0.395265847444534,1.0,37.5306053161621,1836.17663574219,3.66904950141907,15.0645732879639,0.0,-0.152308851480484,32.9411239624023,8.46217250823975,2.8011519908905,0.0662677958607674,0.333333343267441,47.5494422912598,0.277015149593353,0.672832727432251,0.0,5.86330652236938,2011.0,7.44107437133789,710.0,-0.149510130286217,0.094033494591713,47.8535308837891,5.95735359191895,0.0,0.470588237047195,20.7270412445068,17.6330165863037,0.0363085232675076,39.8816719055176,0.0,,1375.06994628906,3.6948127746582,2.48815250396729,0.74639230966568,2.40124607086182,9.97229957580566,1.03859579563141
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,5.11288404464722,0.25,1.5,0.779039084911346,3.3938467502594,0.333333343267441,0.288675129413605,0.235702261328697,0.117851130664349,0.0,0.0,0.0,0.0,0.0,1.89384686946869,0.0,0.40824830532074,0.0,0.0,0.102062076330185,0.433012694120407,0.0269772820174694,222.997207641602,0.901047587394714,0.40824830532074,0.102062076330185,-0.00865923427045345,0.0,7.35998821258545,36.6865196228027,0.20412415266037,4.69023466110229,0.0,-0.00447217142209411,7.16618537902832,3.14982986450195,0.0,0.102062076330185,0.0,8.33237075805664,-0.000343292398611084,0.16666667163372,0.0,2.39809012413025,42.0,6.08364343643188,45.0,-1.39431194838835e-05,0.0589255653321743,5.33237028121948,0.0,0.0,0.25,5.14285707473755,3.04182171821594,0.0,1.16618525981903,0.0,26.0200004577637,358.010009765625,1.64982986450195,0.0,0.322519570589066,1.13416683673859,2.34375,0.235702261328697
-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%29,10.7675848007202,0.623062372207642,4.3878116607666,0.623534619808197,6.38282871246338,1.0,2.25170421600342,0.652079582214355,0.313660830259323,0.0,0.0884123668074608,0.0,1.0,1.5,3.87427687644958,0.117851130664349,2.110426902771,1.5,0.0,0.0680413842201233,2.52277731895447,0.298336118459702,945.917175292969,2.10221409797668,3.0443069934845,0.184195280075073,-0.236037582159042,2.0,23.9456043243408,681.85009765625,1.44199883937836,7.84846973419189,0.0,0.0752434656023979,25.1114349365234,4.43060493469238,0.472422391176224,0.0240562614053488,0.0,27.7571105957031,0.0536388121545315,0.565622448921204,0.0263853166252375,3.26190948486328,323.0,1.65096366405487,170.0,-0.0475464202463627,0.0499732792377472,20.8252925872803,1.65096366405487,0.0,0.5,12.0714282989502,5.85380077362061,0.0416666679084301,17.8306789398193,0.0,110.029998779297,394.070007324219,1.67259275913239,1.65096366405487,0.878637135028839,1.00856387615204,4.67999982833862,0.610434114933014
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,10.5520420074463,0.528737425804138,3.27272725105286,0.57672393321991,6.68507051467896,0.800000011920929,0.804737865924835,0.459544599056244,0.270205736160278,0.0,0.146443098783493,0.142857149243355,0.0,0.142857149243355,4.71387338638306,0.235702261328697,2.17851138114929,1.06904494762421,0.0,0.0833333358168602,2.61734342575073,0.560497939586639,839.52197265625,2.01174688339233,2.65258955955505,0.096225045621395,-0.398015141487122,2.0,17.0978755950928,574.790283203125,1.30858826637268,7.9423942565918,0.0,0.200271517038345,15.9925518035889,3.9543604850769,1.00191926956177,0.0277777779847383,0.0,20.8773059844971,-0.0743746683001518,0.25,0.0,2.56051349639893,327.0,3.30192732810974,184.0,0.0291616916656494,0.0277777779847383,22.3209190368652,2.40685200691223,0.0,0.444444447755814,12.0714282989502,8.59655952453613,0.0277777779847383,16.6567363739014,0.0,52.5999984741211,394.040008544922,1.72709548473358,2.00788974761963,0.765966534614563,0.978095650672913,5.77777767181396,0.50809121131897
-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%29,21.27565574646,1.75102126598358,7.038733959198,1.58153247833252,12.7756938934326,0.857142865657806,4.51871728897095,1.94033169746399,0.81821471452713,0.0,0.467776983976364,0.0,1.0,2.19557762145996,8.79303169250488,0.838727176189423,5.68117904663086,0.812599003314972,0.0,0.136082768440247,8.07079792022705,0.753110826015472,2691.50561523438,5.58405637741089,10.8452682495117,0.276854544878006,-0.371339350938797,4.0,51.7134284973145,2528.32861328125,3.66032886505127,14.9818801879883,0.0,0.121464982628822,44.0287208557129,8.51706409454346,2.74849605560303,0.0481125228106976,0.0,62.6876525878906,-0.0368135124444962,1.25786304473877,0.0781292915344238,6.66270399093628,2154.0,4.52188587188721,588.0,-0.245803594589233,0.0817336365580559,62.3683853149414,6.48384094238281,0.0,0.461538463830948,24.2711067199707,14.4383792877197,0.118116065859795,63.2957305908203,0.0,118.480003356934,765.130004882812,3.72386336326599,1.16361248493195,0.777465999126434,2.46102857589722,9.42768573760986,1.48486232757568
-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%2C1-3H3,19.8217792510986,2.1013240814209,7.33506965637207,1.84432637691498,13.564811706543,1.0,2.01131105422974,1.89715969562531,1.02273321151733,0.0,0.603829324245453,0.400594353675842,0.0,0.0,9.36515808105469,0.348461717367172,3.74524021148682,0.0,0.0,0.268728733062744,5.30019283294678,0.433087289333344,2489.35864257812,5.6310772895813,5.92872953414917,0.290612131357193,-0.223544538021088,0.0,30.3234062194824,2123.67895507812,3.70964646339417,16.8516178131104,0.0,-0.0238341130316257,31.9925518035889,9.69602966308594,2.59251117706299,0.087630569934845,0.0,42.988826751709,0.0377779640257359,1.36241543292999,0.176776692271233,7.39659214019775,2492.0,21.7277736663818,814.0,-0.0549494549632072,0.0693057775497437,42.6530113220215,1.9222846031189,0.0,0.5,22.6800003051758,18.0246696472168,0.201184466481209,36.6567344665527,0.0,27.6900005340576,2608.03002929688,4.55578422546387,2.53436899185181,0.967467606067657,2.99976396560669,11.4075002670288,1.82908844947815
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,9.30096530914307,1.09986865520477,2.25,0.591205477714539,5.51974439620972,0.5,1.16385459899902,1.14176058769226,0.284130305051804,0.0,0.0723724663257599,0.0,0.0,0.5,4.08701467514038,0.438832193613052,2.66998910903931,0.0,0.0,0.0555555559694767,2.97765898704529,0.135993793606758,904.378234863281,1.98182582855225,4.23471641540527,0.198741674423218,0.000715754518751055,2.0,29.6944217681885,485.589569091797,1.08014357089996,7.26354789733887,0.0,-0.0212455000728369,17.3427772521973,3.66602420806885,0.420854866504669,0.020833333954215,0.0,26.910343170166,-0.033577099442482,0.511299014091492,0.0,2.89460110664368,188.0,0.5,110.0,-0.0715056657791138,0.0685906410217285,31.6846027374268,3.53277564048767,0.0,0.333333343267441,10.0833330154419,5.11154460906982,0.106913715600967,29.1615123748779,0.0,60.1599998474121,124.059997558594,1.90005350112915,0.0,0.553967356681824,1.15187275409698,3.80622839927673,0.94173264503479
-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%29,20.7338409423828,1.68742859363556,7.65052080154419,1.69896376132965,13.2735185623169,1.0,2.64660596847534,1.77934956550598,0.9185471534729,0.0,0.492772251367569,0.360562384128571,1.0,1.31037068367004,8.94894886016846,0.164266422390938,4.00450420379639,1.73205077648163,0.0,0.151374712586403,7.04836750030518,1.06620156764984,2685.04223632812,5.39859533309937,8.68505859375,0.251375645399094,-0.779549896717072,3.0,40.9889869689941,2642.88720703125,3.64358472824097,15.699312210083,0.0,0.59689736366272,41.7160797119141,8.61942958831787,2.25767683982849,0.0422115363180637,2.38110160827637,52.1403656005859,-0.703916966915131,0.840790271759033,0.0510949455201626,6.16586446762085,2240.0,4.39190816879272,633.0,0.746209442615509,0.0517708286643028,55.3205757141113,5.03232908248901,0.0,0.5,24.2711067199707,9.80857467651367,0.041490912437439,61.4680061340332,0.0,,1453.11999511719,3.97224426269531,3.53539276123047,0.91655284166336,2.69823408126831,11.4075002670288,1.22102105617523
-InChI%3D1S%2FCClN%2Fc2-1-3,2.70710682868958,0.0,0.0,0.0,1.41421353816986,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.127181217074394,0.0,0.0,0.0,0.0,-0.0706582590937614,0.0,11.0727415084839,0.0,0.0,2.08110690116882,0.0,0.00706765288487077,4.11792278289795,0.790553510189056,0.0,0.0,0.0,3.44227266311646,0.0,0.0,0.0,0.253546267747879,4.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.5,3.0,0.0,0.0,0.0,0.0,23.7900009155273,2.01999998092651,0.0,0.0,0.723318219184875,0.0,2.0,0.0
-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%2C11H2,14.6564893722534,3.15866279602051,4.26035499572754,3.46967554092407,10.2203464508057,1.0,1.25089049339294,3.89306855201721,2.2895667552948,0.0,1.40211200714111,0.0,0.0,0.0,7.41226863861084,0.136082768440247,2.58604741096497,0.0,0.144337564706802,0.268728733062744,3.69925904273987,0.326033592224121,1728.79504394531,4.62664175033569,5.05335521697998,0.321817278862,-0.179606214165688,0.0,29.5519638061523,1592.57690429688,3.11371231079102,12.1555290222168,0.0298142395913601,0.00248445593751967,29.3695545196533,8.24893474578857,2.17678999900818,0.0809346437454224,0.5,41.6260566711426,0.0118476944044232,0.98254805803299,0.0,7.12454414367676,925.0,14.3924131393433,346.0,0.0358746461570263,0.144024193286896,39.2444381713867,1.53261888027191,0.0,0.5,15.8790168762207,14.4207906723022,0.176776692271233,33.9027099609375,0.0,,1261.06005859375,5.94784021377563,0.0,0.734995484352112,4.53839540481567,7.51300716400146,2.27472257614136
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,5.81999111175537,0.174792468547821,1.79999995231628,0.335167527198792,3.9318516254425,0.666666686534882,0.20412415266037,0.119434997439384,0.0823979601264,0.0,0.0261891391128302,0.0,0.0,0.0,2.30209517478943,0.0,0.492799282073975,0.0,0.0,0.102062076330185,0.594861328601837,0.0,327.250152587891,1.10517168045044,0.492799282073975,0.0721687823534012,0.0,0.0,8.0,119.919326782227,0.348461717367172,4.67120838165283,0.0,0.0,8.0,2.60760712623596,0.144337564706802,0.0320750139653683,0.0,9.0,0.0,0.096225045621395,0.0,1.6148077249527,64.0,7.73231601715088,60.0,0.0,0.0185185186564922,7.0,0.0,0.0,0.400000005960464,6.125,3.96540641784668,0.0,3.0,0.0,0.0,200.0,1.03527474403381,0.5,0.87207019329071,0.589121699333191,3.11111116409302,0.179152488708496
-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%2C1-3H3,15.8280630111694,1.76410114765167,5.28979587554932,1.60089433193207,10.082447052002,0.800000011920929,1.10490465164185,2.22228002548218,0.910751640796661,0.0,0.45286962389946,0.0,0.0,0.200000002980232,6.61249589920044,0.252697080373764,2.78817558288574,0.63245552778244,0.0,0.0680413842201233,4.64399576187134,0.542907118797302,2320.94677734375,4.04826259613037,6.87403726577759,0.135508760809898,-0.286323249340057,2.0,31.3961486816406,2265.66381835938,2.64796280860901,13.5734367370605,0.0,-0.0641415268182755,24.7786617279053,7.7458233833313,1.52387678623199,0.0240562614053488,0.0,32.2727813720703,0.222382694482803,0.462558060884476,0.0,4.81777048110962,888.0,7.29205322265625,296.0,-0.224290192127228,0.0447789765894413,40.1422080993652,4.25141477584839,0.0,0.444444447755814,19.0476188659668,14.2187824249268,0.088229551911354,42.2249526977539,0.0,46.6100006103516,1429.05004882812,3.47140550613403,3.52267241477966,0.887234389781952,2.40588784217834,9.90397834777832,1.15230226516724
-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%29,12.9578189849854,1.13996815681458,3.99583768844604,1.7319929599762,8.723876953125,1.0,1.03025674819946,1.31128811836243,1.05641639232635,0.0,0.691300928592682,0.0,1.0,0.0,5.9191722869873,0.0833333358168602,2.09335231781006,0.5,0.096225045621395,0.272165536880493,3.1781849861145,0.420452952384949,1636.10144042969,3.6934642791748,4.05087852478027,0.415355086326599,-0.405461221933365,0.0,26.7566547393799,1359.87475585938,2.60328769683838,11.2510347366333,0.0360843911767006,0.360099762678146,24.3329582214355,6.81867361068726,1.99047183990479,0.0818603560328484,1.5,33.6354637145996,-0.304866284132004,0.453836262226105,0.0,5.03118896484375,676.0,3.76916909217834,326.0,0.23638890683651,0.114694587886333,30.5012989044189,3.74492192268372,0.0,0.5,14.4099721908569,7.94180536270142,0.020833333954215,26.6618537902832,1.0,46.3300018310547,990.059997558594,3.67008090019226,1.78201687335968,0.754496335983276,2.44198513031006,6.96320009231567,0.842056930065155
-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%29,11.4222850799561,0.889656066894531,3.81096410751343,0.699345469474792,7.04091262817383,0.800000011920929,1.14693319797516,0.936864912509918,0.341015696525574,0.0,0.161826550960541,0.0,1.0,0.0,5.02725315093994,0.333333343267441,2.66405010223389,0.333333343267441,0.0,0.0680413842201233,2.79942178726196,0.352709263563156,1122.13122558594,2.16881251335144,3.42391967773438,0.184195280075073,-0.191585466265678,0.0,32.6944198608398,770.507629394531,1.33240854740143,9.74972629547119,0.0,-0.0297609008848667,20.7858657836914,4.80439043045044,0.785817086696625,0.0240562614053488,0.0,30.4366092681885,0.108924016356468,0.53787088394165,0.0,3.50465774536133,394.0,1.65096366405487,204.0,-0.0737990215420723,0.0653127580881119,38.1765632629395,2.40685200691223,0.0,0.444444447755814,13.0666666030884,6.4474196434021,0.125400274991989,22.3388557434082,0.0,45.060001373291,415.059997558594,2.42682385444641,1.66633629798889,0.746918797492981,1.11445260047913,5.91499996185303,1.11230373382568
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,8.43072128295898,1.88056206703186,2.21453285217285,1.3444105386734,5.10906076431274,1.0,0.993793487548828,1.93211650848389,0.915320217609406,0.0,0.174703046679497,0.0,1.0,0.0,3.35415959358215,0.232307806611061,1.83847367763519,0.0,0.0,0.0680413842201233,2.72335362434387,0.0752622708678246,795.748779296875,1.46274888515472,2.77096581459045,0.175366476178169,-0.0240425206720829,0.0,11.7744693756104,469.149505615234,1.04373681545258,7.87793493270874,0.0,-0.0120851658284664,11.3320922851562,4.78990936279297,0.196418553590775,0.0680413842201233,0.0,15.6641836166382,-0.00141777843236923,0.863500475883484,0.0,4.39344358444214,150.0,1.65096366405487,95.0,-8.63958412082866e-05,0.137754127383232,14.9962759017944,3.14734530448914,0.0,0.5,9.09090900421143,6.83080291748047,0.179115906357765,11.3283681869507,0.0,20.2299995422363,851.010009765625,2.98719000816345,4.83966255187988,0.785869300365448,2.15188241004944,3.59999990463257,1.52066850662231
-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%2C1-2H3,13.7591485977173,3.04332137107849,4.56599283218384,1.83714950084686,8.41483306884766,0.800000011920929,1.80055010318756,3.2469265460968,1.00972270965576,1.0,0.558323085308075,1.5,0.0,0.0,5.65634155273438,0.284517794847488,3.35823965072632,0.0,0.0,0.0555555559694767,4.78171539306641,0.571382164955139,1641.51721191406,3.02868127822876,6.22201204299927,0.205950379371643,-0.443670034408569,0.0,55.5998229980469,1381.26000976562,1.80924606323242,13.6315879821777,0.0,0.329808801412582,38.3745613098145,8.70742702484131,1.007479429245,0.0161374304443598,0.0,53.8121948242188,-0.25175353884697,1.41261446475983,0.111803397536278,7.02948188781738,612.0,0.57235711812973,247.0,0.0662044435739517,0.0614824593067169,63.9124336242676,3.30192732810974,1.0,0.444444447755814,16.0555553436279,3.48040437698364,0.112873218953609,60.8240852355957,0.0,82.4800033569336,535.090026855469,4.97243309020996,1.24957597255707,0.571203827857971,3.59452939033508,6.96320009231567,2.22813415527344
-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%29,17.0351696014404,1.21761894226074,5.78566741943359,1.20643925666809,10.7698755264282,0.833333313465118,2.67215824127197,1.21314382553101,0.56406170129776,0.0,0.29854542016983,0.0,1.0,0.0,7.0639533996582,0.497890949249268,3.6280472278595,0.16666667163372,0.0,0.16666667163372,5.85896444320679,0.534758746623993,1855.22973632812,4.64497089385986,8.01988983154297,0.207630321383476,-0.315618097782135,0.0,29.4150581359863,1701.35424804688,2.73689436912537,12.6327209472656,0.0,0.0860730707645416,27.0740013122559,6.98101139068604,1.78992223739624,0.0555555559694767,0.0,42.9639701843262,0.00443347822874784,0.706757128238678,0.0134987309575081,5.14271450042725,1252.0,7.73910045623779,419.0,-0.175160065293312,0.0515406094491482,38.8159103393555,4.75006055831909,0.0,0.454545468091965,19.3263893127441,13.9592924118042,0.0661965683102608,42.4468231201172,0.0,41.8199996948242,1094.06005859375,2.89777374267578,2.70870018005371,0.619923949241638,2.00633978843689,8.39273357391357,0.927522778511047
-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%29,15.4054126739502,0.906366407871246,5.0,1.02911341190338,9.96923446655273,1.0,1.59969234466553,0.894934296607971,0.438368439674377,0.0,0.189631953835487,0.0,1.0,0.25,6.93541383743286,0.235702261328697,3.00305604934692,0.0,0.0,0.151374712586403,5.14320707321167,0.466754287481308,1555.09802246094,3.80189442634583,6.05717945098877,0.317625373601913,-0.269379913806915,1.0,33.9857559204102,1260.04211425781,2.36154246330261,11.2339496612549,0.0,0.21894645690918,26.4442329406738,6.13524007797241,1.27455353736877,0.0518340393900871,0.5,39.0816497802734,-0.349236398935318,0.539568066596985,0.0,4.40555047988892,1020.0,4.9417290687561,408.0,0.270592927932739,0.075598880648613,40.0517578125,6.37222766876221,0.0,0.5,17.3553714752197,12.8046846389771,0.0397772379219532,39.5063323974609,0.0,61.689998626709,541.070007324219,2.74128437042236,0.0,0.787036657333374,1.67415964603424,8.0222225189209,0.82417219877243
-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%29,12.1817979812622,1.47036910057068,5.26446294784546,1.23251724243164,7.44200134277344,0.600000023841858,2.17303252220154,1.46226322650909,0.858242869377136,0.0,0.506593585014343,0.0,0.0,0.0,4.17532110214233,0.0,1.77000296115875,0.0,0.0,0.0680413842201233,3.24501752853394,0.328258574008942,1489.47106933594,2.59263896942139,3.7614369392395,0.144337564706802,-0.335463553667068,0.0,23.9276924133301,1391.44189453125,1.95772755146027,11.5337657928467,0.0,0.381152480840683,21.0014228820801,6.87216854095459,1.15188384056091,0.020833333954215,4.0612621307373,29.411584854126,-0.371913105249405,1.55484712123871,0.25,5.66419172286987,452.0,0.0,196.0,0.259397923946381,0.0452491343021393,24.499979019165,1.5,0.0,0.375,14.0625,0.94494080543518,0.0,28.7498378753662,1.0,,1281.06005859375,2.72152900695801,3.76471042633057,0.683838307857513,1.92604613304138,6.07438039779663,1.01815342903137
-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%2C1-5H3,15.2840929031372,2.019127368927,4.4963264465332,1.27129185199738,9.43395805358887,1.0,1.35748136043549,2.47780919075012,0.611510455608368,0.0,0.249587744474411,0.16666667163372,0.0,0.200000002980232,6.62723159790039,0.472972095012665,3.47563576698303,1.09204828739166,0.0,0.0680413842201233,5.68105602264404,0.675135433673859,2129.93041992188,3.59598755836487,8.44493675231934,0.175366476178169,-0.401711314916611,2.0,23.4578647613525,2010.90954589844,2.13680672645569,12.5967149734497,0.0,-0.046521820127964,22.4911079406738,6.38655233383179,1.07108044624329,0.0240562614053488,0.0,30.4872283935547,0.33311465382576,0.65088826417923,0.0,4.63630247116089,754.0,2.31898379325867,244.0,-0.333760142326355,0.0588708110153675,36.760066986084,6.67872285842896,0.0,0.5,18.0499992370605,8.05601978302002,0.153112486004829,38.1515693664551,0.0,55.8400001525879,1301.05004882812,3.14649605751038,8.9466781616211,0.737547099590302,2.18896913528442,8.44444465637207,1.35819792747498
-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%29,11.9662551879883,0.394677221775055,5.77777767181396,0.639119148254395,7.61339235305786,1.0,1.10517168045044,0.419073104858398,0.280723690986633,0.0,0.151393130421638,0.0,1.0,0.0,4.47630262374878,0.0,1.53058302402496,0.5,0.0,0.0833333358168602,1.89444768428802,0.436180055141449,935.954772949219,2.54541063308716,2.42195320129395,0.117851130664349,-0.383918553590775,0.0,18.6289024353027,803.711669921875,1.54065799713135,9.58385372161865,0.0,0.294630765914917,18.1595726013184,4.75847434997559,1.03473269939423,0.0277777779847383,0.16666667163372,23.237943649292,-0.179339334368706,0.44160071015358,0.0,3.31377935409546,500.0,4.32963848114014,238.0,0.0879173949360847,0.0237628296017647,20.6575717926025,1.19055080413818,0.0,0.5,14.0625,6.45510816574097,0.0,18.3806686401367,0.0,57.4199981689453,721.049987792969,1.65579080581665,1.81985867023468,0.892804086208344,0.96049278974533,7.34999990463257,0.40736648440361
-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%29,13.9746913909912,2.00426173210144,4.26666688919067,1.22604632377625,8.21547412872314,0.800000011920929,2.83950853347778,2.23486733436584,0.592036783695221,1.0,0.33039590716362,0.5,0.0,0.0,6.03379964828491,0.550863802433014,4.54256200790405,1.0,0.0,0.0680413842201233,5.17491149902344,0.471000880002975,1455.75073242188,2.9945707321167,6.12032604217529,0.150174587965012,-0.453077703714371,1.0,34.0465621948242,1159.6171875,1.77472567558289,12.2618455886841,0.0,0.407260537147522,30.0952663421631,6.32492589950562,1.06855046749115,0.0240562614053488,0.0,40.2879829406738,-0.195565566420555,1.76937770843506,0.272833198308945,5.79555225372314,622.0,1.65096366405487,248.0,-0.0654670000076294,0.0491262935101986,40.314338684082,1.65096366405487,0.0,0.444444447755814,16.0555553436279,5.85380077362061,0.288575828075409,37.6660423278809,0.0,57.3699989318848,1063.06005859375,3.19294619560242,3.71132397651672,0.782312333583832,1.76651644706726,5.96982145309448,2.02742528915405
-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%2C13H2,16.8302154541016,2.29368257522583,5.01925945281982,2.22136640548706,11.7162752151489,0.833333313465118,1.45105040073395,2.4710488319397,1.28171324729919,0.0,0.766956984996796,0.0,0.0,0.0,8.53117275238037,0.216506347060204,3.41798567771912,0.0,0.144337564706802,0.287457466125488,5.31826782226562,0.294212251901627,2660.06323242188,5.12962818145752,6.4819278717041,0.244320973753929,-0.133300393819809,0.0,33.1527061462402,2493.31762695312,3.20806431770325,14.2600069046021,0.0559016987681389,-0.0021117920987308,29.308837890625,8.49998664855957,2.2046582698822,0.099381260573864,0.5,40.4543762207031,-0.0507647804915905,0.928746819496155,0.0625,6.5637903213501,1341.0,25.4285526275635,456.0,0.0489035360515118,0.0869406387209892,39.2329559326172,0.685006737709045,0.0,0.454545468091965,18.7810649871826,12.8416290283203,0.100592233240604,36.9735794067383,0.0,,1657.05004882812,4.73718118667603,0.0,0.801717162132263,3.21455359458923,9.08734703063965,1.75826609134674
-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%29,17.9054126739502,1.081822514534,6.04640102386475,1.19936168193817,11.163722038269,1.0,2.8900158405304,1.20987808704376,0.543087422847748,0.0,0.304241746664047,0.200000002980232,1.0,0.5,8.01730346679688,0.786566078662872,4.80073833465576,0.81649661064148,0.0,0.151374712586403,5.08550453186035,0.851589143276215,1791.27563476562,4.73503637313843,7.05280017852783,0.268025726079941,-0.439231991767883,1.0,39.6767501831055,1477.74194335938,2.91460776329041,12.9284105300903,0.0,-0.0518971160054207,31.0220146179199,6.94492292404175,2.07380795478821,0.0464116781949997,0.0,50.8040962219238,0.075936384499073,0.733419120311737,0.0134987309575081,5.08771133422852,1565.0,4.55375957489014,535.0,-0.0255056992173195,0.0607335232198238,50.5209350585938,5.04042720794678,0.0,0.5,20.3136005401611,12.6744508743286,0.0871115773916245,41.1273612976074,0.0,,744.090026855469,3.10441184043884,1.61683428287506,0.822894155979156,1.81282818317413,8.58950614929199,1.11066746711731
-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%29,9.8449354171753,0.797893106937408,3.32409977912903,0.706988573074341,6.13022899627686,1.0,0.964203774929047,0.88656210899353,0.341370403766632,,0.169737562537193,0.0,,0.0,4.13940525054932,0.16666667163372,1.94286894798279,0.0,0.0,0.0680413842201233,2.12706422805786,0.186987280845642,948.019287109375,2.00753474235535,2.76955556869507,0.184195280075073,-0.0831747055053711,,29.559965133667,621.462097167969,1.16523063182831,8.60137176513672,0.0,-0.00109663745388389,17.5679378509521,4.60340785980225,0.663434386253357,0.0240562614053488,0.0,26.1910629272461,-0.022501839324832,0.472573101520538,0.0,3.29439663887024,262.0,2.14426136016846,155.0,0.0105084888637066,0.0653127580881119,32.6824417114258,2.40685200691223,,0.5,11.0769233703613,7.57937431335449,0.107142858207226,18.1761169433594,,32.5900001525879,328.040008544922,2.21659779548645,0.934275984764099,0.821322619915009,1.07499957084656,5.02422142028809,0.960093557834625
-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%2C1-3H3,21.4409465789795,1.49905526638031,7.57119989395142,1.55989801883698,13.7734050750732,1.0,2.58726644515991,1.612144947052,0.764832019805908,0.0,0.381192266941071,0.57235711812973,0.0,0.0,9.49330711364746,0.770685791969299,4.7967700958252,0.825481832027435,0.0,0.16666667163372,6.49916553497314,0.818706035614014,2468.00170898438,5.76849460601807,8.71041011810303,0.196817278862,-0.407630890607834,1.0,37.3239860534668,2231.24951171875,3.61281490325928,15.9872226715088,0.0,-0.061580378562212,34.8451194763184,8.39499950408936,2.32803773880005,0.0555555559694767,0.16666667163372,50.6835289001465,0.0359046123921871,0.684409618377686,0.0134987309575081,5.7998948097229,2512.0,8.61584568023682,668.0,0.20310840010643,0.0613085217773914,52.4173965454102,5.81609010696411,0.0,0.5,25.2622222900391,15.8731393814087,0.127899244427681,53.022144317627,0.0,69.4800033569336,1589.08996582031,3.86300849914551,4.21094274520874,0.851673781871796,2.43346571922302,12.1427717208862,1.31620895862579
-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%29,11.2591485977173,1.29813599586487,3.81096410751343,1.24642074108124,7.18507051467896,1.0,0.811611413955688,1.38711190223694,0.787663698196411,0.0,0.294696837663651,0.0,1.0,0.0,4.45997476577759,0.19245009124279,1.81854486465454,0.0,0.0,0.0555555559694767,3.08989310264587,0.266136974096298,1230.81616210938,2.44783616065979,3.77645373344421,0.189678534865379,-0.200005933642387,0.0,16.8544330596924,967.309692382812,1.82431471347809,9.95490550994873,0.0,0.186295419931412,16.3292026519775,5.9418625831604,0.743387579917908,0.0240562614053488,1.5,21.6302623748779,-0.198853492736816,0.433186739683151,0.0,4.15121936798096,390.0,2.02732348442078,207.0,0.0895030573010445,0.0625831782817841,22.3257579803467,3.53277564048767,0.0,0.5,13.0666666030884,5.19102096557617,0.098470412194729,20.9344120025635,0.0,,1234.0400390625,2.90400981903076,3.28384494781494,0.843063175678253,1.98200595378876,6.55401659011841,0.963741898536682
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,14.7781744003296,11.3550128936768,8.0,11.2262506484985,8.94974708557129,1.0,1.85355341434479,11.9540205001831,12.0262660980225,2.0,6.70454072952271,1.44224953651428,0.0,0.0,4.97487354278564,0.0,2.87132024765015,0.0,0.0,0.0,4.62132024765015,0.595385253429413,1820.50048828125,1.78033006191254,3.32582521438599,0.0,-0.470932185649872,0.0,57.9097175598145,1649.79467773438,1.29549515247345,16.7507877349854,0.0,0.397346585988998,55.9487342834473,14.4787397384644,0.603553414344788,0.0,0.0,74.1847991943359,-0.366467952728271,4.38178062438965,0.670820415019989,15.9270429611206,792.0,1.89464569091797,282.0,0.186016753315926,0.0,61.4398422241211,0.0,2.0,0.5,19.0,0.0,0.0,67.8181686401367,2.0,171.320007324219,1258.09997558594,13.5658483505249,0.0,0.808009207248688,13.7110996246338,9.83364868164062,6.58407163619995
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,12.8783149719238,3.21433639526367,5.77777767181396,1.10713028907776,7.26863193511963,1.0,1.58251559734344,2.6402428150177,0.616293370723724,0.0,0.492122799158096,0.0,0.0,0.0,4.41208791732788,0.536491930484772,3.04986238479614,0.0,0.0,0.0,4.11481142044067,0.303102254867554,1628.32788085938,1.10313367843628,3.35990405082703,0.0,-0.192894443869591,1.0,46.4004707336426,1375.48559570312,0.70104455947876,12.8436946868896,0.0,0.101045526564121,25.0254306793213,7.03632116317749,0.478822350502014,0.0,0.0,43.0775604248047,-0.0436875633895397,1.22461128234863,0.0,6.14688587188721,478.0,0.0,193.0,-0.0335948430001736,0.0,53.3813018798828,3.20884418487549,0.0,0.5,16.0,2.17637634277344,0.444055199623108,44.2185325622559,1.0,45.6100006103516,721.059997558594,3.87249732017517,6.10283517837524,0.775565028190613,2.69311714172363,7.34999990463257,2.4761700630188
-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,13.9493827819824,1.44020092487335,3.44250011444092,1.30794787406921,9.75401973724365,0.833333313465118,1.07690334320068,1.44028222560883,0.587034225463867,0.0,0.321749895811081,0.0,0.0,0.0,7.38314485549927,0.328532844781876,2.88035488128662,0.0,0.0,0.25,4.62608289718628,0.205220639705658,2063.58349609375,4.80068922042847,6.07457494735718,0.359116762876511,-0.0579583048820496,0.0,36.8654594421387,1622.25720214844,2.78136515617371,11.675443649292,0.0,-0.0761639997363091,27.2881927490234,6.58302116394043,2.08330392837524,0.0655555576086044,3.30192732810974,39.8564071655273,-0.050009161233902,0.571664392948151,0.0,4.8213062286377,852.0,6.70422315597534,372.0,0.0303353201597929,0.100771859288216,45.4246215820312,5.29643678665161,0.0,0.454545468091965,14.9173555374146,12.4174356460571,0.123358629643917,42.3315277099609,0.0,,520.059997558594,3.36758232116699,0.0,0.803559899330139,2.1705105304718,6.84000015258789,1.19823515415192
-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%29,18.1103668212891,2.999183177948,4.9886622428894,1.62452936172485,10.3738040924072,1.0,3.33808398246765,3.39197254180908,0.939735293388367,0.0,0.491517186164856,0.0,0.0,3.1143274307251,7.02354145050049,1.05515933036804,5.45274448394775,0.0,0.0,0.0555555559694767,7.7232494354248,0.37146258354187,3009.93505859375,4.68422794342041,11.4156951904297,0.124002821743488,-0.0953986644744873,6.0,35.2145195007324,2990.80493164062,3.88191843032837,13.5449914932251,0.0,-0.0313447676599026,34.9408378601074,7.52378988265991,1.59969186782837,0.020833333954215,0.0,45.5904998779297,0.0448005571961403,1.35506510734558,0.0417188480496407,6.34162855148315,1042.0,0.5,275.0,-0.0466497465968132,0.0460156425833702,48.3741340637207,6.35979080200195,0.0,0.5,21.043478012085,5.60793161392212,0.310302168130875,58.9513359069824,0.0,140.059997558594,1175.10998535156,3.63772749900818,7.77664518356323,0.879561185836792,2.70903849601746,7.92000007629395,2.14605331420898
-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%2C1-2H3,18.7338409423828,2.46572494506836,5.51770114898682,2.2006471157074,12.3750476837158,0.875,2.38108277320862,2.89146399497986,1.0022120475769,,0.467383503913879,0.200000002980232,0.0,0.0,8.62395191192627,0.282117545604706,3.77821469306946,0.534522473812103,0.496193736791611,1.1257266998291,5.5912127494812,0.444388508796692,2218.34399414062,5.55336618423462,7.23982620239258,1.37706232070923,-0.260513782501221,,43.7489128112793,2065.16577148438,3.16624927520752,16.1278419494629,0.407229274511337,0.089429996907711,33.5639343261719,9.14603614807129,2.08709526062012,0.584890842437744,0.0,51.7153396606445,-0.0248885825276375,1.76344215869904,0.16666667163372,7.95922899246216,1945.0,13.4274263381958,644.0,-0.0457441247999668,0.644676744937897,41.5564880371094,5.31624794006348,,0.466666668653488,20.7270412445068,16.5227203369141,0.193447262048721,44.7920532226562,,35.5299987792969,1654.05004882812,4.81392240524292,3.33362126350403,0.567440748214722,3.14340925216675,9.0,2.27008318901062
-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%2C1-3H3,15.5102252960205,3.0693359375,4.73338222503662,1.82313895225525,9.800443649292,0.833333313465118,2.67547678947449,3.17492485046387,1.1090407371521,0.0,0.602760791778564,0.0,1.0,0.0,7.26439476013184,1.43566012382507,5.18705177307129,0.0,0.144337564706802,0.185395404696465,5.41288042068481,0.268169939517975,2112.4228515625,3.55136680603027,6.30896711349487,0.193289935588837,-0.138427585363388,0.0,30.5671863555908,1785.0439453125,2.27266907691956,13.8732557296753,0.0559016987681389,-0.0216099880635738,25.4747428894043,7.83930349349976,1.37566339969635,0.067306250333786,0.5,38.2844696044922,0.0330466330051422,2.06355404853821,0.305901706218719,7.28543949127197,963.0,9.97135829925537,376.0,-0.00495807779952884,0.0709031298756599,35.4500503540039,0.333333343267441,0.0,0.454545468091965,17.3553714752197,6.61037969589233,0.849341630935669,28.3326835632324,0.0,,1884.05004882812,4.57131814956665,0.948683321475983,0.753670692443848,2.66143131256104,7.05078125,3.23851037025452
-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%2C6H2,13.2946825027466,2.32610321044922,2.88000011444092,1.63957619667053,9.19510746002197,0.800000011920929,1.45614206790924,2.4907500743866,1.09604012966156,0.0,0.55140894651413,0.5,0.0,0.0,6.98735857009888,0.260110020637512,3.19980955123901,0.0,0.269337564706802,0.330660581588745,5.90913867950439,0.556942045688629,2078.9697265625,3.9836163520813,7.26711702346802,0.415894269943237,-0.32766792178154,0.0,37.0544090270996,1976.88977050781,2.98522782325745,11.7990818023682,0.0975683629512787,-0.036921925842762,27.4227561950684,6.8778018951416,1.86952304840088,0.113880850374699,0.5,41.9586868286133,0.112313844263554,0.781547605991364,0.0294627826660872,5.35858964920044,660.0,7.40685415267944,286.0,-0.0099572381004691,0.136699184775352,39.6925430297852,1.65096366405487,0.0,0.444444447755814,13.9591836929321,8.03965854644775,0.100940354168415,52.5285339355469,0.0,,954.070007324219,3.77241659164429,0.0,0.487597167491913,2.91507625579834,5.78000020980835,1.46335124969482
-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-2,22.267219543457,2.38555765151978,7.01424360275269,2.14196872711182,13.9130516052246,999.0009765625,4.23780965805054,2.66898036003113,1.27649462223053,0.0,0.678965032100677,0.0,0.0,2.97264456748962,10.6319284439087,1.17305469512939,6.81163883209229,0.951699912548065,0.0,0.179152488708496,10.0157995223999,0.851128816604614,4147.7080078125,6.83282423019409,13.2245216369629,0.456724375486374,-0.415900856256485,5.0,56.4988059997559,3568.62084960938,5.16146850585938,15.6723747253418,0.0,-0.0340497530996799,52.3666000366211,9.10022258758545,3.59116196632385,0.0657229274511337,1.0,64.6439895629883,0.0627593323588371,0.959954500198364,0.0,6.8459734916687,61000003584.0,5.10164070129395,-424509504.0,-0.0257586054503918,0.146474793553352,68.2649993896484,9.98697566986084,0.0,0.999000012874603,30.03125,18.3914585113525,0.187585175037384,64.4783782958984,0.0,181.850006103516,1124.14001464844,4.89105367660522,3.7789294719696,0.8843874335289,3.23304295539856,11.6201581954956,1.97521138191223
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,13.0520420074463,2.25105738639832,4.0,1.16360104084015,7.9148325920105,0.800000011920929,1.83601915836334,1.68820190429688,0.720294833183289,1.0,0.413613945245743,1.5,0.0,0.5,5.68915414810181,0.232307806611061,3.5762243270874,0.825481832027435,0.0,0.0680413842201233,4.84273242950439,0.470208436250687,1163.7509765625,2.40138983726501,4.54367780685425,0.155437618494034,-0.380379468202591,2.0,33.0105018615723,913.38818359375,1.72493016719818,11.2868919372559,0.0,0.348315328359604,32.4600944519043,7.13374519348145,0.984835684299469,0.0240562614053488,0.0,41.1643333435059,-0.233015611767769,1.22706735134125,0.111803397536278,6.25799083709717,540.0,1.65096366405487,233.0,-0.00694260140880942,0.0446354746818542,37.6506958007812,1.65096366405487,1.0,0.444444447755814,15.0588235855103,5.85380077362061,0.0480260848999023,31.6485385894775,0.0,103.730003356934,569.080017089844,4.47626686096191,2.36193585395813,0.866260826587677,2.09586048126221,6.25,2.21410799026489
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,10.3889055252075,1.62101149559021,3.59183669090271,1.89902973175049,6.79122352600098,1.0,0.538451671600342,1.89332687854767,0.932142496109009,0.0,0.497749954462051,0.0,0.0,0.0,4.20165205001831,0.164266422390938,1.4800351858139,0.0,0.0,0.102062076330185,2.53214144706726,0.206883445382118,1282.19982910156,2.11403369903564,2.84669256210327,0.0589255653321743,-0.173496082425117,1.0,21.2622108459473,1063.06201171875,1.08106076717377,10.1073045730591,0.0,0.13592617213726,18.1702175140381,6.71126556396484,0.597758710384369,0.102062076330185,0.0,24.3916702270508,-0.0589711889624596,0.332189947366714,0.0,4.99203586578369,312.0,7.47801208496094,166.0,-0.0123607590794563,0.0456435456871986,22.8344020843506,0.5,0.0,0.5,12.0714282989502,5.72054958343506,0.0912870913743973,23.670093536377,1.0,45.6100006103516,1043.03002929688,3.62861251831055,1.17348229885101,0.787467896938324,2.82641243934631,6.47750854492188,0.930532336235046
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.5773503780365,0.0,,0.0,1.73205077648163,1.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.129209727048874,0.0,0.0,0.0,0.0,-0.09635528922081,0.0,62.6835975646973,0.0,0.0,4.80909824371338,0.0,0.031750425696373,12.5561504364014,2.4432008266449,0.0,0.0,0.0,47.9866561889648,0.0,1.4578629732132,0.0,3.31373596191406,9.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.57229346036911,0.0,1.33333337306976,0.0
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,8.48312759399414,1.4123170375824,2.5,0.757674813270569,4.99901866912842,0.666666686534882,1.7990380525589,1.61534452438354,0.24280709028244,0.0,0.165980935096741,0.0,0.0,0.0,3.16114091873169,0.433012694120407,2.21394371986389,0.0,0.0,0.0833333358168602,2.48772692680359,0.240633562207222,914.636352539062,1.76329302787781,3.2981743812561,0.125,-0.139710411429405,0.0,42.2110023498535,587.211547851562,0.662478983402252,8.2148380279541,0.0,-0.0379353202879429,19.1393203735352,4.20901727676392,0.426776707172394,0.0215165745466948,0.0,49.8860397338867,0.115531235933304,1.90415191650391,0.364465743303299,4.51179122924805,148.0,2.38110160827637,89.0,-0.0812270641326904,0.035155788064003,30.2516899108887,0.5,0.0,0.400000005960464,9.09090900421143,3.30192732810974,0.248977497220039,24.613899230957,0.0,,86.0500030517578,1.79692077636719,0.0,0.622553586959839,1.04569065570831,3.1640625,1.43480038642883
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,16.4138488769531,1.13448333740234,9.58579921722412,0.721085786819458,9.81096839904785,1.0,1.52015936374664,0.998708009719849,0.427973181009293,0.0,0.212782487273216,0.16666667163372,0.0,0.16666667163372,6.30984163284302,0.333333343267441,3.20057320594788,1.15470051765442,0.0,0.0,2.72750449180603,0.605052053928375,1580.68005371094,2.3307478427887,3.48418974876404,0.0,-0.452640533447266,2.0,43.9210891723633,1414.15063476562,1.4548054933548,15.0960817337036,0.0,0.20611684024334,34.3384819030762,8.74017906188965,0.624482095241547,0.0,0.125,44.6973533630371,-0.0712106227874756,1.16998076438904,0.0,6.67671966552734,1140.0,0.0,416.0,0.17953260242939,0.0,46.1549682617188,1.17598414421082,0.0,0.5,21.0,0.0,0.0912870913743973,33.7734718322754,3.0,159.699996948242,1024.10998535156,3.97332954406738,5.14380168914795,0.823184490203857,1.43757474422455,11.5520000457764,1.66264796257019
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,8.26758480072021,0.404318660497665,2.21453285217285,0.424472123384476,5.25321865081787,1.0,0.607487261295319,0.365237325429916,0.131597489118576,0.0,0.0500529184937477,0.0,1.0,0.25,3.55267763137817,0.19245009124279,1.5687084197998,0.70710676908493,0.0,0.0833333358168602,2.29240942001343,0.340864390134811,574.255432128906,1.62917327880859,2.61361408233643,0.131445854902267,-0.202411592006683,1.0,13.3234071731567,341.733489990234,0.672679245471954,6.07311105728149,0.0,0.106573946774006,12.3283681869507,3.11745357513428,0.319417029619217,0.0277777779847383,0.0,16.1028366088867,-0.161003842949867,0.17838516831398,0.0,2.00873064994812,152.0,3.96540641784668,99.0,0.117230847477913,0.0263114888221025,16.6567363739014,2.38110160827637,0.0,0.5,9.09090900421143,5.55315780639648,0.0306620299816132,13.2093982696533,0.0,46.5299987792969,251.029998779297,1.30935895442963,1.04004192352295,0.826429426670074,0.756208419799805,4.13265323638916,0.367900490760803
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.5773503780365,0.0,,0.0,1.73205077648163,1.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.146240457892418,0.0,0.0,0.0,0.0,-0.109680347144604,0.0,27.1382598876953,0.0,0.0,3.97903060913086,0.0,0.0365601144731045,8.85521221160889,1.96396100521088,0.0,0.0,0.0,26.1382598876953,0.0,0.841697573661804,0.0,2.22692251205444,9.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.5,4.0,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.65023946762085,0.0,1.33333337306976,0.0
-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%29,14.0436058044434,1.48014712333679,4.23140478134155,1.27753162384033,8.86501026153564,1.0,2.26496386528015,1.45091581344604,0.815415441989899,0.0,0.335400491952896,0.0,0.0,0.5,6.21194410324097,0.348461717367172,3.43296551704407,0.0,0.0,0.151374712586403,5.32456398010254,0.347420930862427,2038.53979492188,3.46826529502869,6.08337831497192,0.309195280075073,-0.224305689334869,2.0,28.1166439056396,1713.87609863281,2.79305267333984,11.0421352386475,0.0,0.152023047208786,29.893159866333,6.40692186355591,1.05802440643311,0.0422115363180637,1.5,38.7982025146484,-0.183246836066246,0.870458662509918,0.0361295826733112,5.09433889389038,722.0,3.12415194511414,306.0,0.144401669502258,0.0762082859873772,37.8885307312012,2.60639142990112,0.0,0.5,15.3900003433228,7.8993673324585,0.0830857455730438,34.2134399414062,0.0,106.349998474121,814.070007324219,3.15368890762329,2.90183520317078,0.589676976203918,2.12812280654907,6.18549346923828,1.23224484920502
-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%2C1-4H3,19.5245800018311,2.78801798820496,5.48960304260254,2.4225537776947,11.4498138427734,1.0,3.19125032424927,3.97697925567627,1.64914071559906,0.0,0.941136837005615,0.0,0.0,0.16666667163372,7.78815793991089,0.822137475013733,5.19197750091553,0.0,0.0,0.0453609228134155,8.1011791229248,0.857136726379395,3412.11279296875,5.5895562171936,13.5869464874268,0.133322894573212,-0.430049121379852,2.0,46.6746520996094,3591.3857421875,4.26201963424683,15.4648294448853,0.0,-0.0663617625832558,35.5846214294434,9.48825645446777,2.69234395027161,0.0139754246920347,0.0,55.6983947753906,0.26993465423584,1.16746771335602,0.0134987309575081,7.01187181472778,1278.0,0.0,315.0,-0.124661579728127,0.03891396895051,59.3024444580078,15.1628198623657,0.0,0.5,23.0400009155273,4.05879878997803,0.169986292719841,78.2380828857422,2.0,,1081.09997558594,4.34520292282104,8.76601886749268,0.974239230155945,3.13783168792725,9.27392292022705,1.84358870983124
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,9.46410179138184,6.42127370834351,1.5625,1.95223665237427,5.46410179138184,0.25,1.15470051765442,9.34938430786133,0.998824298381805,0.0,0.28571429848671,0.0,0.0,0.0,4.97606754302979,0.666666686534882,3.64273452758789,0.0,0.0,0.0370370373129845,4.97606754302979,0.298728197813034,1810.26770019531,1.65868926048279,7.01965713500977,0.222222223877907,3.46944695195361e-18,0.0,58.2765197753906,871.111022949219,0.829344630241394,10.2674617767334,0.0,-0.149364098906517,23.7104244232178,5.92792224884033,0.222222223877907,0.0370370373129845,0.0,41.4208488464355,-0.0746820494532585,1.30930733680725,0.0,5.69027423858643,174.0,0.0,102.0,-3.46944695195361e-18,0.251976311206818,90.6973724365234,9.1254653930664,0.0,0.200000002980232,10.0833330154419,0.0,0.857142865657806,69.986946105957,0.0,0.0,192.059997558594,5.8567099571228,0.0,0.530963182449341,3.38137316703796,3.3950617313385,4.48108768463135
-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%29,16.3969764709473,3.3968391418457,4.15879011154175,3.05255317687988,11.0585508346558,0.857142865657806,1.5705144405365,3.8081693649292,1.60999727249146,0.0,1.00985050201416,0.0,1.0,0.25,8.33642578125,0.367893666028976,3.59075164794922,0.0,0.078567422926426,0.433252096176147,6.22367143630981,0.37355563044548,2868.939453125,5.19036340713501,8.03916931152344,0.63140082359314,-0.308638036251068,1.0,39.1094207763672,2497.15112304688,3.22558522224426,14.6855134963989,0.0912870913743973,0.294597148895264,31.7864189147949,9.33859729766846,2.25192809104919,0.349681824445724,0.0,49.5980377197266,-0.258606433868408,0.988576531410217,0.0,7.71669626235962,1238.0,8.24514579772949,478.0,0.110896676778793,0.375352025032043,48.5722770690918,6.71446418762207,0.0,0.461538463830948,17.8111991882324,14.9977378845215,0.241781085729599,46.444953918457,1.0,,1610.06005859375,6.12692928314209,2.43554353713989,0.705205738544464,4.58054256439209,7.92000007629395,2.31317949295044
-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%29,10.9746913909912,0.223265647888184,6.1875,0.200148522853851,6.65059566497803,0.800000011920929,0.6910440325737,0.162394344806671,0.0807488411664963,0.0,0.0330535732209682,0.0,2.0,0.25,3.54420948028564,0.117851130664349,1.40924251079559,0.40824830532074,0.0,0.0,2.08358860015869,0.561537504196167,608.035522460938,1.28518486022949,2.03531241416931,0.0,-0.271026283502579,0.0,17.7633590698242,541.029602050781,0.6305792927742,7.7986364364624,0.0,0.0140708051621914,15.5468530654907,3.67940449714661,0.294512152671814,0.0,0.965489387512207,18.6816806793213,-0.213020637631416,0.150623053312302,0.0,1.9440233707428,344.0,0.16666667163372,174.0,0.333767771720886,0.0,19.9307346343994,1.65096366405487,0.0,0.444444447755814,14.0,2.2941734790802,0.0111803403124213,21.285530090332,0.0,110.559997558594,347.070007324219,1.00571620464325,1.38959658145905,0.754280507564545,0.526973247528076,8.31999969482422,0.224165916442871
-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%2C1-2H3,12.4662551879883,2.15356278419495,3.0625,1.19927704334259,7.99803733825684,1.0,1.77670896053314,2.17992687225342,0.683928191661835,0.0,0.29303315281868,0.0,2.0,0.100000001490116,6.1361083984375,0.622008442878723,3.72806739807129,0.0,0.0,0.16666667163372,4.81010866165161,0.112190566956997,1779.255859375,3.3709614276886,5.96599149703979,0.25,-0.0363869480788708,0.0,18.5489387512207,1324.34594726562,2.40543627738953,10.0132293701172,0.0,-0.0228597111999989,18.6641845703125,5.58994817733765,1.08662402629852,0.0555555559694767,0.0,27.3283672332764,0.000379105564206839,1.06573784351349,0.125,4.71874809265137,516.0,8.69190216064453,262.0,0.0169616639614105,0.0526229776442051,27.3283672332764,1.53261888027191,0.0,0.5,13.4320983886719,12.3619976043701,0.333333343267441,20.6641845703125,0.0,40.4599990844727,884.02001953125,3.17798519134521,2.52982211112976,0.53996217250824,1.92286026477814,5.32544374465942,1.93594992160797
-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%29,11.4222850799561,0.84347414970398,5.03999996185303,0.715730845928192,6.96923446655273,1.0,1.51341998577118,0.767728567123413,0.528456151485443,0.0,0.155965015292168,0.0,0.0,0.0,3.74754691123962,0.0,1.51184463500977,0.0,0.0,0.0680413842201233,2.84965133666992,0.357147037982941,1138.63293457031,2.24336266517639,3.07304763793945,0.164266422390938,-0.330898225307465,0.0,24.5126934051514,1047.705078125,1.91054344177246,10.2603712081909,0.0,0.350153028964996,18.6135902404785,5.5050163269043,0.716638624668121,0.0180421955883503,4.0612621307373,28.0692024230957,-0.387172669172287,0.791864573955536,0.0,4.35557508468628,386.0,0.0,181.0,0.27184471487999,0.0365953594446182,22.7315120697021,3.39504766464233,0.0,0.5,13.0666666030884,0.0,0.0,27.7362632751465,0.0,88.1999969482422,879.059997558594,1.75650143623352,5.71476173400879,0.99538516998291,1.32265496253967,5.91499996185303,0.606863439083099
-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%2C1-2H3,20.3111896514893,3.18116474151611,5.79561042785645,2.79886937141418,13.3237352371216,0.875,2.51029205322266,4.53275346755981,1.34226477146149,0.0,0.571451723575592,0.200000002980232,0.0,0.0,9.39123249053955,0.365450888872147,4.28947687149048,0.534522473812103,0.496193736791611,1.11689782142639,6.53918361663818,0.536445260047913,2757.84741210938,6.08528327941895,8.57184410095215,1.35620033740997,-0.258158951997757,1.0,117.199577331543,2702.3046875,3.56999564170837,18.6054344177246,0.407229274511337,-0.00556599581614137,43.1319961547852,10.3705348968506,2.44967555999756,0.660349726676941,0.0,98.1608352661133,0.081038810312748,2.54304909706116,0.16666667163372,9.9875831604004,2244.0,12.9015808105469,680.0,-0.149652361869812,0.958907663822174,54.6780128479004,7.59643507003784,0.0,0.466666668653488,22.6800003051758,18.8104515075684,0.213089123368263,67.4264526367188,0.0,59.3199996948242,1645.06005859375,5.32317113876343,3.7276782989502,0.754033982753754,3.59800577163696,9.87128162384033,2.83225297927856
-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%2C1-2H3,18.6543369293213,1.8911052942276,5.25,1.59360158443451,11.0559663772583,0.800000011920929,2.86796498298645,2.38339185714722,0.937587320804596,0.0,0.425868809223175,0.0,0.0,1.44224953651428,7.30847120285034,0.87089216709137,4.8773980140686,0.0,0.0,0.0453609228134155,8.20627689361572,0.491315126419067,2477.98974609375,4.95415544509888,12.307671546936,0.146608799695969,-0.188489630818367,4.0,33.0439605712891,2483.81689453125,4.00521850585938,13.0916547775269,0.0,0.0322883389890194,28.9563312530518,7.13075828552246,2.03678464889526,0.0180421955883503,0.0,45.7906455993652,-0.0117731476202607,0.641170024871826,0.0134987309575081,5.05316877365112,1180.0,3.58146524429321,322.0,0.0456072092056274,0.0436439104378223,50.0554466247559,6.08364343643188,0.0,0.444444447755814,22.0416660308838,7.89949941635132,0.14286008477211,63.384033203125,0.0,97.5400009155273,1129.10998535156,3.28121733665466,1.8851683139801,0.838267922401428,2.40479063987732,9.08734703063965,1.29876804351807
-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%2C1-2H3,14.0436058044434,4.91610479354858,3.02958583831787,2.91153860092163,9.02098560333252,0.800000011920929,1.71992516517639,3.25735235214233,2.15002489089966,1.0,1.42089140415192,0.5,0.0,0.25,7.36457443237305,0.36982524394989,4.3177433013916,0.666666686534882,0.0641500279307365,0.347716152667999,6.15716695785522,0.626493692398071,2038.60131835938,3.74999094009399,6.82261848449707,0.624990701675415,-0.464217036962509,2.0,40.3637847900391,1513.23364257812,2.60920023918152,12.8878450393677,0.0279508493840694,0.44041919708252,40.1371078491211,9.56334209442139,1.76668429374695,0.102638646960258,0.0,55.0812911987305,-0.508147478103638,2.5055718421936,0.335410207509995,10.1479082107544,701.0,4.28426074981689,283.0,0.384630620479584,0.149904772639275,49.0133743286133,4.24264049530029,1.0,0.444444447755814,15.3900003433228,8.50282955169678,0.079460509121418,40.2656517028809,1.0,,682.080017089844,8.28730201721191,1.23442685604095,0.806312084197998,4.34345674514771,6.18549346923828,4.90544033050537
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,5.98312759399414,0.155508920550346,1.79999995231628,0.308288514614105,3.78769373893738,0.666666686534882,0.577350258827209,0.163530826568604,0.0569202154874802,0.0,0.0,0.0,1.0,0.0,2.30453038215637,0.0,0.81649661064148,0.0,0.0,0.0833333358168602,0.760079681873322,0.0707517489790916,281.844970703125,1.30473780632019,1.13807117938995,0.16666667163372,-0.0212392676621675,0.0,9.13445663452148,71.7566528320312,0.333333343267441,4.33396482467651,0.0,-0.00484593026340008,8.49827766418457,2.33364915847778,0.0,0.0277777779847383,0.0,10.9965543746948,-0.00194008101243526,0.17076064646244,0.0,1.5915322303772,62.0,3.30192732810974,58.0,-0.026567917317152,0.0284601077437401,7.99655437469482,0.333333343267441,0.0,0.400000005960464,6.125,5.65685415267944,0.0,2.49827718734741,0.0,46.25,169.020004272461,0.893088161945343,0.0,0.683557331562042,0.474321842193604,2.51999998092651,0.197177410125732
-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%2C1H3,12.4138488769531,2.3014349937439,2.87970614433289,1.77165150642395,8.13022899627686,0.800000011920929,1.17394018173218,2.72827172279358,1.07084047794342,0.0,0.577621519565582,0.0,0.0,0.200000002980232,5.79161071777344,0.275708943605423,2.61252236366272,0.63245552778244,0.078567422926426,0.303080826997757,4.58618640899658,0.512093722820282,1913.92236328125,3.79892492294312,6.51299381256104,0.564138054847717,-0.327829599380493,2.0,33.5239028930664,1506.08862304688,2.49990367889404,10.6768608093262,0.0684653222560883,0.0792026743292809,25.1182308197021,6.26085758209229,1.55003225803375,0.174180537462234,0.0,39.7356758117676,0.179964393377304,0.646127700805664,0.0,4.74610614776611,507.0,2.9685697555542,246.0,-0.339133769273758,0.294904977083206,39.1227722167969,4.42733764648438,0.0,0.444444447755814,13.4320983886719,8.82600879669189,0.135417431592941,42.0643920898438,1.0,,512.059997558594,3.47922301292419,0.90000730752945,0.70807957649231,2.80981612205505,5.76000022888184,1.37785613536835
-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%2C1-3H3,14.6983060836792,1.79791593551636,3.62130188941956,1.29280471801758,9.55774974822998,1.0,1.30111408233643,2.12799715995789,0.69880086183548,0.0,0.323824316263199,0.16666667163372,0.0,0.200000002980232,6.900803565979,0.414325267076492,3.23993349075317,1.09204828739166,0.117851130664349,0.253933906555176,5.73395729064941,0.697533071041107,2108.85620117188,4.19391441345215,8.35338401794434,0.321975260972977,-0.454382598400116,2.0,23.8178520202637,2047.97839355469,2.66791248321533,11.8807916641235,0.0456435456871986,-0.00527224410325289,24.0172805786133,6.38258934020996,1.5664256811142,0.0631025731563568,0.0,33.7606239318848,0.303887844085693,0.567105054855347,0.0,4.6164813041687,735.0,4.15956974029541,256.0,-0.180739358067513,0.0876165553927422,36.3140907287598,4.25141477584839,0.0,0.5,16.3718814849854,9.96413612365723,0.120946258306503,38.8714981079102,0.0,,1141.06005859375,3.13614439964294,4.62200880050659,0.720990002155304,2.27128291130066,7.31985712051392,1.17084240913391
-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%29,14.0436058044434,2.76627659797668,3.36596059799194,1.86355423927307,8.93817615509033,1.0,1.79397916793823,2.79258990287781,0.898856818675995,0.0,0.389593929052353,0.0,2.0,0.142857149243355,7.30508995056152,0.734156131744385,4.62356662750244,0.0,0.0,0.143943905830383,5.86200761795044,0.254031389951706,2131.93432617188,3.66019463539124,7.35163402557373,0.345369756221771,-0.0880661234259605,0.0,36.3344345092773,1527.48059082031,2.21019387245178,12.2996616363525,0.0,-0.0435420349240303,24.9000301361084,7.14611101150513,1.25035417079926,0.109221681952477,0.0,38.8552474975586,-0.00631338218227029,1.19112622737885,0.125,6.04443788528442,706.0,6.93297576904297,306.0,-0.0152223883196712,0.198461979627609,54.7174377441406,4.83240985870361,0.0,0.5,15.3900003433228,8.69058513641357,0.249260321259499,35.388484954834,0.0,52.8199996948242,1027.05004882812,4.62678146362305,1.13216090202332,0.804376721382141,2.782062292099,6.18549346923828,2.42541885375977
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,6.85337114334106,0.549603521823883,1.70414197444916,0.430706411600113,4.19837713241577,0.666666686534882,0.760079681873322,0.577073276042938,0.136375516653061,0.0,0.0240562614053488,0.0,1.0,0.0,2.86036610603333,0.16666667163372,1.47827804088593,0.0,0.0,0.0680413842201233,1.55802857875824,0.0577729977667332,459.842041015625,1.33160018920898,2.07593297958374,0.20412415266037,-0.0197718162089586,0.0,9.77446937561035,155.813430786133,0.504473328590393,5.67926454544067,0.0,-0.0144942896440625,9.33209228515625,2.96164059638977,0.0680413842201233,0.0240562614053488,0.0,12.6641836166382,0.00738464342430234,0.363210737705231,0.0,2.26856184005737,84.0,1.65096366405487,67.0,0.00387056428007782,0.0588708110153675,10.6641836166382,1.65096366405487,0.0,0.400000005960464,7.11111116409302,5.85380077362061,0.0833333358168602,4.66418409347534,0.0,20.2299995422363,289.010009765625,1.49049186706543,3.14734530448914,0.680061638355255,0.725598752498627,2.72222232818604,0.69114488363266
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,9.13782787322998,0.732688903808594,3.515625,0.584344267845154,5.57538747787476,1.0,1.18972265720367,0.645101487636566,0.368961304426193,0.0,0.0523368380963802,1.19055080413818,0.0,0.0,3.0808801651001,0.0,1.25592231750488,0.825481832027435,0.0,0.0680413842201233,2.40841889381409,0.582213878631592,558.152465820312,1.64266431331635,2.43677186965942,0.184195280075073,-0.398548871278763,1.0,15.0978765487671,429.277130126953,1.33633148670197,7.57215070724487,0.0,0.249255999922752,14.3246440887451,4.05795669555664,0.291257828474045,0.0226804614067078,0.0,20.9801425933838,-0.252439826726913,0.414266437292099,0.0,2.92510581016541,202.0,0.0,114.0,0.194190248847008,0.0546201802790165,14.9925518035889,2.38110160827637,0.0,0.5,10.0833330154419,2.30940103530884,0.0,15.2093982696533,0.0,44.7599983215332,544.039978027344,1.58915197849274,4.44007921218872,0.728322267532349,1.2160941362381,4.296875,0.464261829853058
-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%29,10.5520420074463,0.640596330165863,3.96000003814697,0.794103801250458,6.63022899627686,0.800000011920929,0.964203774929047,0.700585782527924,0.357253581285477,0.0,0.145927682518959,0.0,0.0,0.0,4.45590209960938,0.16666667163372,1.99129748344421,0.333333343267441,0.0,0.0833333358168602,2.0913462638855,0.343046694993973,924.940490722656,2.07069683074951,2.50172114372253,0.142258897423744,-0.201913923025131,1.0,59.5270042419434,635.042114257812,1.09986639022827,9.53707218170166,0.0,-0.0171118266880512,21.5350666046143,4.76911449432373,0.664820194244385,0.0277777779847383,0.0,31.9350109100342,0.130103036761284,0.547590792179108,0.0,3.53276348114014,333.0,3.30192732810974,189.0,-0.0985023230314255,0.0684433579444885,30.9622116088867,0.965489387512207,0.0,0.444444447755814,12.0714282989502,6.29469060897827,0.0186339002102613,19.6457843780518,0.0,41.5699996948242,443.049987792969,2.18402051925659,1.3811993598938,0.788285791873932,1.08266484737396,5.77777767181396,0.777153849601746
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,11.1209554672241,1.06333565711975,2.20415234565735,1.37801265716553,7.72034692764282,1.0,1.24401688575745,1.33825814723969,0.744451701641083,0.0,0.430994957685471,0.0,0.0,0.0,6.01508140563965,0.16666667163372,2.49744319915771,0.0,0.0,0.191638320684433,3.83049893379211,0.107339143753052,1757.20092773438,4.59668731689453,5.9078803062439,0.485667705535889,-0.0393045656383038,0.0,17.079963684082,1222.07946777344,3.14484739303589,8.64336585998535,0.0,-0.0116993337869644,18.6647415161133,5.07798194885254,2.18630528450012,0.0642499551177025,0.0,27.3294811248779,-0.0403198376297951,0.488216191530228,0.0,3.89264726638794,413.0,6.71303987503052,226.0,0.0541238822042942,0.114339932799339,26.4956665039062,5.5365195274353,0.0,0.5,11.1111106872559,16.7830562591553,0.0430331490933895,19.3847179412842,0.0,,601.030029296875,2.660893201828,0.0,0.991508066654205,1.85645461082458,4.34911251068115,0.835825800895691
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,6.0355339050293,2.06066012382507,1.79999995231628,1.45710682868958,3.70710682868958,0.333333343267441,1.20710682868958,1.70710682868958,0.5,0.0,0.0,0.0,0.0,0.0,2.20710682868958,0.0,1.20710682868958,0.0,0.0,0.0883883461356163,1.45710682868958,0.113983675837517,362.544189453125,1.03033006191254,1.20710682868958,0.176776692271233,-0.0817670300602913,0.0,8.35998821258545,89.37109375,0.353553384542465,6.24264049530029,0.0,0.0183147843927145,8.66474056243896,4.41421365737915,0.0,0.125,0.0,11.3323707580566,0.00603675283491611,1.70710682868958,0.353553384542465,4.8284273147583,59.0,6.08364343643188,52.0,0.000423653342295438,0.25,7.16618537902832,0.0,0.0,0.25,6.125,0.0,0.0,2.0,0.0,,520.010009765625,2.91421365737915,0.0,0.494674324989319,2.06066012382507,2.08264470100403,1.70710682868958
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,5.154700756073,0.0,3.0,0.0,2.64273452758789,0.5,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.333333343267441,1.33333337306976,0.0,0.0,0.0,0.0,0.20918470621109,172.777877807617,0.0,0.0,0.0,-0.0697282329201698,0.0,36.8510131835938,0.0,0.0,5.69027423858643,0.0,-0.104592353105545,12.8069496154785,2.95194792747498,0.0,0.0,0.0,29.2324562072754,0.0697282329201698,0.857142865657806,0.0,2.99647283554077,29.0,0.0,24.0,0.0,0.0,34.8510131835938,1.0,0.0,0.333333343267441,6.0,0.0,0.551020383834839,0.0,0.0,0.0,19.0400009155273,1.71428573131561,0.0,0.564376294612885,0.0,2.22222232818604,1.94381725788116
-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%2C1-2H3,20.3111896514893,2.63956999778748,5.79561042785645,2.28256034851074,13.3237352371216,0.875,2.51029205322266,3.07159948348999,1.07736527919769,0.0,0.520017266273499,0.200000002980232,0.0,0.0,9.39123249053955,0.365450888872147,4.28947687149048,0.534522473812103,0.496193736791611,1.11689782142639,6.53918361663818,0.558789670467377,2598.23974609375,6.08528327941895,8.57184410095215,1.35620033740997,-0.271676242351532,1.0,46.1089019775391,2520.44677734375,3.56999564170837,16.9452991485596,0.407229274511337,-0.000114276852400508,35.7301216125488,9.54046726226807,2.44967555999756,0.580476403236389,0.0,55.2136192321777,0.0854881331324577,1.80074167251587,0.16666667163372,8.22262954711914,2244.0,12.9015808105469,680.0,-0.148586750030518,0.635506510734558,47.2761383056641,7.59643507003784,0.0,0.466666668653488,22.6800003051758,18.8104515075684,0.213089123368263,52.6226997375488,0.0,59.3199996948242,1645.06005859375,5.04648208618164,3.7276782989502,0.751866400241852,3.29991459846497,9.87128162384033,2.40368151664734
-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%2C1-3H3,14.7507123947144,1.86849462985992,4.4963264465332,1.34212267398834,9.3760290145874,0.800000011920929,2.32824087142944,2.107017993927,0.743900299072266,0.0,0.38742607831955,0.0,1.0,0.0,6.75450992584229,0.636082768440247,3.81979632377625,0.333333343267441,0.144337564706802,0.16666667163372,4.62952470779419,0.418490797281265,1840.57885742188,3.61370658874512,6.47435474395752,0.249296993017197,-0.232851639389992,0.0,30.3416557312012,1753.09838867188,2.35476040840149,12.814884185791,0.0559016987681389,-0.0349109284579754,25.1389274597168,7.06704139709473,1.45804238319397,0.0600526407361031,0.5,37.5021171569824,0.091221734881401,1.84972977638245,0.288675129413605,6.42242479324341,802.0,4.35397911071777,305.0,-0.0585300773382187,0.0746473297476768,35.7742614746094,2.10257887840271,0.0,0.444444447755814,16.3718814849854,8.45763683319092,0.258731633424759,32.7127952575684,0.0,60.1699981689453,1469.06005859375,3.476322889328,3.04879641532898,0.803851842880249,2.07447123527527,6.84000015258789,1.87243902683258
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,7.98312759399414,0.195091232657433,5.53086423873901,0.167138949036598,4.70190715789795,0.75,0.577350258827209,0.135339453816414,0.0954124182462692,0.0,0.025000000372529,0.0,1.0,0.0,2.54611206054688,0.0,0.98559856414795,0.5,0.0,0.0,0.643950521945953,0.279083609580994,377.007293701172,0.721404492855072,0.638071179389954,0.0,-0.215917870402336,0.0,18.3966674804688,265.070159912109,0.402368932962418,6.97463417053223,0.0,0.0902719870209694,14.0557765960693,3.84184956550598,0.0833333358168602,0.0,0.333333343267441,16.3291130065918,0.0347242802381516,0.314686119556427,0.0,2.41096806526184,141.0,0.0,96.0,-0.0830821320414543,0.0,13.6323146820068,0.333333343267441,0.0,0.428571432828903,10.0,0.0,0.0,8.66633987426758,1.0,79.4800033569336,271.049987792969,1.40790450572968,2.21041893959045,0.92638772726059,0.294998288154602,5.76000022888184,0.444746911525726
-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%2C1-2H3,13.8804693222046,4.57761096954346,3.55555558204651,2.71691417694092,9.09346580505371,1.0,1.58864283561707,2.79526042938232,1.82020795345306,,1.13288271427155,0.5,0.0,0.0,7.12082433700562,0.242833852767944,3.80316400527954,0.333333343267441,0.0,0.138888895511627,4.96548461914062,0.504751443862915,2011.57348632812,3.68945693969727,5.25096607208252,0.280444771051407,-0.357576221227646,1.0,40.3092918395996,1496.37646484375,2.57483100891113,12.9795970916748,0.0,0.293909937143326,40.5249900817871,9.6092185974121,1.72535836696625,0.0417532026767731,1.0,54.220458984375,-0.354140281677246,2.45992827415466,0.335410207509995,10.0795593261719,728.0,4.11402320861816,306.0,0.258502542972565,0.0595027692615986,48.3471717834473,2.38110160827637,,0.5,15.3900003433228,6.5518536567688,0.0501469224691391,37.1948661804199,,130.029998779297,814.090026855469,8.13727188110352,0.863054394721985,0.93858164548874,4.12775993347168,6.63520431518555,4.74324178695679
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,11.13782787323,1.32603025436401,7.03999996185303,1.3264023065567,6.46843290328979,0.75,1.21886551380157,1.81865477561951,0.772484064102173,0.0,0.31622776389122,0.0,0.0,0.0,3.09706258773804,0.117851130664349,1.44837236404419,0.0,0.0,0.0,2.0526397228241,0.208113744854927,1069.05310058594,1.68591642379761,2.8844633102417,0.0,-0.177168428897858,1.0,21.2622108459473,1058.50415039062,0.793148458003998,10.8562278747559,0.0,0.144861578941345,17.1702175140381,6.37158870697021,0.272165536880493,0.0,0.0,23.2254848480225,-0.0708579793572426,1.04010343551636,0.0,5.60686302185059,326.0,0.94494080543518,142.0,-0.00427625421434641,0.0,20.1667728424072,0.908560276031494,0.0,0.428571432828903,14.0,3.91332173347473,0.0559016987681389,21.5020313262939,1.0,45.6100006103516,1114.03002929688,2.49090623855591,4.93842363357544,0.759527564048767,1.89851129055023,7.3125,0.913992822170258
-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%2C1-3H3,19.6459007263184,2.67664432525635,5.09342575073242,2.37747883796692,12.0736045837402,1.0,3.12221479415894,3.63026452064514,1.67750775814056,0.0,1.01265168190002,0.0,0.0,0.0,8.43130302429199,0.799125611782074,5.07971811294556,0.5,0.144337564706802,0.128694251179695,8.1603889465332,0.971291303634644,3255.21704101562,6.00067853927612,13.446964263916,0.229547947645187,-0.551568448543549,1.0,41.9068870544434,3564.81762695312,4.83287715911865,15.1015119552612,0.136930644512177,-0.0241425950080156,34.9095115661621,8.74050235748291,3.38229084014893,0.0824407413601875,0.25,56.8059005737305,0.236136689782143,1.09606504440308,0.0134987309575081,7.08116912841797,1409.0,1.02598559856415,346.0,-0.121181078255177,0.107379287481308,55.9631538391113,15.1628198623657,0.0,0.5,22.2908096313477,7.61990022659302,0.152135610580444,73.9738082885742,1.0,,1286.09997558594,4.59855556488037,6.76752805709839,0.880534887313843,3.59945678710938,9.0,1.70890617370605
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,4.28445720672607,0.0,3.5,0.0,2.27005553245544,0.5,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,3.1143274307251,0.81649661064148,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.178043529391289,31.8128147125244,0.0,0.0,0.0,0.0247188322246075,6.0,20.7267780303955,0.0,0.0,2.85546183586121,0.0,0.0253361593931913,18.8193511962891,1.08597922325134,0.0,0.0,0.0,26.3130702972412,-0.00217214855365455,0.0456435456871986,0.0,0.509276688098907,354.0,1.5,147.0,-0.204676657915115,0.0,25.9822158813477,1.5,0.0,0.333333343267441,13.0666666030884,6.2402515411377,0.0,23.5636234283447,0.0,102.419998168945,114.089996337891,0.193349167704582,0.0,0.493672311306,0.0,5.36507940292358,0.0456435456871986
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,8.90577697753906,0.386088639497757,4.44444465637207,0.284269422292709,5.03782272338867,1.0,1.33502495288849,0.272350877523422,0.146458253264427,1.0,0.0,1.5,0.0,0.0,3.03234791755676,0.0,2.12078189849854,1.5,0.0,0.0,1.92951393127441,0.62253075838089,310.168304443359,0.901047587394714,1.3216780424118,0.0,-0.606948912143707,1.0,35.1737976074219,243.106704711914,0.40824830532074,7.6492862701416,0.0,0.545852959156036,24.6407566070557,3.57076072692871,0.0,0.0,0.0,34.3316535949707,-0.253500878810883,0.553819298744202,0.0186432246118784,2.79270768165588,168.0,0.0,94.0,-0.153742998838425,0.0,22.4316387176514,0.0,0.0,0.5,11.0,1.0,0.0,22.2203903198242,0.0,54.5699996948242,179.070007324219,1.21125984191895,0.400000005960464,0.73873770236969,0.517270445823669,4.79289960861206,0.504617691040039
-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%29,25.692024230957,1.90088188648224,10.0017232894897,2.0638587474823,16.3164291381836,1.0,5.04432916641235,1.75991356372833,1.10510015487671,0.0,0.522680282592773,0.0,0.0,0.0,11.5512113571167,0.866025388240814,6.66292095184326,0.0,0.0,0.238835453987122,7.65622472763062,0.735583603382111,2934.60424804688,6.67625570297241,8.3704481124878,0.396553069353104,-0.513915777206421,0.0,45.4522171020508,2450.2490234375,4.8347601890564,19.0046310424805,0.0,0.177283003926277,41.8478088378906,10.6457033157349,2.99500036239624,0.0835064053535461,2.94168281555176,68.5800476074219,0.0135939018800855,1.96494150161743,0.276997476816177,8.73727607727051,4426.0,18.7284889221191,923.0,-0.0489122979342937,0.12972991168499,59.6956214904785,2.6993362903595,0.0,0.5,29.5544185638428,20.1678562164307,0.0714285746216774,48.4770889282227,0.0,,2174.10009765625,5.05960083007812,1.35937869548798,0.81115710735321,2.97998738288879,12.69753074646,1.99808990955353
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,2.30940103530884,0.0,0.015625,0.0,2.0,0.0,0.444444447755814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.601655960083,0.0,0.0,5.36656332015991,0.0,0.0,39.9024810791016,10.8000001907349,0.0,0.0,0.0,0.0,0.0,12.960000038147,0.0,28.9794406890869,6.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,,24.0400009155273,38.8800010681152,0.0,0.898494958877563,0.0,0.0833333358168602,0.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.12132024765015,0.0,4.0,0.0,2.41421365737915,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0772592276334763,74.689338684082,0.0,0.0,0.0,-0.0332078598439693,0.0,20.4255065917969,28.1061096191406,0.0,4.12959432601929,0.0,0.0113530382514,7.90347480773926,2.19801902770996,0.0,0.0,0.0,6.90347480773926,-0.0365978591144085,0.0,0.0,1.0765768289566,20.0,2.38110160827637,24.0,0.0198230687528849,0.0,5.90347480773926,0.0,0.0,0.5,5.0,0.0,0.0,8.71275329589844,0.0,0.0,44.0200004577637,0.534522473812103,0.0,0.919496953487396,0.303045749664307,4.0,0.0
-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%29,46.2496185302734,9.326904296875,11.4667711257935,7.5932936668396,30.3532676696777,0.916666686534882,5.96148014068604,11.4996032714844,4.62508964538574,0.0,3.17408180236816,6.05961799621582,3.0,0.607379555702209,24.4122524261475,1.60626041889191,13.4904747009277,4.11645174026489,0.0833333358168602,0.506729900836945,22.9466209411621,2.11632251739502,9852.1748046875,17.2460155487061,34.0477447509766,1.31107461452484,-1.07766318321228,1.0,75.2025527954102,9957.6630859375,12.1809005737305,39.455982208252,0.0416666679084301,-0.0454118326306343,78.3025741577148,23.2689037322998,9.43714332580566,0.239431649446487,0.0,121.437301635742,-0.134347945451736,3.23596811294556,0.071288488805294,19.4905586242676,18992.0,13.1667699813843,2548.0,0.215791299939156,0.504789769649506,143.1455078125,0.0,0.0,0.47826087474823,51.8400001525879,45.442325592041,0.592726051807404,151.914642333984,0.0,,16417.150390625,14.2921676635742,29.6177463531494,0.8819180727005,10.8400774002075,21.9657135009766,6.3322696685791
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,12.4556655883789,0.983613908290863,3.25,0.676073610782623,7.34111166000366,0.5,1.63128232955933,1.05387628078461,0.311330437660217,0.0,0.101455949246883,0.0,0.0,3.1143274307251,5.15594100952148,0.595967054367065,3.47864675521851,0.0,0.0,0.0555555559694767,4.55761384963989,0.17491489648819,1047.21899414062,2.87405204772949,6.33161878585815,0.151780605316162,0.0169459618628025,6.0,21.7267780303955,778.664245605469,2.1725332736969,7.94583129882812,0.0,0.0294029656797647,19.8193511962891,3.92096614837646,0.786863386631012,0.020833333954215,0.0,28.3130702972412,0.0129863806068897,0.440438449382782,0.0,2.88035082817078,408.0,0.5,158.0,-0.214661285281181,0.0487841814756393,30.3145866394043,3.53277564048767,0.0,0.333333343267441,14.0625,5.11154460906982,0.0984888970851898,29.8919906616211,0.0,102.419998168945,201.089996337891,1.94183719158173,2.0,0.495629847049713,1.15422284603119,5.55765581130981,0.878476858139038
-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%2C1-4H3,16.5351696014404,2.72431468963623,6.57439422607422,2.33313965797424,10.527606010437,0.857142865657806,1.24198162555695,2.91651368141174,1.68657195568085,0.0,0.936723589897156,0.0,0.0,0.25,6.37381029129028,0.212690398097038,2.50548505783081,0.400000005960464,0.0,0.0555555559694767,4.83079957962036,0.404798656702042,2225.64282226562,3.64927268028259,6.02659177780151,0.182469829916954,-0.0324551537632942,2.0,30.8111476898193,2153.13891601562,2.85413098335266,15.078501701355,0.0,-0.121960677206516,27.0554981231689,9.43458557128906,1.51284730434418,0.0416666679084301,0.0,35.5004615783691,-0.177381709218025,1.03424668312073,0.0,7.60739374160767,1139.0,4.64519691467285,412.0,0.0492611974477768,0.0843168050050735,35.9912605285645,6.38240623474121,0.0,0.461538463830948,20.0454540252686,13.5262975692749,0.0644884407520294,42.7083549499512,1.0,81.0299987792969,2139.05004882812,4.98520183563232,4.58241033554077,0.812572479248047,4.0403413772583,10.7142858505249,1.66449368000031
-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%2C1-7H3,17.1733627319336,1.53779053688049,13.1944446563721,1.06205248832703,10.1587028503418,0.875,2.48138046264648,0.939179301261902,0.934358060359955,0.0,0.353515654802322,0.0833333358168602,0.0,0.0,5.57994174957275,0.0,2.8051815032959,0.40824830532074,0.0,0.0,3.30327105522156,0.437928080558777,1338.05395507812,1.82325112819672,2.23771119117737,0.0,-0.264170497655869,1.0,24.3234062194824,1264.48999023438,1.63641583919525,15.439923286438,0.0,0.0441020168364048,22.6604595184326,8.26603126525879,0.734201729297638,0.0,0.0,30.0991134643555,0.0228212457150221,1.58550930023193,0.144337564706802,6.97328424453735,1414.0,7.21301317214966,486.0,-0.031683687120676,0.0,25.3283672332764,1.57367265224457,0.0,0.466666668653488,22.0,7.7428503036499,0.0,25.3246440887451,0.0,35.5299987792969,2563.03002929688,3.64492082595825,5.29394674301147,0.956989407539368,2.08273434638977,11.5226335525513,1.66695773601532
-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%29,9.8449354171753,0.459647655487061,3.70370364189148,0.660433828830719,6.09222412109375,1.0,1.0618349313736,0.55603301525116,0.272253513336182,0.0,0.112152680754662,0.0,0.0,0.0,3.97861790657043,0.235702261328697,1.99129748344421,0.0,0.0,0.0833333358168602,1.60202610492706,0.261200189590454,801.541137695312,2.03083920478821,2.31512570381165,0.142258897423744,-0.227284252643585,1.0,22.2071990966797,540.240295410156,1.00364136695862,8.29875659942627,0.0,0.191924899816513,16.1147556304932,4.21047210693359,0.59160703420639,0.0277777779847383,0.0,22.7027645111084,-0.0961920469999313,0.541565895080566,0.0,3.26790857315063,268.0,3.30192732810974,157.0,-0.00862500723451376,0.0453859269618988,20.730676651001,0.965489387512207,0.0,0.5,11.0769233703613,6.29469060897827,0.0456435456871986,13.1144771575928,0.0,32.3400001525879,420.040008544922,1.75364923477173,1.56827390193939,0.756276845932007,0.89448881149292,5.02422142028809,0.673308968544006
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.70710682868958,0.0,0.0,0.0,1.41421353816986,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,0.0,0.0,0.0,0.0,-0.0697282329201698,0.0,18.4255065917969,0.0,0.0,2.97489356994629,0.0,0.0174320582300425,5.90347480773926,1.60356748104095,0.0,0.0,0.0,8.71275329589844,0.0,0.0,0.0,0.909137308597565,4.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.5,3.0,0.0,0.0,0.0,0.0,0.0,10.0200004577637,0.0,0.0,0.667447984218597,0.0,2.0,0.0
-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%2C1-2H3,14.6293916702271,1.88407516479492,4.23140478134155,1.43395364284515,8.86352062225342,0.800000011920929,1.93663287162781,2.41619873046875,0.720889091491699,1.0,0.307068049907684,1.5,0.0,0.0,6.68179798126221,0.330933094024658,4.22742748260498,1.5,0.0,0.0555555559694767,5.31957340240479,0.666208922863007,1867.7900390625,3.38010263442993,6.78714323043823,0.198741674423218,-0.596909403800964,1.0,58.5993041992188,1513.76220703125,2.01213026046753,13.0717735290527,0.0,0.544003784656525,37.5442314147949,6.66548347473145,0.998791873455048,0.020833333954215,0.0,50.7096786499023,-0.2851822078228,0.804750144481659,0.0186432246118784,5.01549291610718,690.0,0.908560276031494,260.0,-0.0866011530160904,0.0812850072979927,63.0693283081055,5.08567523956299,0.0,0.444444447755814,17.0526313781738,8.04132747650146,0.171398758888245,62.7333717346191,0.0,54.5699996948242,442.089996337891,3.59411907196045,1.71603500843048,0.78622442483902,2.09565162658691,7.13580226898193,1.72501111030579
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,6.85337114334106,0.658118009567261,1.4693877696991,0.366929084062576,4.21521425247192,0.333333343267441,0.663854598999023,0.579869508743286,0.165854141116142,0.0,0.0215165745466948,0.0,1.0,0.0,3.11406874656677,0.272165536880493,1.73396909236908,0.0,0.0,0.0680413842201233,1.97939205169678,0.0539319403469563,489.168029785156,1.07210290431976,2.19038987159729,0.20412415266037,-0.0224312208592892,0.0,9.77446937561035,159.095596313477,0.526099443435669,5.67926454544067,0.0,0.00621890975162387,9.33209228515625,2.96762371063232,0.136082768440247,0.0240562614053488,0.0,12.6641836166382,-0.0118222991004586,0.344576835632324,0.0,2.24041557312012,82.0,2.38110160827637,63.0,0.00106863863766193,0.0588708110153675,12.3283681869507,2.38110160827637,0.0,0.25,7.11111116409302,4.58575630187988,0.0645497217774391,4.33209180831909,0.0,20.2299995422363,289.010009765625,1.43949389457703,3.30192732810974,0.742395997047424,0.805660843849182,2.72222232818604,0.616456806659698
-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%2C1-5H3,16.6543369293213,2.45004916191101,4.30839014053345,1.6330189704895,10.0912427902222,1.0,3.06455016136169,2.89425873756409,0.932654917240143,0.0,0.528089702129364,0.16666667163372,0.0,0.0,7.34685468673706,0.798869490623474,4.85551023483276,0.577350258827209,0.096225045621395,0.255448669195175,6.57274723052979,0.537991583347321,2499.61938476562,4.83872890472412,9.7881441116333,0.529612004756927,-0.350719213485718,1.0,40.4688911437988,2290.03930664062,3.20738816261292,14.7491464614868,0.0263523142784834,0.10136341303587,29.422477722168,7.7752423286438,2.10506391525269,0.0579439327120781,0.0,47.8993873596191,0.00276576145552099,2.20462489128113,0.288675129413605,7.30938148498535,1031.0,0.333333343267441,350.0,-0.052063200622797,0.13613785803318,51.720890045166,6.86643552780151,0.0,0.5,18.3402652740479,6.50159645080566,0.283064633607864,54.5051040649414,0.0,,1387.06994628906,3.63718104362488,7.28521108627319,0.828353345394135,2.43437957763672,6.85714292526245,2.1981954574585
-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%2C22H2,20.0245800018311,3.62379121780396,4.54321002960205,2.21415400505066,11.7849292755127,0.833333313465118,4.2318811416626,4.34251403808594,1.25060284137726,0.0,0.752675712108612,0.0,0.0,0.0,9.2153377532959,1.38933706283569,7.09564399719238,0.0,0.078567422926426,0.280400365591049,9.99456119537354,0.949873328208923,3512.50146484375,5.92833662033081,15.3726072311401,0.583555698394775,-0.364611893892288,1.0,58.7799453735352,3304.50073242188,3.58386874198914,14.1694602966309,0.0430331490933895,-0.0919504836201668,41.481071472168,7.96703433990479,2.62852501869202,0.126026153564453,0.0,77.2592468261719,0.177783161401749,1.31652355194092,0.0369084998965263,6.8052282333374,1575.0,0.721124768257141,455.0,-0.412363022565842,0.226470544934273,77.9726333618164,8.22002506256104,0.0,0.454545468091965,22.2908096313477,7.67534255981445,0.309225648641586,86.0867233276367,0.0,,575.140014648438,4.86111354827881,0.0,0.854901134967804,3.59393405914307,7.78799343109131,2.51486754417419
-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%29,24.267219543457,1.45984244346619,8.62809944152832,1.30607664585114,14.692195892334,0.888888895511627,4.52864742279053,1.49765920639038,0.602151036262512,0.0,0.280600190162659,0.333333343267441,2.0,0.25,10.2964544296265,0.846352696418762,6.42000913619995,0.428972601890564,0.0,0.136082768440247,9.63953590393066,1.34256958961487,2274.02905273438,5.78937005996704,12.881706237793,0.339632898569107,-0.888852179050446,0.0,55.5469589233398,2053.78881835938,3.44602537155151,15.8044118881226,0.0,0.337180703878403,42.2633094787598,8.3184814453125,2.06637763977051,0.0481125228106976,0.5,73.8060455322266,-0.0583386234939098,0.88196462392807,0.027857543900609,6.00929927825928,3429.0,3.48490142822266,867.0,-0.213429600000381,0.0780694037675858,73.2384414672852,8.71950435638428,0.0,0.470588237047195,28.2387504577637,13.0609283447266,0.0984628722071648,77.2206039428711,0.0,83.6399993896484,772.150024414062,3.57955932617188,0.0,0.477200388908386,2.23681163787842,11.6201581954956,1.27839088439941
-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%29,18.589729309082,0.0721687823534012,24.0,1.77255725860596,12.1258974075317,1.0,0.81649661064148,0.0510310381650925,1.13911056518555,0.0,0.724666953086853,0.0,0.0,0.0,5.56294870376587,0.0,0.577350258827209,0.0,0.0,0.0,0.40824830532074,0.274783402681351,1154.26879882812,2.53147435188293,0.288675129413605,0.0,-0.218885973095894,0.0,27.5199165344238,1100.14270019531,1.70163440704346,15.9684085845947,0.0,0.112157717347145,25.6618518829346,9.99156379699707,1.14073717594147,0.0,0.264566838741302,27.8246688842773,-0.0243804603815079,0.144337564706802,0.0,6.67354440689087,2556.0,25.3299427032471,812.0,-0.0056712687946856,0.0,23.3294811248779,0.0500000007450581,0.0,0.5,25.0,3.79973816871643,0.0,22.3294811248779,0.0,135.830001831055,3625.07006835938,4.19156122207642,0.0,0.84510213136673,2.73532772064209,20.3136005401611,0.102062076330185
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,5.81999111175537,0.106066018342972,2.22222232818604,0.538210809230804,3.8938467502594,0.333333343267441,0.288675129413605,0.100000001490116,0.341227769851685,0.0,0.0353553406894207,0.0,1.0,0.0,2.1438467502594,0.0,0.40824830532074,0.0,0.0,0.0,0.433012694120407,0.149716675281525,391.257781982422,1.02604758739471,0.40824830532074,0.0,-0.0923533365130424,0.0,9.13445663452148,65.222282409668,0.709305644035339,4.92996120452881,0.0,0.0312913693487644,8.66446208953857,3.11699485778809,0.144337564706802,0.0,0.0,10.2179288864136,-0.00867316219955683,0.0707106813788414,0.0,2.10860872268677,61.0,5.84190702438354,53.0,-0.00512320687994361,0.0,9.99655437469482,0.0,0.0,0.25,6.125,2.44179677963257,0.0,2.66418385505676,0.0,,305.019989013672,1.35281479358673,0.0,0.443181872367859,0.858864784240723,3.11111116409302,0.100000001490116
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,12.3449354171753,2.49464178085327,3.49519896507263,1.51746463775635,7.4148325920105,1.0,1.80055010318756,2.58141398429871,0.818833470344543,1.0,0.421062976121902,1.5,0.0,0.0,5.65634155273438,0.284517794847488,3.75468635559082,0.0,0.0,0.0555555559694767,4.28588771820068,0.587785661220551,1418.34838867188,2.6831591129303,5.41668701171875,0.205950379371643,-0.471382975578308,0.0,53.5998229980469,1054.77124023438,1.53990840911865,12.2173748016357,0.0,0.367950886487961,36.3745613098145,7.5323600769043,0.797337174415588,0.0161374304443598,0.0,51.1480140686035,-0.305433213710785,1.41261446475983,0.111803397536278,6.77298021316528,434.0,0.0,194.0,0.127777829766273,0.0614824593067169,58.7547569274902,3.30192732810974,1.0,0.5,14.0625,2.82842707633972,0.112873218953609,50.1561470031738,0.0,,289.089996337891,4.85276556015015,1.48600459098816,0.781722486019135,2.19068694114685,5.55765581130981,2.60245728492737
-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%2C1-2H3,17.5245800018311,2.5528392791748,4.34567880630493,1.79836523532867,10.5087261199951,1.0,3.34349370002747,3.0750207901001,1.00670182704926,0.0,0.625720381736755,0.0,0.0,0.595275402069092,7.63191413879395,0.602027714252472,4.78810119628906,0.0,0.078567422926426,0.303412228822708,8.30449390411377,0.699753224849701,2874.5966796875,4.81751537322998,11.290379524231,0.617656052112579,-0.46362242102623,3.0,51.3207092285156,2672.43530273438,3.10229182243347,13.8193988800049,0.0288675129413605,0.349033504724503,39.8184700012207,7.96466159820557,2.38838219642639,0.0925863832235336,0.200000002980232,55.7024345397949,-0.345245897769928,1.37206614017487,0.0722591653466225,6.5626916885376,1144.0,0.333333343267441,367.0,0.101094111800194,0.159043774008751,59.2339859008789,7.00029993057251,0.0,0.5,19.3263893127441,6.08969736099243,0.177370935678482,74.6684112548828,0.0,,790.119995117188,3.87579941749573,3.11506390571594,0.742529809474945,2.85938143730164,7.08692455291748,1.84699952602386
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,9.56891441345215,3.81399273872375,1.70132327079773,2.05656957626343,5.27249097824097,0.666666686534882,2.43428707122803,5.22934675216675,0.98984706401825,0.0,0.247461766004562,0.0,0.0,1.62865054607391,4.62899303436279,0.888071179389954,4.67830371856689,0.0,0.0,0.0416666679084301,5.56049585342407,0.324301987886429,1747.31066894531,1.91871500015259,7.9629077911377,0.25,-0.0540415570139885,4.0,27.3533821105957,748.698120117188,0.788675129413605,7.78142642974854,0.0,0.0306772291660309,28.9047393798828,5.2593731880188,0.20833332836628,0.0939849615097046,0.0,34.2243843078613,-0.144587486982346,1.28307926654816,0.102189891040325,5.27919578552246,172.0,1.0,94.0,-0.192828223109245,0.341446727514267,33.4524269104004,1.0,0.0,0.400000005960464,10.0833330154419,1.63299322128296,0.510542154312134,21.5539665222168,0.0,,352.059997558594,4.37070941925049,2.82842707633972,0.504784405231476,2.87352848052979,2.75,2.93629193305969
-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%29,10.5520420074463,0.584433495998383,4.88888883590698,0.538180232048035,6.57538747787476,1.0,1.18972265720367,0.464042842388153,0.276656687259674,0.0,0.0939000621438026,0.0,1.0,0.0,3.65447378158569,0.0,1.31986618041992,0.5,0.0,0.0833333358168602,2.30465960502625,0.300720065832138,800.034729003906,1.84395241737366,2.19481444358826,0.142258897423744,-0.249794781208038,0.0,23.6216793060303,653.271606445312,1.24631714820862,8.82332038879395,0.0,0.169149279594421,17.2803840637207,4.65366125106812,0.556294977664948,0.0277777779847383,0.0,24.7814311981201,-0.0679980739951134,0.540044903755188,0.0,3.477290391922,335.0,3.53277564048767,176.0,0.0127077400684357,0.043919637799263,20.3983058929443,1.98270320892334,0.0,0.5,12.0714282989502,5.98511123657227,0.0,20.8851184844971,0.0,41.8199996948242,494.040008544922,1.60915231704712,2.49915194511414,0.75388365983963,1.07780790328979,5.77777767181396,0.483002573251724
-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%2C1-2H3,11.9662551879883,1.40148568153381,4.81663513183594,1.39078009128571,7.66823387145996,1.0,0.89516818523407,1.19400525093079,0.839963138103485,0.0,0.48274952173233,0.0,0.0,0.0,5.01917791366577,0.117851130664349,1.9591121673584,0.0,0.0,0.0833333358168602,2.42052221298218,0.237367153167725,1371.47229003906,2.21497464179993,2.31119966506958,0.142258897423744,-0.187085449695587,1.0,30.9749641418457,1010.85333251953,1.25668525695801,11.1448211669922,0.0,0.143806740641594,22.121955871582,6.69466495513916,0.727913200855255,0.0277777779847383,0.0,31.1289596557617,-0.082731194794178,0.530440151691437,0.0,4.71636581420898,505.0,6.21063280105591,246.0,0.014423456043005,0.0511388927698135,31.7450771331787,0.793700516223907,0.0,0.5,14.0625,8.25508785247803,0.0559016987681389,24.7933387756348,1.0,45.6100006103516,784.039978027344,3.53200483322144,1.10064244270325,0.701908588409424,2.34814858436584,7.34999990463257,1.14199006557465
-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%2C1-2H3,14.9578189849854,0.732654929161072,6.11999988555908,0.817119419574738,9.59575366973877,1.0,1.03224515914917,0.738219618797302,0.387391597032547,0.0,0.204248741269112,0.608220219612122,0.0,0.512992799282074,5.97696113586426,0.248005643486977,2.35373115539551,2.3292121887207,0.0,0.0833333358168602,3.59164381027222,0.850766003131866,1331.41723632812,3.28544139862061,4.83167171478271,0.096225045621395,-0.526425659656525,3.0,24.6468143463135,1196.66528320312,1.86520433425903,11.3802108764648,0.0,0.116195566952229,22.9888286590576,6.18588733673096,1.25108897686005,0.0277777779847383,0.0,30.31223487854,0.202155575156212,0.286596477031708,0.0,3.64720773696899,891.0,5.29627513885498,354.0,-0.578171849250793,0.0277777779847383,32.2019500732422,4.32963848114014,0.0,0.5,18.0499992370605,11.0235061645508,0.0448895953595638,32.9776573181152,0.0,78.9000015258789,916.059997558594,2.26876330375671,1.79132831096649,0.853896856307983,1.45283901691437,9.84959983825684,0.571114242076874
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,11.5854215621948,0.652071237564087,3.5,0.667389750480652,6.9135913848877,0.5,1.5,0.734403192996979,0.266233772039413,0.0,0.113099835813046,0.0,0.0,3.1143274307251,4.6449236869812,0.5,2.99156379699707,0.0,0.0,0.0680413842201233,2.87944531440735,0.263083457946777,745.153259277344,2.83909130096436,4.55764055252075,0.117851130664349,-0.214691951870918,6.0,21.8067417144775,545.465576171875,1.94140303134918,7.25409173965454,0.0,0.38452285528183,20.3978710174561,3.59281182289124,0.856304705142975,0.0316227748990059,0.0,28.7212791442871,-0.391737699508667,0.400000005960464,0.0,2.65711736679077,354.0,1.5,147.0,0.226417884230614,0.0424264073371887,27.6435871124268,0.0,0.0,0.333333343267441,13.0666666030884,0.0,0.0500000007450581,26.2201118469238,0.0,,231.119995117188,1.6722936630249,0.0,0.517159879207611,1.00931572914124,5.36507940292358,0.654698491096497
-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%29,9.3804693222046,1.36096084117889,1.75999999046326,1.62337851524353,6.93265295028687,0.75,0.666666686534882,1.33763945102692,1.03595471382141,0.0,0.670545279979706,0.0,0.0,0.0,5.34399080276489,0.16666667163372,1.79911375045776,0.0,0.240562617778778,0.358304977416992,2.91918921470642,0.195644080638885,1269.35095214844,3.23723077774048,3.5646960735321,0.537174642086029,-0.12717941403389,0.0,21.2077178955078,1042.81079101562,2.26744174957275,8.60305976867676,0.212861090898514,-0.0122238481417298,20.3366813659668,6.02056169509888,1.57757937908173,0.192339852452278,1.14471423625946,27.4727191925049,0.0627132728695869,0.34552201628685,0.0,4.66793203353882,293.0,4.68483638763428,177.0,-0.0218615140765905,0.215128555893898,20.3868732452393,3.30192732810974,0.0,0.428571432828903,9.2421875,8.68047523498535,0.0502961166203022,19.2240390777588,1.0,,659.039978027344,3.66204619407654,0.0,0.700689017772675,2.94604754447937,3.86776852607727,0.851616382598877
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,11.13782787323,0.80246776342392,5.48096895217896,0.480935782194138,6.52327442169189,1.0,0.981125235557556,0.786946952342987,0.123080663383007,0.0,0.0519884414970875,0.0,1.0,0.16666667163372,4.04669427871704,0.288675129413605,2.22305798530579,0.70710676908493,0.0,0.0,2.19790649414062,0.500825941562653,869.51220703125,1.21754932403564,2.36686515808105,0.0,-0.35731640458107,1.0,23.5311241149902,706.517272949219,0.722775995731354,9.33009624481201,0.0,0.0755857601761818,18.8864231109619,4.91400766372681,0.380336970090866,0.0,0.333333343267441,23.3808555603027,0.117517948150635,0.447005808353424,0.0,3.19255828857422,337.0,0.0,161.0,-0.0335905402898788,0.0,27.8798160552979,1.31037068367004,0.0,0.5,14.0,0.0,0.0706435441970825,22.164493560791,1.0,99.7900009155273,494.070007324219,1.8198299407959,3.5361020565033,0.685501217842102,0.94701474905014,7.3125,0.739745199680328
-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%29,16.5351696014404,0.850423991680145,7.90842866897583,0.95037716627121,10.4559278488159,0.857142865657806,1.48803389072418,0.922981262207031,0.393195003271103,0.0,0.235042124986649,0.090909093618393,2.0,0.090909093618393,6.480055809021,0.0833333358168602,2.47690725326538,0.852802872657776,0.0,0.0833333358168602,3.63153743743896,0.74254035949707,1902.40283203125,3.43329286575317,4.50553750991821,0.117851130664349,-0.68756365776062,0.0,38.7933349609375,1855.13806152344,1.96771156787872,13.4924612045288,0.0,0.554872155189514,28.6616039276123,6.6298041343689,1.48136377334595,0.0277777779847383,1.67667174339294,41.601375579834,-0.386142015457153,0.479077249765396,0.0,4.30932474136353,1189.0,3.96540641784668,420.0,0.212169349193573,0.0248451996594667,38.6935348510742,4.32350397109985,0.0,0.461538463830948,20.0454540252686,6.8165454864502,0.0166666675359011,48.4480857849121,0.0,185.960006713867,834.099975585938,2.47907018661499,2.11601543426514,0.944871068000793,1.56766033172607,10.7142858505249,0.662158608436584
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.156959161162376,0.0,0.0,0.0,0.0,-0.0784795805811882,1.0,2.77446913719177,0.0,0.0,1.11535501480103,0.0,0.0,1.33209192752838,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,17.0699996948242,7.01000022888184,0.0,0.0,0.668335676193237,0.0,0.0,0.0
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,11.9497470855713,7.70150947570801,7.875,5.30291700363159,6.8284273147583,1.0,2.48743677139282,7.24458932876587,5.70128536224365,1.0,1.64316761493683,0.5,0.0,0.0,3.41421365737915,0.0,2.18566012382507,0.0,0.0,0.0,3.0909903049469,0.323013633489609,1294.44665527344,1.15533006191254,2.10485434532166,0.0,-0.255111306905746,0.0,40.5826110839844,1126.73022460938,1.03033006191254,13.4536924362183,0.0,0.203384175896645,36.3139381408691,10.2177677154541,0.353553384542465,0.0,0.0,52.6656303405762,-0.193389430642128,4.52800750732422,0.947782635688782,12.2639818191528,412.0,0.75,176.0,0.121190220117569,0.0,36.389705657959,0.0,1.0,0.5,15.0,0.0,0.0,41.1720733642578,2.0,110.959999084473,1015.05999755859,8.61229228973389,0.0,0.921144008636475,8.20345878601074,6.55401659011841,4.59107398986816
-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%2C1-2H3,19.5267333984375,0.984640419483185,8.71005916595459,1.68630254268646,12.4002847671509,1.0,1.56771421432495,1.17559278011322,1.02587997913361,0.0,0.63264262676239,0.0,0.0,2.07621812820435,7.44542837142944,0.383276641368866,3.08633852005005,1.43587291240692,0.0,0.0555555559694767,4.62620306015015,0.386456578969955,2014.11572265625,4.70700168609619,7.08583450317383,0.142717450857162,-0.135092437267303,5.0,31.3667907714844,1967.27160644531,3.42326045036316,15.1030654907227,0.0,-0.0165358185768127,29.5425109863281,8.70460224151611,2.19306755065918,0.020833333954215,0.0,38.6448822021484,-0.00755815440788865,0.420629739761353,0.0,5.91627931594849,1863.0,13.2283449172974,602.0,0.0452958308160305,0.0418704636394978,42.0888671875,4.64039134979248,0.0,0.5,24.0384616851807,12.7224225997925,0.0478688888251781,47.7721710205078,0.0,94.5800018310547,1850.07995605469,3.82730865478516,1.35085594654083,0.354521036148071,2.55548405647278,13.2231407165527,0.750617384910583
-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%2C1-3H3,25.6518173217773,7.35136604309082,3.51734066009521,4.43105220794678,15.610725402832,0.833333313465118,4.28878307342529,10.6620197296143,2.89141702651978,0.0,1.93312275409698,0.0,6.0,6.59288120269775,14.2458972930908,1.99774813652039,10.8556604385376,0.0,0.0,0.151780605316162,21.2103939056396,0.962012469768524,7939.1787109375,10.9685115814209,36.0773658752441,0.679380238056183,-0.161313682794571,3.0,49.4029502868652,7994.6630859375,7.58956289291382,19.0305862426758,0.0,-0.00809720903635025,42.6053047180176,10.562237739563,5.71649074554443,0.0837651267647743,0.0,73.2652435302734,-0.364670753479004,2.07464027404785,0.096824586391449,9.58513164520264,2696.0,1.0,616.0,-0.260594606399536,0.275249153375626,102.415489196777,33.2407188415527,0.0,0.454545468091965,27.0460186004639,6.67383241653442,0.663078248500824,127.433067321777,0.0,201.850006103516,2359.1201171875,7.38569402694702,9.74951362609863,0.935397028923035,6.01271295547485,8.79084300994873,4.47846221923828 \ No newline at end of file
+SMILES,WPOL,khs.aaN,khs.aasC,TopoPSA,khs.dsssP,MDEN-22,khs.sCl,MDEN-23,khs.ssO,topoShape,ATSc1,khs.sCH3,khs.dssC,MDEC-22,khs.ssS,Kier1,SP-0,ATSc2,MDEC-23,khs.aaNH,VCH-3,Zagreb,ATSc3,SP-1,MDEC-24,VCH-4,SPC-4,Kier2,khs.sOH,khs.tsC,VCH-5,SC-3,SPC-5,Kier3,ATSc4,SP-2,VCH-6,SC-4,SPC-6,ATSc5,SP-3,VCH-7,SC-5,ECCEN,VPC-4,MDEO-11,SP-4,SCH-3,SC-6,VPC-5,MDEO-12,khs.aaCH,khs.aasN,SP-5,SCH-4,VPC-6,khs.ddsN,SP-6,SCH-5,C4SP3,SP-7,MDEN-33,SCH-6,khs.ssssC,khs.tN,SCH-7,geomShape,khs.ssNH,khs.dsCH,C3SP2,C3SP3,MDEC-33,khs.sssN,khs.tCH,MDEC-34,VAdjMat,VP-0,khs.dssS,VP-1,khs.sSH,VP-2,MDEN-11,fragC,VC-3,VP-3,MDEN-12,MDEO-22,ATSm1,khs.sNH2,VC-4,MDEN-13,VP-4,ATSm2,VC-5,khs.aaaC,ATSm3,VC-6,WPATH,khs.ssssN,VP-5,ATSp1,khs.sssCH,ATSm4,PetitjeanNumber,C1SP1,khs.dNH,VP-6,ATSp2,MDEC-11,ATSm5,C1SP2,VP-7,ATSp3,khs.ddssS,khs.dCH2,C2SP1,khs.dO,C1SP3,khs.sF,ATSp4,MDEC-12,khs.sBr,ATSp5,MDEC-13,C2SP2,MDEC-14,C2SP3,khs.ssCH2,khs.dsN,khs.sI,MDEC-44,khs.dS
+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%2C4-6H2,29.0,0.0,3.0,,0.0,0.5,2.0,1.41421353816986,1.0,0.800000011920929,0.422011852264404,0.0,0.0,7.63563060760498,0.0,14.9173555374146,14.1649255752563,-0.204527392983437,10.8951015472412,0.0,0.0,108.0,-0.0625816434621811,9.5889539718628,3.74674820899963,0.0,3.48787593841553,6.01171875,0.0,0.0,0.114827267825603,1.74481725692749,6.45834922790527,3.12244892120361,0.0842152461409569,9.06695079803467,0.250441700220108,0.102062076330185,8.3285026550293,-0.0374845713376999,7.27803897857666,0.297251284122467,0.260110020637512,301.0,2.23521614074707,0.0,6.47003507614136,0.0,0.0416666679084301,3.84781551361084,0.0,3.0,0.0,4.40848445892334,0.0,4.60160636901855,0.0,3.26565074920654,0.246399641036987,0.0,2.07287216186523,0.0,0.403259873390198,1.0,0.0,0.511249542236328,0.605236291885376,2.0,0.0,1.0,1.0,2.18224716186523,1.0,0.0,2.0,5.32192802429199,13.9321451187134,0.0,8.18894577026367,0.0,7.31041860580444,0.0,1064.06994628906,1.4749641418457,4.8261604309082,0.0,0.0,80.5380325317383,0.0,0.0510310381650925,0.0,4.03802442550659,33.411247253418,0.124996617436409,0.0,53.8253860473633,0.0147313913330436,753.0,0.0,2.58812427520752,1671.08520507812,1.0,54.1557273864746,0.444444447755814,0.0,0.0,1.76239788532257,1986.61828613281,0.0,63.4700775146484,0.0,0.948762476444244,2874.470703125,0.0,0.0,0.0,0.0,2.0,0.0,2678.61987304688,0.0,1.0,2609.24438476562,0.0,5.0,0.0,2.0,5.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,18.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.197275653481483,2.0,2.0,9.90748405456543,0.0,10.5155553817749,9.96625518798828,-0.125174596905708,8.59655952453613,0.0,0.0,70.0,-0.022059790790081,6.75402021408081,0.0,0.0,1.75930559635162,4.67999982833862,0.0,0.0,0.0,0.910683631896973,2.1989119052887,2.75,0.0430801846086979,6.03990364074707,0.111803397536278,0.0,2.88035488128662,0.0414571054279804,4.7876935005188,0.167705103754997,0.0833333358168602,200.0,1.33956229686737,0.0,3.51453518867493,0.0,0.0,1.57294845581055,0.0,0.0,0.0,3.00613451004028,0.0,1.85278844833374,0.0,1.83991479873657,0.0,0.0,1.04034233093262,0.142857149243355,0.16666667163372,0.0,0.0,0.262891709804535,0.687874615192413,0.0,0.0,2.0,0.0,1.0,2.0,0.0,0.0,4.80735492706299,9.5512809753418,0.0,5.82355165481567,0.0,4.81365871429443,0.0,1187.02001953125,0.697213590145111,3.68120312690735,0.0,0.0,14.7199764251709,0.0,0.0,0.0,2.48398947715759,15.9971113204956,0.0625,0.0,20.6647415161133,0.0,315.0,0.0,1.93499660491943,944.191284179688,0.0,18.3323707580566,0.444444447755814,0.0,0.0,1.09885156154633,1063.29992675781,0.111111111938953,12.3323707580566,0.0,0.589834570884705,1397.30212402344,0.0,0.0,0.0,0.0,4.0,0.0,1250.13012695312,4.01577949523926,0.0,823.581909179688,0.894427180290222,0.0,0.0,4.0,8.0,0.0,0.0,0.0,0.0
+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,35.0,0.0,4.0,20.2299995422363,,0.0,,0.0,,1.0,0.276212781667709,0.0,0.0,8.69190216064453,,16.3718814849854,14.9662551879883,-0.0928479954600334,12.3619976043701,0.0,0.0,106.0,-0.105688974261284,9.24803733825684,5.49271249771118,0.0,5.67183017730713,6.01171875,,0.0,0.0,2.65470051765442,8.12655830383301,3.27662110328674,0.0800458118319511,9.4462833404541,0.0555555559694767,0.333333343267441,11.0436019897461,0.043412908911705,7.34388542175293,0.0907718539237976,1.51036298274994,301.0,3.2610764503479,0.0,5.27759647369385,0.0,0.705341815948486,4.27517080307007,0.0,8.0,0.0,4.07032012939453,0.0,5.03488159179688,0.0,2.62091851234436,0.0,0.0,1.85684418678284,0.0,0.16666667163372,2.0,0.0,0.25,0.744224905967712,0.0,0.0,2.0,1.0,1.53261888027191,0.0,0.0,3.18108296394348,5.32192802429199,13.7354831695557,,7.45107460021973,,7.37605953216553,0.0,520.059997558594,2.46805334091187,4.25868463516235,0.0,0.0,59.3382377624512,0.0,0.392416596412659,0.0,2.78280520439148,31.0907783508301,0.788515388965607,0.0,69.7966995239258,0.380554795265198,744.0,,1.83735752105713,1788.92126464844,0.0,64.6417007446289,0.5,0.0,0.0,1.0295535326004,2118.89111328125,0.0,60.6526908874512,0.0,0.785712778568268,3077.27563476562,,0.0,0.0,,1.0,,3252.53540039062,0.0,,2800.99780273438,0.0,10.0,0.0,0.0,0.0,0.0,,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%29,42.0,0.0,4.0,163.119995117188,0.0,2.06597971916199,0.0,0.0,3.0,1.0,0.998324871063232,3.0,4.0,9.83304405212402,1.0,27.24609375,22.6396179199219,-0.830695509910583,15.6165952682495,0.0,0.0,146.0,0.51707923412323,14.9434223175049,0.0,0.0,3.29952478408813,15.0089235305786,3.0,0.0,0.0,1.81173121929169,4.86470222473145,10.2083330154419,-0.346795171499252,12.6684970855713,0.0561312772333622,0.0,6.43344736099243,0.371152877807617,9.62779331207275,0.0902630686759949,0.0833333358168602,676.0,1.17988204956055,0.381571412086487,7.44694137573242,0.0,0.0,1.52087438106537,1.68707680702209,8.0,0.0,5.76913738250732,0.0,1.69609034061432,0.0,4.00751352310181,0.0,0.0,3.04761838912964,0.0,0.170103460550308,0.0,0.0,0.216506347060204,0.892404973506927,0.0,0.0,0.0,0.0,7.11775493621826,0.0,0.0,0.0,5.95419645309448,17.9058933258057,0.0,9.6083583831787,0.0,6.78241920471191,0.0,1986.10998535156,0.73442941904068,4.42312240600586,0.0,0.355689316987991,43.2145195007324,0.0,0.0,0.0,2.99299693107605,39.6578788757324,0.0166666675359011,0.0,54.570484161377,0.0,2872.0,0.0,2.0487334728241,1969.78576660156,0.0,54.6859321594238,0.5,0.0,0.0,1.23961889743805,2231.376953125,0.286178559064865,55.7047996520996,1.0,0.775148987770081,2920.15380859375,0.0,0.0,0.0,0.0,1.0,0.0,3026.7626953125,2.85227680206299,0.0,2989.29223632812,3.81638789176941,12.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0
+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%2C3-4H2,30.0,0.0,0.0,385.959991455078,0.0,0.0,4.0,0.0,0.0,1.0,0.508817732334137,0.0,2.0,3.96540641784668,1.0,14.4099721908569,13.4996356964111,-0.194331899285316,6.99928522109985,0.0,0.0,96.0,-0.0395347066223621,8.34304141998291,0.730296730995178,0.0,5.07260036468506,5.17479181289673,0.0,0.0,0.0372678004205227,2.13230037689209,5.97718906402588,2.65927982330322,-0.0138863427564502,8.34166049957275,0.184332758188248,0.20412415266037,8.53145694732666,0.00565024605020881,6.90099382400513,0.278502225875854,1.06674861907959,235.0,5.94472932815552,0.25,4.82265472412109,0.0,0.20412415266037,5.07513189315796,0.0,0.0,0.0,4.03859043121338,0.0,5.51774215698242,0.0,2.42504143714905,0.0641500279307365,0.0,1.55934536457062,0.0,0.347716152667999,1.0,0.0,0.615596115589142,0.663194715976715,0.0,2.0,0.0,2.0,4.4615421295166,1.0,0.0,1.85053586959839,5.16992521286011,12.8249940872192,0.0,7.62444305419922,0.0,8.20241355895996,0.0,478.079986572266,2.80946946144104,6.16645097732544,0.0,0.0,56.8876953125,0.0,0.454568654298782,0.0,3.44831490516663,31.5867538452148,1.65731203556061,0.0,73.2724914550781,0.584445416927338,567.0,0.0,2.69017839431763,1708.55078125,3.0,90.4400482177734,0.5,0.0,0.0,1.70590054988861,2025.01196289062,0.0,42.1304550170898,2.0,1.16393792629242,2885.89379882812,0.0,0.0,0.0,2.0,2.0,0.0,2677.8310546875,0.0,0.0,2071.3046875,0.0,2.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0
+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%29,15.0,0.0,0.0,,0.0,4.0612621307373,1.0,0.0,0.0,1.0,0.364419013261795,2.0,2.0,0.16666667163372,0.0,11.0769233703613,9.6817979812622,-0.3445865213871,1.88988161087036,0.0,0.0,58.0,0.368721663951874,6.25755023956299,0.0,0.0,1.09341299533844,5.671875,0.0,0.0,0.0,0.696923434734344,2.0614230632782,3.70370364189148,-0.405190736055374,5.12167978286743,0.0180421955883503,0.0,2.38911962509155,0.302039384841919,3.53191804885864,0.0365953594446182,0.0,151.0,0.36317178606987,0.0,3.18605184555054,0.0,0.0,0.55086213350296,0.0,0.0,0.0,2.07997059822083,0.0,0.543477118015289,0.0,1.4998060464859,0.0,0.0,0.610650420188904,0.0,0.0680413842201233,0.0,0.0,0.164266422390938,0.95812863111496,3.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,4.70043992996216,8.51988410949707,0.0,4.72588682174683,0.0,2.85856318473816,0.0,573.059997558594,0.275466829538345,1.61436033248901,0.0,0.0,22.5126934051514,0.0,0.0,0.0,1.15374362468719,16.6135902404785,0.0,0.0,23.7368316650391,0.0,260.0,0.0,0.649015843868256,735.499816894531,1.0,20.7315120697021,0.5,0.0,0.0,0.399184584617615,799.251586914062,0.125,23.0715236663818,0.0,0.129548981785774,988.957946777344,0.0,0.0,0.0,0.0,4.0,0.0,910.088134765625,1.51185786724091,0.0,729.260864257812,1.42275726795197,0.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,15.0,0.0,3.0,46.5299987792969,0.0,0.0,2.0,0.0,1.0,1.0,0.430065751075745,0.0,1.0,2.33481526374817,0.0,11.0769233703613,9.8449354171753,-0.167006641626358,7.61591911315918,0.0,0.0,60.0,-0.18852624297142,6.09222412109375,0.0,0.0,1.64910209178925,5.02422142028809,1.0,0.0,0.0,1.09929239749908,2.01554727554321,3.70370364189148,0.202839002013206,5.62678480148315,0.0240562614053488,0.0,2.54828882217407,-0.0449024625122547,3.72395634651184,0.0643754005432129,0.117851130664349,155.0,0.649613857269287,0.5,2.70435452461243,0.0,0.0,0.807590544223785,0.666666686534882,3.0,0.0,2.00735235214233,0.0,0.802930772304535,0.0,1.305624127388,0.0,0.0,0.440141081809998,0.0,0.0680413842201233,0.0,0.0,0.184195280075073,0.864816009998322,0.0,0.0,0.0,0.0,2.18224716186523,0.0,0.0,0.0,4.70043992996216,7.97065448760986,0.0,4.1460108757019,0.0,3.10079336166382,0.0,205.050003051758,0.476120948791504,1.77554035186768,0.0,0.0,30.7489147186279,0.0,0.0,0.0,1.1948025226593,18.2318420410156,0.0385758392512798,0.0,27.2418785095215,0.0,266.0,0.0,0.64647251367569,686.090454101562,0.0,27.9520568847656,0.5,0.0,0.0,0.354987353086472,755.617309570312,0.0,25.5642414093018,1.0,0.0826339572668076,954.267883300781,0.0,0.0,0.0,1.0,1.0,0.0,828.989013671875,0.0,0.0,529.8056640625,0.0,6.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
+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%2C1H3,39.0,0.0,3.0,,0.0,0.0,0.0,0.0,1.0,1.0,0.678459644317627,1.0,1.0,3.81499123573303,0.0,18.7810649871826,17.6983070373535,-0.226721212267876,14.5546579360962,0.0,0.288675129413605,134.0,-0.0147260650992393,11.0873537063599,1.378342628479,0.16666667163372,5.66123580932617,6.62224864959717,0.0,0.0,0.0481125228106976,3.76160454750061,8.05831909179688,4.06559991836548,-0.0769924074411392,11.9675340652466,0.226064890623093,0.577350258827209,11.2497844696045,0.0597031563520432,8.15523910522461,0.322794586420059,1.11541044712067,404.0,2.23980665206909,0.814325273036957,6.60681915283203,0.288675129413605,0.262188702821732,2.90940475463867,0.516459047794342,3.0,0.0,5.03832149505615,0.16666667163372,3.58173418045044,0.0,3.714524269104,0.117851130664349,0.0,2.29185461997986,0.0,0.411054402589798,1.0,0.0,0.719620048999786,0.671696066856384,1.0,0.0,2.0,2.0,8.50727558135986,0.0,0.0,1.69891178607941,5.58496236801147,13.2194185256958,0.0,8.4912281036377,0.0,7.33503913879395,0.0,1212.08996582031,1.40758347511292,4.6666431427002,0.0,0.0,38.0917510986328,0.0,0.0857578963041306,0.0,3.34725308418274,37.5815582275391,0.303021281957626,0.0,51.6867256164551,0.0253590010106564,1255.0,0.0,2.25339484214783,1635.85473632812,3.0,51.4854469299316,0.5,0.0,0.0,1.35009622573853,1972.45239257812,0.0,57.2038764953613,0.0,0.71968138217926,2799.35864257812,1.0,0.0,0.0,3.0,2.0,3.0,2849.39086914062,1.12478840351105,0.0,2770.7919921875,1.69891178607941,5.0,0.200000002980232,3.0,2.0,0.0,0.0,0.0,0.0
+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%2C1H3,48.0,0.0,7.0,71.5199966430664,0.0,0.0,1.0,0.0,0.0,0.833333313465118,0.557290196418762,1.0,0.0,5.49318552017212,0.0,24.2711067199707,15.1733617782593,-0.233581453561783,15.3983068466187,0.0,0.0,144.0,0.0411930680274963,9.45283699035645,1.32209503650665,0.0,3.14252614974976,9.87128162384033,0.0,0.0,0.0,1.75390350818634,5.32646226882935,5.79561042785645,-0.0091674504801631,8.24247455596924,0.0240562614053488,0.176776692271233,6.23861980438232,0.101698078215122,6.08982610702515,0.0665826052427292,0.164266422390938,490.0,1.1301417350769,1.44224953651428,5.15679597854614,0.0,0.0,1.66108536720276,0.0,5.0,0.0,3.31582164764404,0.0,1.78663325309753,2.0,2.15991997718811,0.0,0.0,1.08687102794647,0.908560276031494,0.0680413842201233,1.0,0.0,0.175366476178169,0.727997362613678,0.0,0.0,2.0,0.0,7.14635419845581,1.0,0.0,1.75394153594971,5.80735492706299,13.4294443130493,0.0,7.35693740844727,0.0,4.93237924575806,0.0,925.119995117188,0.666405558586121,3.21914744377136,0.0,0.0,45.8987693786621,0.0,0.0186432246118784,0.0,2.32110929489136,36.3236694335938,0.0642559081315994,0.0,58.5253219604492,0.0,1865.0,0.0,1.30274033546448,1112.42858886719,0.0,63.7974739074707,0.454545468091965,0.0,0.0,0.725354433059692,1244.20227050781,0.0,70.0388031005859,0.0,0.328407287597656,1640.80187988281,0.0,0.0,0.0,4.0,4.0,4.0,1699.55114746094,1.71464776992798,0.0,1523.41186523438,1.61451458930969,10.0,0.142857149243355,0.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,12.0,0.0,2.0,9.22999954223633,0.0,0.0,0.0,0.0,1.0,1.0,0.151841133832932,2.0,0.0,6.67872285842896,0.0,9.09090900421143,8.10444831848145,-0.0862094461917877,7.00378656387329,0.0,0.0,48.0,0.00200196006335318,5.36370325088501,0.0,0.0,0.925812005996704,4.79289960861206,0.0,0.0,0.0,0.40824830532074,1.17459428310394,2.84444451332092,0.0071904007345438,4.08367490768433,0.0277777779847383,0.0,1.19574868679047,-0.000763180374633521,3.24060010910034,0.027377737686038,0.0,125.0,0.313275456428528,0.0,2.33665585517883,0.0,0.0,0.347867757081985,0.0,4.0,0.0,1.69104409217834,0.0,0.290380626916885,0.0,0.971404492855072,0.0,0.0,0.554737865924835,0.0,0.0833333358168602,0.0,0.0,0.117851130664349,0.853033244609833,0.0,2.0,1.0,0.0,0.333333343267441,0.0,0.0,0.0,4.45943164825439,6.87234973907471,0.0,3.63309836387634,0.0,2.27315974235535,0.0,419.010009765625,0.164266422390938,1.47491872310638,0.0,0.0,11.7744693756104,0.0,0.0,0.0,0.907471597194672,11.6641836166382,0.0,0.0,13.6641836166382,0.0,170.0,0.0,0.535497665405273,557.022033691406,0.0,12.6641836166382,0.5,0.0,0.0,0.243633925914764,593.067016601562,0.125,8.33209228515625,0.0,0.118634916841984,706.748291015625,0.0,0.0,0.0,0.0,1.0,0.0,609.726684570312,3.32753610610962,0.0,369.006317138672,1.09204828739166,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,38.0,0.0,2.0,52.5999984741211,0.0,0.0,0.0,0.0,2.0,0.888888895511627,0.544975399971008,4.0,2.0,16.3074645996094,0.0,26.0357151031494,20.777811050415,-0.3643958568573,19.6782150268555,0.0,0.0,124.0,0.196051120758057,13.5656108856201,0.0,0.0,2.93108129501343,15.7889270782471,0.0,0.0,0.0,1.15181839466095,4.20715475082397,10.053539276123,-0.035453774034977,10.5544385910034,0.0277777779847383,0.0,5.50676584243774,-0.322182655334473,8.48372745513916,0.0277777779847383,0.248005643486977,690.0,1.36898148059845,0.200000002980232,6.11735105514526,0.0,0.0,1.51242673397064,1.26491105556488,4.0,0.0,4.73459577560425,0.0,1.42923772335052,0.0,2.94688487052917,0.0,0.0,1.70861983299255,0.0,0.0833333358168602,0.0,0.0,0.096225045621395,0.803496181964874,0.0,0.0,2.0,2.0,5.00828838348389,0.0,0.0,0.0,5.80735492706299,18.1681632995605,0.0,10.9991140365601,0.0,7.57551145553589,0.0,3600.0400390625,0.635919213294983,5.35370397567749,0.0,0.200000002980232,31.0978755950928,0.0,0.0,0.0,3.17791032791138,29.9925518035889,0.0448895953595638,0.0,37.5414886474609,0.0,2388.0,0.0,2.07339024543762,1593.48608398438,2.0,42.6492881774902,0.470588237047195,0.0,0.0,1.06930863857269,1729.32397460938,0.544508993625641,43.9776573181152,2.0,0.457961708307266,2116.28857421875,0.0,0.0,0.0,2.0,6.0,0.0,2239.41625976562,8.30852031707764,0.0,2128.32373046875,3.53208184242249,4.0,0.0,8.0,10.0,0.0,0.0,0.0,0.0
+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%2C1H3,38.0,0.0,2.0,,0.0,0.0,1.0,0.0,1.0,1.0,0.698850095272064,1.0,0.0,5.82961845397949,0.0,19.3263893127441,17.1983070373535,-0.356642156839371,14.4412622451782,0.0,0.0,118.0,0.0519969090819359,10.8070793151855,1.47584855556488,0.0,4.20538949966431,7.92000007629395,0.0,1.0,0.0496903993189335,2.49331903457642,7.96086883544922,4.15879011154175,0.0612847097218037,10.2264137268066,0.235039800405502,0.288675129413605,11.6233434677124,-0.257325053215027,7.65910482406616,0.4352146089077,0.608359217643738,355.0,2.60053944587708,0.0,6.82029151916504,0.0,0.096225045621395,4.22801399230957,0.0,4.0,0.0,5.29377841949463,0.0,5.40672016143799,0.0,3.83800935745239,0.0641500279307365,0.0,2.57373046875,0.0,0.30731725692749,1.0,1.0,0.665651738643646,0.778036177158356,0.0,0.0,1.0,1.0,6.45510816574097,1.0,0.0,2.12689542770386,5.52356195449829,14.5674390792847,0.0,8.29586887359619,0.0,6.71203279495239,0.0,1015.08001708984,1.16459262371063,5.16219615936279,0.0,0.0,79.9714202880859,0.0,0.0155869917944074,0.25,3.99592351913452,34.6786918640137,0.332788020372391,0.0,58.1767959594727,0.00402454426512122,1087.0,0.0,2.63785648345947,1613.55224609375,4.0,71.5603637695312,0.5,1.0,0.0,1.59174394607544,1932.22741699219,0.0,98.3399963378906,0.0,0.961963832378387,2821.77661132812,0.0,0.0,0.0,0.0,3.0,3.0,2941.099609375,1.43458831310272,1.0,2770.91625976562,0.993219435214996,5.0,0.16666667163372,3.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,6.0,0.0,0.0,40.4599990844727,0.0,0.0,3.0,0.0,0.0,0.5,0.341715097427368,0.0,0.0,0.0,0.0,7.0,6.07735013961792,-0.120417557656765,0.0,0.0,0.0,30.0,-0.170003339648247,2.94337558746338,0.0,0.0,2.5980761051178,1.85185182094574,2.0,0.0,0.0,1.65470051765442,0.577350258827209,2.66666674613953,0.119563356041908,3.52072596549988,0.0,0.288675129413605,0.0,0.0,1.73205077648163,0.0,0.866025388240814,29.0,1.19230616092682,0.5,0.0,0.0,0.288675129413605,0.376418590545654,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.679505407810211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.80735492706299,5.37345790863037,0.0,2.5059130191803,0.0,3.28422093391418,0.0,39.0499992370605,1.90012776851654,0.878310084342957,0.0,0.0,31.687198638916,0.0,0.420848786830902,0.0,0.0,12.5193958282471,0.222692251205444,0.0,39.4321250915527,0.0841697603464127,42.0,0.0,0.0,353.738128662109,1.0,23.5919132232666,0.333333343267441,0.0,0.0,0.0,365.384185791016,0.0,0.0,0.0,0.0,425.074951171875,0.0,0.0,0.0,0.0,2.0,0.0,205.307388305664,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%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%29,38.0,0.0,2.0,,0.0,3.63872194290161,1.0,0.0,2.0,1.0,0.883558392524719,2.0,2.0,5.75777912139893,0.0,22.2908096313477,19.1564903259277,-0.67130446434021,7.11354064941406,0.0,0.0,128.0,0.523445844650269,12.3517036437988,0.0,0.0,3.77863430976868,10.518627166748,1.0,0.0,0.0,2.3205931186676,6.91750574111938,6.84297513961792,-0.682976067066193,11.2794151306152,0.0486111119389534,0.20412415266037,8.6490707397461,0.774102389812469,8.16700267791748,0.07408207654953,0.343443363904953,571.0,1.30600559711456,0.94494080543518,7.1740927696228,0.0,0.0833333358168602,1.75068759918213,1.04004192352295,4.0,0.0,5.00403213500977,0.0,1.84213149547577,0.0,3.33839631080627,0.0,0.0,2.00412178039551,0.0,0.151374712586403,0.0,0.0,0.264858663082123,0.809091866016388,3.0,0.0,0.0,0.0,4.09288930892944,0.0,0.0,0.0,5.70043992996216,15.3539524078369,0.0,8.92169284820557,0.0,6.36542463302612,0.0,1559.11999511719,0.78316992521286,4.01658630371094,0.0,0.100000001490116,45.5127906799316,0.0,0.0323152802884579,0.0,2.71217250823975,41.0039138793945,0.0960598140954971,0.0,52.375301361084,0.00932861771434546,1797.0,0.0,1.7058641910553,1770.25183105469,2.0,57.1450538635254,0.5,0.0,0.0,0.910924196243286,2013.91296386719,0.200000002980232,58.1687660217285,0.0,0.483398526906967,2744.28588867188,1.0,0.0,0.0,2.0,4.0,0.0,2763.7626953125,1.09624147415161,0.0,2654.77221679688,2.71335864067078,6.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0
+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%2C11-15H2,33.0,1.0,3.0,,0.0,0.0,0.0,0.63245552778244,0.0,1.0,0.433755367994308,0.0,1.0,21.8486289978027,0.0,18.7810649871826,16.777811050415,-0.216624513268471,13.3651676177979,0.0,0.0,120.0,-0.0241902191191912,11.7203464508057,0.0,0.0,2.80429005622864,9.62975788116455,0.0,0.0,0.0,1.22850155830383,3.71874499320984,5.7619047164917,0.0597036592662334,10.1070346832275,0.102622978389263,0.0,4.52124500274658,-0.114233329892159,8.34499740600586,0.0958543494343758,0.201184466481209,638.0,1.15266513824463,0.0,6.37298536300659,0.0,0.0,1.40609633922577,0.0,8.0,0.0,5.10615491867065,0.0,1.45897471904755,0.0,3.22738575935364,0.0,0.0,2.10308742523193,0.333333343267441,0.268728733062744,0.0,0.0,0.297409504652023,0.754121899604797,0.0,0.0,1.0,0.0,1.28489828109741,2.0,0.0,0.0,5.58496236801147,13.696403503418,0.0,8.39325332641602,0.0,6.05024814605713,0.0,1752.05004882812,0.546148478984833,4.38994264602661,0.0,0.0,27.3564777374268,0.0,0.0,0.0,2.9847207069397,28.2433586120605,0.0529237762093544,0.0,37.5172233581543,0.0,1669.0,0.0,2.08001637458801,1432.98376464844,0.0,36.5169448852539,0.5,0.0,0.0,1.14152884483337,1618.84606933594,0.0,28.5751724243164,2.0,0.729446649551392,2092.19262695312,0.0,0.0,0.0,1.0,5.0,1.0,2001.04028320312,0.0,0.0,1573.30212402344,0.0,9.0,0.0,2.0,7.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,24.0,0.0,2.0,103.730003356934,1.0,0.0,0.0,0.0,3.0,1.0,0.454891264438629,2.0,0.0,4.34811925888062,0.0,16.0555553436279,13.5960121154785,-0.347947120666504,5.46568870544434,0.0,0.0,84.0,0.308358460664749,8.50414943695068,0.0,0.0,2.77902126312256,7.55555534362793,0.0,0.0,0.0,1.63090085983276,4.1072244644165,5.26748991012573,-0.193633466959,7.53960704803467,0.0277777779847383,0.176776692271233,4.10325860977173,-0.044901080429554,5.32280158996582,0.0237628296017647,0.16666667163372,274.0,1.58301293849945,0.5,4.29217720031738,0.0,0.0,2.44412589073181,0.825481832027435,4.0,0.0,2.67718195915222,0.0,1.97632420063019,1.0,1.81209897994995,0.0,0.0,1.07488453388214,0.0,0.0833333358168602,0.0,0.0,0.107038088142872,0.808262467384338,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.16992521286011,11.7784557342529,0.0,7.89214563369751,0.0,6.06010055541992,0.0,718.080017089844,1.09271574020386,4.27851963043213,0.0,1.5,34.0105018615723,0.0,0.111803397536278,0.0,3.24698185920715,33.4600944519043,0.0124225998297334,0.0,41.8285140991211,0.0,661.0,0.0,1.36853063106537,819.64208984375,0.0,39.6421890258789,0.5,0.0,0.0,0.787162601947784,910.014831542969,0.16666667163372,37.3202018737793,0.0,0.433078467845917,1175.302734375,0.0,0.0,0.0,2.0,4.0,0.0,1146.54284667969,2.63999533653259,0.0,1010.36560058594,0.63245552778244,6.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0
+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%2C1-3H3,45.0,0.0,6.0,26.2999992370605,0.0,0.0,1.0,0.0,1.0,0.857142865657806,0.867011725902557,3.0,2.0,0.200000002980232,0.0,23.2806129455566,20.8948230743408,-0.373398035764694,6.09323167800903,0.0,0.16666667163372,146.0,0.00934505928307772,12.2071371078491,1.22957634925842,0.512891709804535,8.00644397735596,8.02469158172607,0.0,0.0,0.407229274511337,4.02894496917725,9.74153327941895,4.6094183921814,-0.103439927101135,12.9704914093018,0.510164797306061,0.455341815948486,12.9002256393433,0.0371392406523228,10.2948322296143,0.567346453666687,1.49606931209564,566.0,2.95671677589417,0.0,6.66667222976685,0.16666667163372,0.340206921100616,2.85223865509033,0.5,0.0,0.0,4.7119140625,0.547409534454346,3.14197707176208,0.0,3.28653883934021,0.496193736791611,1.0,1.83006012439728,0.0,0.94334763288498,2.0,0.0,1.37877488136292,0.902719557285309,0.0,1.0,2.0,2.0,13.4611682891846,0.0,0.0,4.34648895263672,5.75488758087158,15.0352993011475,0.0,8.0116662979126,0.0,7.21157789230347,0.0,1062.09997558594,1.83852887153625,4.86746454238892,0.0,0.0,46.7760009765625,0.0,0.180165395140648,0.0,2.70314836502075,35.0205078125,0.362099081277847,0.0,58.5799865722656,0.105062037706375,1966.0,0.0,1.76588320732117,1342.4404296875,2.0,72.014289855957,0.461538463830948,0.0,0.0,0.955172955989838,1614.43933105469,0.512992799282074,56.5101928710938,1.0,0.407919257879257,2160.51586914062,0.0,0.0,0.0,1.0,5.0,7.0,2147.04028320312,1.26753270626068,0.0,1825.26159667969,6.60259008407593,6.0,1.60789358615875,0.0,1.0,0.0,0.0,0.25,0.0
+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%29,36.0,0.0,4.0,,0.0,0.0,0.0,0.0,0.0,0.75,0.480063945055008,1.0,2.0,3.41702961921692,0.0,13.9591836929321,13.7316865921021,-0.136390775442123,15.299859046936,0.0,0.0,106.0,-0.0201221220195293,8.98607063293457,0.0,0.0,4.05813121795654,5.080078125,1.0,0.0,0.0,1.73618686199188,6.79073429107666,2.27555561065674,-0.324326545000076,8.79903984069824,0.0759299695491791,0.0,10.9176359176636,0.262444376945496,7.38778877258301,0.190698266029358,0.53572005033493,240.0,1.73547291755676,0.94494080543518,6.46965074539185,0.0,0.0,2.52521157264709,0.0,2.0,0.0,5.68020391464233,0.0,3.61139154434204,0.0,4.28028917312622,0.0,0.0,3.12058901786804,0.0,0.156472027301788,0.0,0.0,0.481190651655197,0.64676296710968,0.0,0.0,2.0,1.0,11.302638053894,1.0,0.0,0.0,5.24792766571045,10.5196094512939,0.0,6.34832191467285,0.0,5.25621271133423,0.0,883.049987792969,0.780680179595947,4.06366586685181,0.0,0.0,23.1854400634766,0.0,0.0,0.0,3.04266119003296,23.0766162872314,0.18280827999115,0.0,36.0973320007324,0.0,600.0,0.0,2.40812182426453,1298.21545410156,2.0,40.6512336730957,0.428571432828903,0.0,0.0,1.54974961280823,1596.94848632812,0.0,39.4492454528809,1.0,0.96431452035904,2410.76220703125,0.0,0.0,0.0,2.0,2.0,1.0,2585.56689453125,1.47342324256897,0.0,2085.69165039062,2.21649074554443,5.0,0.0,3.0,3.0,0.0,0.0,0.0,0.0
+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%29,32.0,1.0,2.0,,0.0,1.14471423625946,0.0,0.0,0.0,1.0,0.539413750171661,3.0,3.0,2.38110160827637,0.0,15.3900003433228,14.2067422866821,-0.28415858745575,5.42803478240967,0.0,0.0,100.0,0.011766810901463,8.85889625549316,0.56462162733078,0.0,5.18725872039795,5.78000020980835,1.0,0.0,0.0279508493840694,1.95773088932037,6.9371132850647,2.88000011444092,0.0456334538757801,8.61765575408936,0.0909911692142487,0.117851130664349,8.52343082427979,-0.185609415173531,7.13969039916992,0.128915131092072,1.09384369850159,251.0,2.35481786727905,0.650697648525238,5.30495119094849,0.0,0.201184466481209,2.13377785682678,0.0,3.0,0.0,3.89153861999512,0.0,1.98741912841797,0.0,2.53646850585938,0.0833333358168602,0.0,1.77448058128357,0.0,0.346225053071976,1.0,0.0,0.557809770107269,0.923852026462555,1.0,0.0,1.0,2.0,5.9572377204895,0.0,0.0,2.70160007476807,5.24792766571045,10.9675388336182,0.0,5.95959186553955,0.0,4.95233535766602,0.0,883.059997558594,1.04977834224701,3.45281791687012,0.0,0.0,22.4033718109131,0.0,0.0721687823534012,0.0,1.81507468223572,21.99338722229,0.465007752180099,0.0,34.1798667907715,0.0853449404239655,661.0,0.0,1.07149112224579,1185.62878417969,1.0,36.9275665283203,0.5,0.0,0.0,0.590678095817566,1404.53869628906,1.14471423625946,32.0934295654297,4.0,0.330229431390762,2047.37646484375,0.0,0.0,0.0,2.0,3.0,0.0,1982.95483398438,1.29161906242371,0.0,1575.23657226562,5.03355169296265,3.0,1.88988161087036,0.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,19.0,0.0,0.0,,0.0,1.0,0.0,1.0,0.0,1.0,0.145797193050385,1.0,1.0,2.57512259483337,0.0,8.31999969482422,8.83649921417236,-0.120427832007408,6.87156677246094,0.0,0.0,74.0,0.0696611776947975,6.36017322540283,0.0,0.0,2.20885157585144,3.0,0.0,0.0,0.0942852050065994,0.816229462623596,4.15471124649048,1.171875,-0.0235239528119564,5.83615779876709,0.21249720454216,0.0,5.49978685379028,0.00887194089591503,5.25353574752808,0.33001434803009,0.247525274753571,134.0,1.27638912200928,0.0,4.85184049606323,0.0,0.0,2.11804819107056,0.0,0.0,0.0,3.55030250549316,0.0,2.40331554412842,0.0,2.51580548286438,0.196418553590775,0.0,1.70147168636322,0.0,0.431443691253662,0.0,0.0,0.739593327045441,0.883088409900665,1.0,3.0,1.0,0.0,3.53277564048767,1.0,0.0,0.0,4.70043992996216,7.87578678131104,0.0,4.85597991943359,0.0,4.0163311958313,0.0,420.040008544922,0.564040184020996,3.16962599754333,0.0,0.0,20.2077178955078,0.0,0.0,0.0,2.59290361404419,19.5304851531982,0.123296104371548,0.0,30.9512157440186,0.0,213.0,0.0,1.63940167427063,1058.34155273438,0.0,27.1199321746826,0.5,0.0,0.0,0.989389538764954,1292.60656738281,0.0,18.1704959869385,0.0,0.54214209318161,1908.05334472656,0.0,0.0,0.0,0.0,1.0,0.0,1534.40808105469,1.27788615226746,0.0,976.58837890625,1.80720400810242,5.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,4.0,0.0,0.0,59.0,0.0,0.0,0.0,0.0,2.0,1.0,0.465965896844864,2.0,0.0,0.0,0.0,6.0,4.99156379699707,-0.445845037698746,0.0,0.0,0.0,20.0,0.371464520692825,2.80806040763855,0.0,0.0,0.577350258827209,3.20000004768372,0.0,0.0,0.0,0.288675129413605,0.288675129413605,3.0,-0.193221598863602,1.92166829109192,0.0,0.0,0.0,0.0346191860735416,1.39384686946869,0.0,0.0,29.0,0.20412415266037,0.0,0.288675129413605,0.0,0.0,0.102062076330185,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.649633347988129,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,4.72474479675293,0.0,2.65361380577087,0.0,1.97474491596222,0.0,114.040000915527,0.102062076330185,1.0,0.0,0.5,13.9738206863403,0.0,0.0,0.0,0.25,12.9699382781982,0.0,0.0,10.481086730957,0.0,31.0,0.0,0.0,67.4340057373047,0.0,5.32836771011353,0.5,0.0,0.0,0.0,58.8526954650879,0.25,1.0,0.0,0.0,53.4732856750488,0.0,0.0,0.0,1.0,0.0,0.0,38.9932022094727,0.0,0.0,12.0569543838501,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1H3,35.0,0.0,4.0,46.5299987792969,0.0,0.0,2.0,0.0,1.0,1.0,0.428665369749069,1.0,1.0,9.9319200515747,0.0,17.3553714752197,15.4578189849854,-0.195726826786995,15.5791988372803,0.0,0.0,106.0,-0.0870365798473358,9.97941780090332,3.59239459037781,0.0,4.3791937828064,7.51300716400146,1.0,0.0,0.0,1.66637456417084,6.63413238525391,3.85484838485718,0.123690098524094,8.96933937072754,0.0555555559694767,0.096225045621395,9.03979682922363,0.0194542463868856,7.57453918457031,0.0907718539237976,0.733301997184753,320.0,1.5047060251236,0.333333343267441,5.64626455307007,0.0,0.164266422390938,1.81020605564117,0.81649661064148,8.0,0.0,4.34582042694092,0.0,2.07993912696838,0.0,2.89583516120911,0.0,0.0,1.83991479873657,0.0,0.16666667163372,1.0,0.0,0.25,0.765391290187836,0.0,0.0,2.0,1.0,2.78208088874817,0.0,0.0,2.87174582481384,5.39231729507446,12.8574056625366,0.0,7.1542649269104,0.0,5.31753778457642,0.0,876.049987792969,0.816502928733826,3.59878826141357,0.0,0.0,38.7489128112793,0.0,0.0279508493840694,0.0,2.27206492424011,27.2318420410156,0.145252838730812,0.0,41.5739707946777,0.0232923738658428,876.0,0.0,1.59427058696747,1450.49975585938,0.0,47.3447151184082,0.5,0.0,0.0,0.945567429065704,1688.53015136719,0.0,41.5527610778809,1.0,0.489224970340729,2362.88891601562,0.0,0.0,0.0,1.0,2.0,0.0,2526.18823242188,1.70922160148621,0.0,2229.13525390625,0.91774445772171,10.0,0.25,0.0,1.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,17.0,,3.0,20.2299995422363,,0.0,,0.0,,0.75,0.0548681356012821,0.0,0.0,12.4071960449219,,9.55102062225342,9.09601211547852,-0.0177934914827347,11.3998241424561,,0.0,64.0,-0.00858548190444708,6.37700986862183,0.0,0.0,1.44017744064331,4.48148155212402,,0.0,0.0,0.538451671600342,2.34362530708313,2.26843094825745,-0.00100874260533601,5.32368564605713,0.0598527938127518,0.0,3.05891346931458,-4.63296273665037e-05,4.43315410614014,0.0423489958047867,0.164266422390938,151.0,0.491756230592728,0.0,3.60758376121521,0.0,0.0,0.650328814983368,0.0,9.0,,2.79330086708069,0.0,0.685604989528656,,1.37313032150269,0.0,0.0,0.885919213294983,0.0,0.185395404696465,0.0,,0.190371423959732,0.730737566947937,,0.0,2.0,0.0,2.38110160827637,,0.0,0.0,4.70043992996216,7.14336585998535,,4.21164083480835,,2.88317441940308,0.0,420.010009765625,0.220051839947701,1.9888436794281,0.0,0.0,13.7744693756104,0.0,0.0,0.0,1.3354606628418,14.3320922851562,0.0426901616156101,0.0,18.6641845703125,0.0,240.0,,0.861140131950378,761.106994628906,0.0,17.9962768554688,0.428571432828903,0.0,,0.345625728368759,861.534057617188,0.0,13.9962759017944,0.0,0.18893301486969,1113.91076660156,,0.0,0.0,,0.0,,1015.08331298828,0.0,,706.953125,0.0,10.0,0.0,0.0,0.0,,,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%29,19.0,0.0,4.0,41.8199996948242,0.0,0.0,0.0,0.0,1.0,1.0,0.2834792137146,4.0,1.0,0.5,0.0,12.0714282989502,10.7151784896851,-0.261209905147552,5.60977554321289,0.0,0.0,66.0,0.193345576524734,6.54091262817383,0.0,0.0,2.48169636726379,5.18559551239014,1.0,0.0,0.0,1.156653881073,3.17625427246094,3.27272725105286,-0.0716546773910522,5.9002366065979,0.020833333954215,0.0,3.96793818473816,-0.0173166077584028,4.63799905776978,0.0710051730275154,0.272165536880493,168.0,1.13498711585999,0.0,3.06608533859253,0.0,0.0,1.19711399078369,0.5,2.0,0.0,2.04672574996948,0.0,1.24140799045563,0.0,1.44879221916199,0.0,0.0,0.734461724758148,0.0,0.0555555559694767,0.0,0.0,0.205950379371643,0.905209958553314,0.0,0.0,3.0,0.0,4.38093566894531,0.0,0.0,0.0,4.80735492706299,8.95737648010254,0.0,4.45737600326538,0.0,3.29031252861023,0.0,659.030029296875,0.522541344165802,2.30096840858459,0.0,0.0,15.9089260101318,0.0,0.0,0.0,1.20593225955963,15.3286466598511,0.144337564706802,0.0,21.5455856323242,0.0,312.0,0.0,0.64602142572403,748.925903320312,0.0,20.8266448974609,0.5,0.0,0.0,0.362743228673935,828.868041992188,1.22054314613342,15.9928302764893,0.0,0.143960177898407,1095.64196777344,0.0,0.0,0.0,0.0,3.0,0.0,1026.84265136719,2.41710042953491,0.0,695.541809082031,6.93853282928467,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+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%29,20.0,0.0,0.0,,0.0,1.10520946979523,0.0,1.31037068367004,0.0,1.0,0.280997186899185,5.0,3.0,0.0,0.0,13.0666666030884,11.63782787323,-0.249642416834831,0.0,0.0,0.0,74.0,0.231188908219337,6.85839080810547,0.0,0.0,3.52830648422241,4.88842964172363,1.0,0.0,0.0612372420728207,2.10518193244934,4.06979179382324,3.22560000419617,-0.175473555922508,6.88073015213013,0.0580047480762005,0.288675129413605,4.62201547622681,0.048837698996067,4.98302030563354,0.146628126502037,0.665320515632629,182.0,2.49291849136353,0.0,3.11692237854004,0.0,0.144337564706802,2.29290461540222,0.0,0.0,0.0,1.90789639949799,0.0,2.24835228919983,0.0,1.49074363708496,0.117851130664349,1.0,0.716743171215057,0.0,0.126966953277588,1.0,0.0,0.31812247633934,0.800530791282654,1.0,0.0,0.0,0.0,1.19055080413818,1.0,0.0,1.21644043922424,4.90689039230347,10.4608125686646,0.0,5.41081285476685,0.0,5.17838335037231,0.0,814.059997558594,1.66592991352081,3.26831603050232,0.0,0.0,23.3421745300293,0.0,0.25,0.0,1.75066792964935,20.1949462890625,0.494389832019806,0.0,32.3356399536133,0.136930644512177,375.0,0.0,1.0059118270874,1070.0537109375,0.0,31.3670425415039,0.5,0.0,0.0,0.732898950576782,1219.33142089844,2.21366882324219,23.5804290771484,1.0,0.205664664506912,1677.45690917969,0.0,0.0,0.0,0.0,3.0,0.0,1375.05322265625,0.0,0.0,1131.64526367188,4.44104909896851,0.0,2.45559310913086,0.0,0.0,2.0,0.0,0.0,0.0
+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%29,21.0,0.0,4.0,67.120002746582,0.0,0.0,0.0,0.0,1.0,0.800000011920929,0.299844205379486,4.0,1.0,0.5,1.0,13.0666666030884,11.4222850799561,-0.271539956331253,5.60977554321289,0.0,0.0,70.0,0.20555567741394,7.07891750335693,0.0,0.0,2.28725790977478,5.91499996185303,1.0,0.0,0.0,1.10028660297394,3.68419766426086,3.5,-0.0877036303281784,6.1132230758667,0.020833333954215,0.0,3.985595703125,-0.0316442996263504,4.7760705947876,0.0756873562932014,0.19245009124279,197.0,1.44158387184143,0.0,3.79110765457153,0.0,0.0,2.15218544006348,0.5,2.0,0.0,2.12644124031067,0.0,1.83192503452301,0.0,1.65587031841278,0.0,0.0,0.803497314453125,0.0,0.0555555559694767,0.0,0.0,0.189678534865379,0.813110589981079,0.0,0.0,2.0,0.0,4.38093566894531,0.0,0.0,0.0,4.90689039230347,10.1821212768555,0.0,5.79449319839478,0.0,4.01505756378174,0.0,690.039978027344,0.550634443759918,3.09059166908264,0.0,0.0,23.036678314209,0.0,0.0,0.0,2.20429730415344,19.6682167053223,0.176776692271233,0.0,25.8851547241211,0.0,380.0,0.0,0.854770064353943,985.820251464844,0.0,29.505786895752,0.444444447755814,0.0,0.0,0.55296003818512,1092.86328125,1.08738040924072,21.6626148223877,0.0,0.246362522244453,1440.13098144531,0.0,0.0,0.0,0.0,2.0,0.0,1408.74438476562,2.24936532974243,0.0,1048.8349609375,6.31559371948242,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+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%29,44.0,0.0,6.0,62.1300010681152,0.0,0.0,0.0,1.0,1.0,1.0,0.423524558544159,7.0,2.0,3.43386721611023,0.0,23.2806129455566,20.353006362915,-0.223879605531693,12.9147500991821,0.0,0.0,138.0,-0.0263460818678141,12.5399312973022,1.15010142326355,0.0,5.39512586593628,9.66686534881592,1.0,0.0,0.0,3.15124535560608,8.64449882507324,5.9903998374939,0.110904671251774,12.3443546295166,0.0481125228106976,0.288675129413605,11.7879323959351,-0.155965179204941,9.11788082122803,0.106045968830585,0.788837313652039,520.0,2.16961765289307,0.200000002980232,7.56900882720947,0.0,0.117851130664349,2.81161236763,0.31622776389122,6.0,0.0,5.33018016815186,0.0,2.9533519744873,0.0,3.12817430496216,0.0,0.0,2.18633794784546,0.0,0.136082768440247,1.0,0.0,0.330804079771042,0.759441494941711,0.0,0.0,5.0,1.0,7.90559387207031,1.0,0.0,2.04899430274963,5.75488758087158,17.1222381591797,0.0,8.88699150085449,0.0,7.72060489654541,0.0,2434.05004882812,1.98922491073608,4.23605346679688,0.0,0.0,30.0433826446533,0.0,0.223606795072556,0.0,2.94691467285156,30.1869125366211,0.255401641130447,0.0,44.7647819519043,0.0500000007450581,1818.0,0.0,1.63872146606445,1854.10339355469,0.0,49.259334564209,0.5,0.0,0.0,0.856932818889618,2143.13427734375,3.35238170623779,49.8128623962402,2.0,0.502073585987091,3001.64086914062,0.0,0.0,0.0,1.0,6.0,0.0,3127.96044921875,7.29578018188477,0.0,2953.65161132812,11.8224210739136,7.0,2.41319155693054,0.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,10.0,0.0,3.0,72.2699966430664,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.09298737347126,0.0,0.0,1.65096366405487,0.0,7.11111116409302,6.85337114334106,-0.0189520716667175,5.85380077362061,0.0,0.0,42.0,-0.0267242919653654,4.19837713241577,0.0,0.0,1.47827804088593,2.72222232818604,1.0,0.0,0.0,0.760079681873322,1.55802857875824,1.70414197444916,-0.000209629492019303,3.87279200553894,0.0240562614053488,0.0,2.07593297958374,-0.0197017807513475,2.86036610603333,0.0385360643267632,0.16666667163372,67.0,0.342518478631973,0.0,1.81676292419434,0.0,0.0,0.306271016597748,0.0,3.0,0.0,1.33160018920898,0.0,0.298112750053406,0.0,0.504473328590393,0.0,0.0,0.0680413842201233,0.0,0.0680413842201233,0.0,0.0,0.20412415266037,0.612350344657898,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,4.16992521286011,4.83396482467651,0.0,2.53899097442627,0.0,1.81825315952301,0.25,217.029998779297,0.244108095765114,1.05158722400665,0.0,0.0,10.4944448471069,2.0,0.0,0.0,0.572996973991394,9.66446208953857,0.0215165745466948,0.0,13.3289251327515,0.0,84.0,0.0,0.32458508014679,417.245635986328,0.0,11.8823909759521,0.400000005960464,0.0,0.0,0.0909610167145729,452.955139160156,0.0,5.02445030212402,0.0,0.00621129991486669,567.394409179688,0.0,0.0,0.0,0.0,0.0,0.0,430.126800537109,0.0,0.0,150.62841796875,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,27.0,0.0,2.0,,0.0,0.5,1.0,1.41421353816986,1.0,0.800000011920929,0.467361837625504,3.0,1.0,4.35397911071777,0.0,16.3718814849854,14.7507123947144,-0.246836364269257,8.45763683319092,0.0,0.0,102.0,-0.0536391399800777,9.3760290145874,1.17203116416931,0.0,3.81979632377625,6.84000015258789,0.0,0.0,0.0559016987681389,2.32824087142944,4.62952470779419,4.4963264465332,0.114303968846798,9.22469139099121,0.0600526407361031,0.288675129413605,6.47435474395752,-0.071491114795208,6.75450992584229,0.072150856256485,0.636082768440247,305.0,1.63339912891388,0.0,4.782310962677,0.0,0.16666667163372,1.64580571651459,0.333333343267441,4.0,0.0,3.61370658874512,0.0,1.83555817604065,0.0,2.35476040840149,0.144337564706802,1.0,1.45804238319397,0.0,0.16666667163372,1.0,0.0,0.249296993017197,0.804473996162415,2.0,0.0,0.0,0.0,2.10257887840271,1.0,0.0,1.4622209072113,5.32192802429199,12.6985683441162,0.0,6.92963314056396,0.0,6.18760967254639,0.0,1301.06005859375,1.70994091033936,3.24919033050537,0.0,0.0,30.3416557312012,0.0,0.25,0.0,1.95267963409424,25.1389274597168,0.206168875098228,0.0,37.5021171569824,0.0589255653321743,802.0,0.0,1.24813079833984,1274.09997558594,1.0,35.7742614746094,0.444444447755814,0.0,0.0,0.681388914585114,1454.19665527344,1.5,32.7127952575684,0.0,0.350694715976715,1977.39721679688,0.0,0.0,0.0,1.0,4.0,0.0,1799.701171875,2.93766689300537,0.0,1717.74694824219,3.04879641532898,7.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0
+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%2C5-6H2,30.0,0.0,2.0,,0.0,0.0,2.0,0.0,0.0,0.800000011920929,0.554324805736542,0.0,1.0,5.15518665313721,0.0,15.3900003433228,14.2067422866821,-0.29144275188446,11.1995935440063,0.0,0.0,100.0,0.0519745349884033,8.84155368804932,1.74020218849182,0.0,4.40923833847046,5.78000020980835,0.0,0.0,0.0527046285569668,2.36467933654785,5.98170328140259,3.19113564491272,-0.0421551801264286,8.77575302124023,0.172675892710686,0.288675129413605,7.72555923461914,-0.0978613793849945,6.89256525039673,0.240140870213509,0.786957681179047,276.0,1.81168293952942,0.0,5.16132640838623,0.0,0.144337564706802,2.30941414833069,0.0,4.0,0.0,3.91432476043701,0.0,2.41049361228943,0.0,2.56596803665161,0.078567422926426,0.0,1.73054313659668,0.0,0.341384649276733,1.0,0.0,0.521960139274597,0.760765790939331,0.0,0.0,1.0,1.0,4.11402320861816,1.0,0.0,1.42066359519958,5.24792766571045,11.1354570388794,0.0,6.50082206726074,0.0,5.09187793731689,0.0,558.070007324219,0.779419720172882,3.95567321777344,0.0,0.0,40.0660972595215,0.0,0.0134987309575081,0.0,2.63085842132568,26.4794769287109,0.209694892168045,0.0,43.6569976806641,0.00449957698583603,684.0,0.0,1.58332753181458,1161.53796386719,2.0,48.1667518615723,0.444444447755814,0.0,0.0,0.923632979393005,1371.25012207031,0.0,43.877857208252,1.0,0.499780982732773,1948.89733886719,0.0,0.0,0.0,1.0,3.0,3.0,1829.86791992188,0.0,0.0,1454.82495117188,0.0,5.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0
+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%29,20.0,0.0,2.0,110.360000610352,0.0,0.0,0.0,0.0,1.0,0.800000011920929,0.446834176778793,1.0,1.0,3.30192732810974,0.0,13.0666666030884,11.4746913909912,-0.346990346908569,5.78095483779907,0.0,0.0,72.0,0.282069772481918,6.95352554321289,0.0,0.0,2.86154723167419,5.36507940292358,1.0,0.0,0.0,1.77216470241547,3.88553094863892,3.81096410751343,-0.266479015350342,6.66292095184326,0.0277777779847383,0.20412415266037,4.57359743118286,0.182552009820938,4.69251155853271,0.0401238948106766,0.348461717367172,198.0,0.914551973342896,0.94494080543518,3.25066614151001,0.0,0.102062076330185,0.938388526439667,0.94494080543518,4.0,0.0,2.24578189849854,0.0,0.918458342552185,0.0,1.40729701519012,0.0,0.0,0.541233360767365,0.0,0.0833333358168602,0.0,0.0,0.125,0.601914286613464,0.0,0.0,0.0,0.0,0.793700516223907,0.0,0.0,0.0,4.90689039230347,8.37303352355957,0.0,4.69895887374878,0.0,3.52357959747314,0.0,415.070007324219,0.576769828796387,2.2693989276886,0.16666667163372,0.0,24.9456043243408,1.0,0.0323152802884579,0.0,1.31902575492859,25.2246952056885,0.0768570229411125,0.0,30.9348983764648,0.0107717597857118,378.0,0.0,0.836329340934753,945.834899902344,0.0,31.6079387664795,0.444444447755814,0.0,0.0,0.424434900283813,1057.31604003906,0.0,25.9285545349121,0.0,0.152220711112022,1435.90881347656,1.0,0.0,0.0,2.0,0.0,0.0,1296.7421875,0.617213428020477,0.0,993.5869140625,0.696238338947296,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+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%29,45.0,0.0,6.0,26.0200004577637,0.0,0.333333343267441,3.0,1.41421353816986,0.0,0.857142865657806,0.530870735645294,0.0,1.0,6.87475109100342,0.0,20.7270412445068,18.8445701599121,-0.231393575668335,20.3441314697266,0.0,0.0,136.0,0.0137826073914766,12.4179229736328,0.0,0.0,4.55821561813354,9.0,1.0,1.0,0.0,1.92723095417023,7.69438123703003,4.54321002960205,-0.0387717559933662,11.3063735961914,0.0714328810572624,0.0,11.3360910415649,-0.0562202110886574,9.57447910308838,0.147059231996536,0.486467778682709,534.0,2.01674127578735,0.25,8.0888671875,0.0,0.0,2.89702010154724,0.0,6.0,0.0,6.43694400787354,0.0,3.62283039093018,0.0,4.1516056060791,0.0,0.0,2.75128197669983,0.0,0.206930264830589,0.0,1.0,0.482073456048965,0.822453916072845,2.0,0.0,2.0,1.0,10.8713521957397,1.0,0.0,0.0,5.70043992996216,15.4774780273438,0.0,8.70614337921143,0.0,6.79236841201782,0.0,1031.08996582031,0.99232703447342,4.88291597366333,0.267261236906052,0.0,52.1271514892578,0.0,0.0,0.16666667163372,3.45775604248047,35.8764953613281,0.194404438138008,0.0,55.3923835754395,0.0,1601.0,0.0,2.33010578155518,2032.32336425781,2.0,66.8488464355469,0.461538463830948,1.0,0.0,1.30397474765778,2418.95092773438,0.0,73.7549896240234,0.0,0.708503007888794,3443.98071289062,0.0,0.0,0.0,1.0,2.0,0.0,3753.93896484375,0.0,0.0,3420.6572265625,0.0,10.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,9.0,2.0,1.0,,0.0,0.333333343267441,0.0,0.0,0.0,0.666666686534882,0.282010853290558,0.0,1.0,1.65096366405487,0.0,7.11111116409302,6.69023466110229,-0.122748136520386,2.62074136734009,0.0,0.0,40.0,-0.139307796955109,4.30453062057495,0.0,0.0,1.04044008255005,3.23966932296753,1.0,0.0,0.0,0.5,1.05473780632019,2.0,0.0910447984933853,3.6421070098877,0.0192450098693371,0.0,1.04044008255005,0.0637135580182076,2.59263896942139,0.00962250493466854,0.16666667163372,69.0,0.184552550315857,0.0,1.80083346366882,0.0,0.0,0.146361693739891,0.0,3.0,0.0,1.25044357776642,0.0,0.10611267387867,0.0,0.451184451580048,0.0,0.0,0.235702261328697,0.0,0.102062076330185,0.0,0.0,0.0589255653321743,0.846967399120331,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.16992521286011,4.57369136810303,0.0,2.34381866455078,0.0,1.43925964832306,0.0,124.040000915527,0.120451420545578,0.805794417858124,0.577350258827209,0.0,10.8544330596924,0.0,0.0,0.0,0.421376675367355,10.1630182266235,0.0144337564706802,0.0,12.8826694488525,0.0,88.0,0.0,0.224254429340363,346.908172607422,0.0,10.9379043579102,0.400000005960464,0.0,1.0,0.055412694811821,370.574249267578,0.0,6.41173124313354,4.0,0.0182291343808174,438.279449462891,0.0,0.0,0.0,0.0,0.0,0.0,334.605285644531,0.0,0.0,156.071792602539,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,17.0,0.0,0.0,87.1600036621094,1.0,0.0,0.0,0.0,3.0,1.0,0.707244455814362,4.0,2.0,0.0,0.0,14.0,11.1902341842651,-0.682332277297974,2.0,0.0,0.0,60.0,0.625794887542725,6.4696741104126,0.0,0.0,2.51063656806946,6.47750854492188,1.0,0.0,0.0,1.50412690639496,3.20971894264221,5.48096895217896,-0.375981628894806,5.57618522644043,0.0,0.176776692271233,2.57801580429077,0.160854041576385,4.05002927780151,0.0,0.0,159.0,0.567122519016266,0.16666667163372,2.31682276725769,0.0,0.0,0.595967471599579,1.85314404964447,0.0,0.0,1.12076044082642,0.0,0.453180849552155,0.0,0.520220041275024,0.0,0.0,0.343443363904953,0.0,0.0,0.0,0.0,0.0,0.928976655006409,0.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,4.80735492706299,8.77592658996582,0.0,4.08839130401611,0.0,2.69294548034668,0.0,547.070007324219,0.358251690864563,1.61650276184082,0.0,1.5,23.8827476501465,0.0,0.0186432246118784,0.0,0.77428275346756,24.4017448425293,0.0,0.0,28.0992603302002,0.0,332.0,0.0,0.351152956485748,435.819030761719,0.0,24.308967590332,0.5,0.0,0.0,0.093300461769104,450.104888916016,1.06486093997955,20.3976039886475,1.0,0.0505434274673462,538.532897949219,0.0,0.0,0.0,1.0,1.0,0.0,507.818145751953,1.14297616481781,0.0,447.389221191406,2.42946577072144,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,4.0,0.0,0.0,37.2999992370605,0.0,0.0,0.0,0.0,0.0,0.5,0.19309838116169,1.0,2.0,0.0,0.0,6.0,5.154700756073,-0.112960740923882,0.0,0.0,0.0,22.0,0.0317592620849609,2.64273452758789,0.0,0.0,1.33333337306976,2.22222232818604,1.0,0.0,0.0,0.666666686534882,0.0,3.0,-0.015347714535892,2.48803377151489,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.333333343267441,24.0,0.229144126176834,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.651228606700897,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,3.58496260643005,3.56256866455078,0.0,1.53128433227539,0.0,1.08548259735107,0.0,91.0199966430664,0.222420245409012,0.36509120464325,0.0,0.0,7.54893827438354,0.0,0.0,0.0,0.0,5.66418409347534,0.0322748608887196,0.0,7.43865299224854,0.0,29.0,0.0,0.0,171.350662231445,0.0,5.32836771011353,0.333333343267441,0.0,0.0,0.0,160.023239135742,0.5,0.0,2.0,0.0,163.172256469727,0.0,1.0,0.0,1.0,1.0,0.0,87.1754302978516,0.0,0.0,0.0,2.82842707633972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1H3,45.0,0.0,4.0,67.870002746582,0.0,0.0,0.0,1.0,2.0,1.0,0.590445935726166,1.0,2.0,16.7580299377441,0.0,21.2403755187988,19.5622673034668,-0.346078157424927,17.7196140289307,0.0,0.0,150.0,0.0550541058182716,13.5594987869263,2.79049205780029,0.0,5.04940223693848,9.42768573760986,0.0,0.0,0.0228217728435993,1.98792779445648,8.18496227264404,4.85492658615112,-0.00748017523437738,12.3368816375732,0.156205251812935,0.117851130664349,11.3574256896973,0.042696014046669,10.6761751174927,0.142841443419456,0.690704941749573,740.0,1.6135162115097,0.25,8.74736404418945,0.0,0.126966953277588,2.05933499336243,0.934275984764099,14.0,0.0,6.94765663146973,0.0,2.18212008476257,0.0,4.18646287918091,0.0680413842201233,0.0,3.05641078948975,0.0,0.578977882862091,1.0,0.0,0.822353780269623,0.87953907251358,1.0,0.0,1.0,1.0,3.57736825942993,1.0,0.0,2.49804949760437,5.80735492706299,15.1631107330322,0.0,8.78829956054688,0.0,6.45910167694092,0.0,1645.06005859375,0.82171767950058,4.48398685455322,0.0,0.16666667163372,31.8178520202637,0.0,0.0510310381650925,0.0,2.94642210006714,33.8510971069336,0.164198160171509,0.0,50.0887145996094,0.0263272952288389,2231.0,0.0,1.88280165195465,1784.80627441406,0.0,52.2511749267578,0.5,0.0,0.0,0.90139901638031,2101.46508789062,0.0,44.5907783508301,1.0,0.539776146411896,2972.5234375,0.0,0.0,0.0,2.0,1.0,0.0,2934.44580078125,2.28453755378723,0.0,2515.52734375,1.67667174339294,17.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,49.0,0.0,6.0,95.9700012207031,0.0,0.0,1.0,0.0,3.0,0.875,1.03656268119812,2.0,2.0,4.53731298446655,0.0,27.24609375,23.3445701599121,-0.5497105717659,16.348331451416,0.0,0.0,156.0,0.0704896375536919,14.4337778091431,1.54431998729706,0.0,6.20348310470581,11.9234399795532,0.0,0.0,0.0,3.42946171760559,7.84810161590576,7.77520656585693,0.194837480783463,14.0560998916626,0.0481125228106976,0.288675129413605,10.9435710906982,-0.683186411857605,10.3331909179688,0.0817336365580559,1.0053938627243,724.0,1.52536106109619,1.19526600837708,7.70789813995361,0.0,0.144337564706802,1.61464357376099,2.51648926734924,6.0,0.0,6.11639213562012,0.0,1.80683732032776,1.0,4.14371347427368,0.0,0.0,2.80470061302185,0.0,0.136082768440247,1.0,0.0,0.276854544878006,0.885556697845459,0.0,0.0,2.0,0.0,9.6194190979004,0.0,0.0,1.7189462184906,5.95419645309448,16.8212966918945,0.0,9.02097034454346,0.0,6.38787317276001,0.0,1279.11999511719,0.889720618724823,4.08555507659912,0.0,0.608220219612122,49.0001564025879,0.0,0.0134987309575081,0.0,2.47410488128662,39.6269454956055,0.135352298617363,0.0,63.1279373168945,0.00449957698583603,2848.0,0.0,1.63108313083649,1591.83251953125,1.0,66.6871337890625,0.466666668653488,0.0,0.0,0.844091057777405,1843.15112304688,0.200000002980232,62.3091430664062,2.0,0.421808898448944,2533.02392578125,0.0,0.0,0.0,4.0,4.0,3.0,2661.71948242188,1.90837526321411,0.0,2440.25073242188,3.19724225997925,10.0,0.161164596676826,1.0,1.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,25.0,0.0,0.0,138.259994506836,1.0,0.0,0.0,0.0,4.0,0.800000011920929,0.866661727428436,4.0,2.0,0.685006737709045,1.0,19.0,14.8889055252075,-0.566419005393982,3.79021191596985,0.0,0.0,82.0,0.359758257865906,8.91836261749268,0.0,0.0,3.07915759086609,9.83364868164062,0.0,0.0,0.0,1.61782073974609,3.79847741127014,7.37279987335205,-0.214574784040451,7.3774790763855,0.0,0.176776692271233,4.12832593917847,-0.477301210165024,5.4974422454834,0.0,0.117851130664349,251.0,4.71259880065918,0.200000002980232,3.507000207901,0.0,0.0,5.73584890365601,1.92224907875061,0.0,0.0,2.22840571403503,0.0,5.20302581787109,0.0,1.44038736820221,0.0,0.0,0.83536410331726,0.0,0.0,0.0,0.0,0.0,0.968198120594025,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,5.24792766571045,13.9392910003662,0.0,9.76392078399658,0.0,9.78234958648682,0.0,1027.08996582031,2.54792833328247,7.77814102172852,0.0,1.31556057929993,41.552734375,0.0,0.335410207509995,0.0,4.95241498947144,38.9669189453125,0.0416666679084301,0.0,51.7453994750977,0.0,738.0,0.0,3.24008440971375,1081.07934570312,1.0,46.610107421875,0.444444447755814,0.0,0.0,1.84157657623291,1187.5966796875,0.793700516223907,44.8924179077148,2.0,0.96600329875946,1486.51208496094,0.0,0.0,0.0,2.0,4.0,0.0,1519.185546875,2.58456468582153,0.0,1433.15270996094,2.60027813911438,0.0,0.0,2.0,3.0,0.0,0.0,0.0,1.0
+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%2C1-2H3,65.0,0.0,5.0,61.2700004577637,0.0,0.0,1.0,1.15470051765442,4.0,1.0,1.50276494026184,2.0,4.0,7.47904920578003,0.0,28.994083404541,26.2503471374512,-1.14837682247162,19.9385013580322,0.0,0.0,196.0,0.592566967010498,16.9853496551514,3.47729253768921,0.0,7.37378025054932,11.6230964660645,0.0,0.0,0.0441941730678082,4.07515811920166,12.8745861053467,6.11248207092285,-0.322976619005203,16.5972805023193,0.177202343940735,0.436886727809906,18.3011455535889,0.309784680604935,13.3205003738403,0.289937257766724,0.834531307220459,942.0,2.29267644882202,0.474957138299942,11.2864789962769,0.0,0.0929462537169456,3.31564044952393,2.31107211112976,7.0,0.0,9.2979793548584,0.0,3.93529915809631,0.0,6.85424518585205,0.0680413842201233,0.0,5.41897201538086,0.5,0.442034065723419,2.0,0.0,0.912098109722137,0.79867160320282,0.0,0.0,0.0,3.0,8.31306457519531,2.0,0.0,3.70685505867004,6.16992521286011,19.422830581665,0.0,10.5228281021118,0.0,7.98457717895508,0.0,1876.14001464844,1.20629966259003,5.64628505706787,0.0,0.851422488689423,54.7201347351074,0.0,0.0471060611307621,0.0,4.06683444976807,47.707202911377,0.179244458675385,0.0,78.8950500488281,0.0140827810391784,4014.0,0.0,2.83736801147461,2296.22534179688,0.0,81.6365661621094,0.5,0.0,0.0,1.75611245632172,2801.42553710938,0.090909093618393,87.1247100830078,1.0,1.09714543819427,4218.4833984375,0.0,0.0,0.0,3.0,0.0,3.0,4579.76904296875,2.50188446044922,0.0,4301.78857421875,2.99214935302734,1.0,0.539404451847076,11.0,2.0,1.0,0.0,0.090909093618393,0.0
+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%29,44.0,3.0,5.0,149.059997558594,0.0,1.98270320892334,0.0,1.68179285526276,2.0,0.857142865657806,0.9834765791893,4.0,2.0,3.96540641784668,0.0,23.2806129455566,20.1898708343506,-0.835586965084076,6.484206199646,0.0,0.0,136.0,0.859729170799255,12.6899080276489,0.0,0.0,5.23882532119751,10.15625,1.0,0.0,0.0,2.62773132324219,8.22649955749512,5.9903998374939,-0.780903875827789,11.8160743713379,0.0389581173658371,0.20412415266037,11.8183107376099,0.325235694646835,9.34150123596191,0.0587199702858925,0.661163151264191,559.0,1.61584210395813,1.42381393909454,7.31070518493652,0.0,0.0833333358168602,2.03703379631042,1.35477125644684,4.0,0.0,5.62176132202148,0.0,2.33739638328552,0.0,3.29891395568848,0.0,0.0,1.94333922863007,0.0,0.151374712586403,0.0,0.0,0.245216801762581,0.848129153251648,0.0,0.0,1.0,0.0,5.50270652770996,1.0,0.0,0.0,5.75488758087158,15.4010343551636,0.0,8.21883106231689,0.0,5.96617937088013,0.0,1323.11999511719,0.876264572143555,4.00885057449341,0.0,0.090909093618393,39.5745086669922,0.0,0.0323152802884579,0.0,2.58945727348328,40.5504531860352,0.159439206123352,0.0,53.8659400939941,0.00932861771434546,1884.0,0.0,1.67014670372009,1797.48583984375,0.0,61.153377532959,0.461538463830948,0.0,0.0,0.798663198947906,2083.26831054688,0.777872085571289,66.054069519043,2.0,0.402688026428223,2938.35815429688,1.0,0.0,0.0,3.0,1.0,0.0,3087.08203125,2.0413646697998,0.0,2934.80493164062,5.78296089172363,5.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,19.0,0.0,1.0,20.3099994659424,0.0,0.0,1.0,0.0,0.0,0.75,0.251544624567032,2.0,1.0,6.40992593765259,0.0,12.0714282989502,10.5520420074463,-0.114660739898682,6.68071794509888,0.0,0.0,64.0,-0.0649284422397614,6.66390228271484,0.0,0.0,1.88995587825775,5.77777767181396,0.0,0.0,0.0,0.846813380718231,3.36791276931763,3.27272725105286,0.0821291282773018,5.60498952865601,0.0320750139653683,0.0,3.96710610389709,-0.018947271630168,4.26497745513916,0.0143443830311298,0.245234087109566,149.0,0.842932224273682,0.0,3.45724487304688,0.0,0.0,1.24959719181061,0.0,5.0,0.0,2.22925329208374,0.0,1.35759699344635,0.0,0.95085734128952,0.0,0.0,0.589024305343628,0.0,0.102062076330185,0.0,0.0,0.0589255653321743,0.783652007579803,0.0,0.0,0.0,0.0,1.5,1.0,0.0,0.0,4.80735492706299,9.16056346893311,0.0,5.13025808334351,0.0,3.59393000602722,0.0,602.030029296875,0.461833924055099,2.16240191459656,0.0,0.0,22.8472099304199,0.0,0.0,0.0,1.51186549663544,16.7823848724365,0.104700192809105,0.0,21.6682224273682,0.0,296.0,0.0,0.900659799575806,850.168762207031,1.0,25.370813369751,0.428571432828903,0.0,0.0,0.289362192153931,938.564208984375,0.5,24.3980274200439,1.0,0.150499880313873,1197.02795410156,0.0,0.0,0.0,1.0,3.0,0.0,1200.06713867188,2.60297131538391,0.0,1026.28942871094,2.88449907302856,6.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0
+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%29,15.0,0.0,3.0,46.5299987792969,0.0,0.0,1.0,0.0,1.0,1.0,0.397545427083969,1.0,1.0,2.33481526374817,0.0,11.0769233703613,9.8449354171753,-0.165969803929329,7.61591911315918,0.0,0.0,60.0,-0.149943381547928,6.09222412109375,0.0,0.0,1.64910209178925,5.02422142028809,1.0,0.0,0.0,1.09929239749908,2.01554727554321,3.70370364189148,0.153265193104744,5.62678480148315,0.0240562614053488,0.0,2.54828882217407,-0.0542883723974228,3.72395634651184,0.0611544251441956,0.117851130664349,155.0,0.613013684749603,0.5,2.70435452461243,0.0,0.0,0.746724545955658,0.666666686534882,3.0,0.0,2.00735235214233,0.0,0.744565606117249,0.0,1.305624127388,0.0,0.0,0.440141081809998,0.0,0.0680413842201233,0.0,0.0,0.184195280075073,0.735369265079498,0.0,0.0,1.0,0.0,2.18224716186523,0.0,0.0,0.0,4.70043992996216,7.83676099777222,0.0,4.07906436920166,0.0,3.02866840362549,0.0,328.040008544922,0.4567950963974,1.7232232093811,0.0,0.0,23.0361614227295,0.0,0.0,0.0,1.14091062545776,16.2801055908203,0.0340206921100616,0.0,23.3384037017822,0.0,266.0,0.0,0.62962019443512,647.093994140625,0.0,21.4486885070801,0.5,0.0,0.0,0.338086396455765,709.633483886719,0.0,15.8997507095337,1.0,0.0813190042972565,898.19140625,0.0,0.0,0.0,1.0,2.0,0.0,783.669677734375,1.27788615226746,0.0,507.055877685547,1.70914804935455,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,15.0,0.0,0.0,83.870002746582,0.0,0.0,0.0,0.81649661064148,0.0,1.0,0.329452127218246,1.0,0.0,1.31037068367004,0.0,10.0833330154419,9.13782787322998,-0.152269244194031,2.94168281555176,0.0,0.0,56.0,-0.0802217423915863,5.66390228271484,0.0,0.0,1.94407677650452,4.296875,1.0,0.0,0.0288675129413605,0.84120112657547,2.91585254669189,2.25,0.165720090270042,4.91503524780273,0.0621898733079433,0.0,3.52169752120972,-0.0880926698446274,3.71449995040894,0.0674257501959801,0.287863373756409,109.0,0.610594511032104,0.721124768257141,2.96512889862061,0.0,0.0,0.77232825756073,0.0,0.0,0.0,1.96538686752319,0.0,0.638434052467346,1.0,0.977339208126068,0.096225045621395,0.0,0.250682771205902,0.5,0.219821989536285,0.0,0.0,0.322104275226593,0.923176229000092,1.0,0.0,0.0,0.0,0.5,1.0,0.0,0.0,4.58496236801147,6.59691476821899,0.0,3.43890500068665,0.0,2.29596590995789,0.0,493.059997558594,0.274059772491455,1.54469537734985,0.0,0.0,15.4033708572388,0.0,0.0,0.0,0.978368282318115,14.4361352920532,0.0653902590274811,0.0,19.4878330230713,0.0,193.0,0.0,0.458048462867737,459.26708984375,2.0,18.183126449585,0.5,0.0,0.0,0.147138029336929,516.851135253906,0.0,16.5980396270752,0.0,0.0412522330880165,682.207336425781,0.0,0.0,0.0,2.0,6.0,0.0,559.824462890625,0.908560276031494,0.0,384.848175048828,1.15470051765442,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,14.0,0.0,2.0,12.0299997329712,,0.0,,0.0,,1.0,0.0349450334906578,0.0,0.0,13.9952611923218,,9.55102062225342,8.93287467956543,-0.0157572962343693,8.07939052581787,0.0,0.0,62.0,-0.00495727034285665,6.44948959350586,0.0,0.0,0.813052535057068,5.02422142028809,,0.0,0.0,0.40824830532074,1.27903914451599,3.0,0.00224458891898394,5.24377393722534,0.0641500279307365,0.0,1.57908487319946,0.000875008758157492,4.11615657806396,0.0320750139653683,0.0,174.0,0.27578341960907,0.0,3.31708836555481,0.0,0.0,0.359116762876511,0.0,10.0,,2.63299322128296,0.0,0.364411175251007,,1.23148417472839,0.0,0.0,0.833333313465118,0.0,0.20412415266037,0.0,0.0,0.144337564706802,0.814537286758423,1.0,0.0,0.0,0.0,0.5,,0.0,0.0,4.70043992996216,7.27350282669067,,4.32136726379395,,2.85705089569092,0.0,469.010009765625,0.16666667163372,1.83625328540802,0.0,0.0,13.3599882125854,0.0,0.0,0.0,1.20963907241821,14.3323707580566,0.0,0.0,17.6647415161133,0.0,264.0,,0.78468644618988,739.75537109375,0.0,14.664740562439,0.5,0.0,0.0,0.286372244358063,814.43408203125,0.0,10.3323707580566,0.0,0.160375073552132,995.543273925781,,0.0,0.0,,0.0,,833.965148925781,0.0,,588.9658203125,0.0,12.0,0.0,0.0,0.0,0.0,,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%2C1-2H3,35.0,2.0,3.0,,0.0,0.5,0.0,0.0,1.0,0.833333313465118,0.653690218925476,2.0,0.0,6.34884834289551,0.0,18.3402652740479,16.3804683685303,-0.525439500808716,10.6419916152954,0.0,0.0,114.0,0.308598518371582,10.2320175170898,3.92956805229187,0.0,4.7294659614563,7.2664361000061,1.0,0.0,0.0,2.93835973739624,7.45267724990845,4.5211181640625,-0.154609903693199,10.3380937576294,0.0470227859914303,0.449778437614441,9.36271095275879,0.0988806784152985,7.35629510879517,0.0348516218364239,0.859116733074188,385.0,1.84633195400238,0.0,5.85534620285034,0.0,0.19245009124279,2.38298010826111,0.16666667163372,7.0,0.0,4.32631683349609,0.0,2.44432497024536,0.0,2.51549935340881,0.0,0.0,1.97535037994385,0.0,0.185395404696465,2.0,0.0,0.151623263955116,0.744497060775757,0.0,0.0,2.0,2.0,2.06597971916199,0.0,0.0,3.10140132904053,5.45943164825439,12.0025844573975,0.0,6.57369041442871,0.0,5.12041521072388,0.0,982.070007324219,0.895032346248627,3.36422657966614,0.0,0.0,28.7750473022461,0.0,0.0432965308427811,0.0,2.23994755744934,26.4063720703125,0.329681694507599,0.0,44.1802024841309,0.0537914335727692,1064.0,0.0,1.30102252960205,1252.76318359375,1.0,40.0668334960938,0.454545468091965,0.0,0.0,0.637437582015991,1471.69982910156,0.5,41.258659362793,2.0,0.396878212690353,2098.84814453125,0.0,0.0,0.0,0.0,2.0,3.0,2240.36352539062,3.09901428222656,0.0,1944.37084960938,2.95115184783936,5.0,1.0,0.0,0.0,0.0,0.0,0.16666667163372,0.0
+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%2C1-2H3,49.0,0.0,6.0,95.9700012207031,0.0,0.0,1.0,0.0,3.0,1.0,1.03641247749329,2.0,2.0,4.66856145858765,0.0,27.24609375,23.3445701599121,-0.550332844257355,16.4123420715332,0.0,0.0,156.0,0.0694577023386955,14.4337778091431,1.43458831310272,0.0,6.19452524185181,11.9234399795532,0.0,0.0,0.0,3.42946171760559,7.90492391586304,7.77520656585693,0.209552764892578,14.0560998916626,0.0481125228106976,0.288675129413605,11.1113996505737,-0.626372039318085,10.3176755905151,0.0817336365580559,1.0053938627243,762.0,1.51725947856903,1.19526600837708,7.77300024032593,0.0,0.144337564706802,1.67334222793579,2.51648926734924,6.0,0.0,6.14559459686279,0.0,1.86251759529114,1.0,3.8761990070343,0.0,0.0,2.85740089416504,0.0,0.136082768440247,1.0,0.0,0.276854544878006,0.868807017803192,0.0,0.0,2.0,0.0,9.3962516784668,0.0,0.0,1.5843665599823,5.95419645309448,16.8212966918945,0.0,9.02097034454346,0.0,6.38787317276001,0.0,1279.11999511719,0.889720618724823,4.06935214996338,0.0,0.608220219612122,49.0001564025879,0.0,0.0134987309575081,0.0,2.53913331031799,39.6269454956055,0.135352298617363,0.0,63.1279373168945,0.00449957698583603,2924.0,0.0,1.62229692935944,1589.17639160156,1.0,66.6871337890625,0.5,0.0,0.0,0.777594983577728,1839.18078613281,0.200000002980232,63.9287872314453,2.0,0.443226933479309,2525.96899414062,0.0,0.0,0.0,4.0,4.0,3.0,2651.53637695312,1.93160939216614,0.0,2416.46362304688,3.16729068756104,10.0,0.149071201682091,1.0,1.0,0.0,0.0,0.0,0.0
+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%29,30.0,0.0,3.0,52.9000015258789,0.0,0.0,1.0,0.5,0.0,1.0,0.409995883703232,3.0,2.0,6.41050004959106,0.0,18.0499992370605,15.1209554672241,-0.245332449674606,12.629186630249,0.0,0.0,92.0,0.0765572935342789,9.54444217681885,0.0,0.0,2.72371745109558,9.1065092086792,1.0,0.0,0.0,1.22447776794434,4.30002307891846,5.05785131454468,-0.0837278589606285,7.86549377441406,0.0240562614053488,0.0,6.31482791900635,0.0726971924304962,6.23383712768555,0.0447789765894413,0.252697080373764,250.0,1.15082085132599,0.16666667163372,4.74863576889038,0.0,0.0,1.68115019798279,0.0,3.0,0.0,3.86135578155518,0.0,2.12728905677795,0.0,2.59209585189819,0.0,0.0,1.44309151172638,0.0,0.0680413842201233,0.0,0.0,0.135508760809898,0.695785462856293,0.0,0.0,2.0,0.0,3.83851957321167,1.0,0.0,0.0,5.32192802429199,12.944260597229,0.0,7.25168132781982,0.0,4.7013840675354,0.0,1301.05004882812,0.503632485866547,3.31982350349426,0.0,0.0,29.98166847229,0.0,0.0,0.0,2.22554612159729,23.4468479156494,0.088229551911354,0.0,30.7475833892822,0.0,777.0,0.0,1.53277182579041,1321.29565429688,0.0,37.5338325500488,0.5,0.0,0.0,0.855477392673492,1494.05212402344,0.412740916013718,38.8378868103027,2.0,0.431746631860733,1992.24499511719,0.0,0.0,0.0,1.0,4.0,0.0,2230.36181640625,4.80700492858887,0.0,2142.54907226562,3.88363003730774,4.0,0.0,2.0,4.0,1.0,0.0,0.0,0.0
+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%2C1-6H3,30.0,0.0,2.0,,0.0,0.0,0.0,0.0,1.0,1.0,0.264223396778107,6.0,0.0,8.41708183288574,0.0,18.3402652740479,16.3280620574951,-0.130347147583961,12.8862371444702,0.0,0.0,112.0,-0.121629260480404,10.2362022399902,1.89226973056793,0.0,3.62196135520935,7.71349859237671,0.0,0.0,0.0,2.78463673591614,5.3214430809021,5.86419773101807,0.126548826694489,10.4437265396118,0.0582068078219891,0.288675129413605,5.6287989616394,0.00228667072951794,6.8190450668335,0.11590538173914,0.433012694120407,437.0,2.30519413948059,0.0,5.80455541610718,0.0,0.144337564706802,3.06555581092834,0.0,4.0,0.0,3.79928302764893,0.0,2.87281560897827,0.0,2.91221451759338,0.0,1.0,1.50770425796509,0.0,0.151374712586403,1.0,0.0,0.284787505865097,0.641213655471802,0.0,0.0,2.0,1.0,2.26617860794067,1.0,0.0,1.05421149730682,5.45943164825439,15.2253408432007,0.0,8.71005249023438,0.0,8.23207950592041,0.0,2674.02001953125,2.23130679130554,4.46923065185547,0.0,0.0,23.1344566345215,0.0,0.25,0.0,3.48198366165161,24.1627388000488,0.25,0.0,34.8269233703613,0.0833333358168602,1212.0,0.0,2.00089740753174,1496.17565917969,3.0,31.2182064056396,0.5,0.0,0.0,1.47243213653564,1686.07958984375,2.28930640220642,27.4982776641846,0.0,0.670631468296051,2265.7607421875,0.0,0.0,0.0,0.0,9.0,0.0,2097.32397460938,9.43001556396484,0.0,1786.96923828125,6.22988271713257,4.0,1.95061111450195,3.0,4.0,0.0,0.0,0.0,0.0
+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%29,20.0,0.0,0.0,84.2699966430664,0.0,4.0612621307373,1.0,0.0,0.0,0.800000011920929,0.453916877508163,3.0,1.0,0.142857149243355,0.0,14.0625,12.1817979812622,-0.367327481508255,1.63976919651031,0.0,0.0,76.0,0.345910608768463,7.46465682983398,0.81649661064148,0.0,2.39749026298523,6.07438039779663,0.0,1.0,0.0,1.90403020381927,3.52449893951416,4.81663513183594,-0.34142929315567,7.05489540100098,0.020833333954215,0.25,3.75694727897644,0.174907580018044,4.63336229324341,0.0433563962578773,0.0,214.0,0.906518399715424,0.0,3.63458013534546,0.0,0.0,1.14153695106506,0.0,0.0,0.0,2.39183592796326,0.0,1.02706205844879,0.0,1.90850913524628,0.0,0.0,0.875172734260559,0.0,0.0680413842201233,1.0,1.0,0.164266422390938,0.875072181224823,4.0,0.0,0.0,1.0,1.5,0.0,0.0,0.94494080543518,5.0,10.3901281356812,0.0,5.5685772895813,0.0,4.39143514633179,0.0,849.070007324219,1.04173386096954,2.19350671768188,0.968096256256104,0.0,25.8726825714111,0.0,0.125,0.0,1.47768831253052,19.7797756195068,0.0,0.0,30.235387802124,0.0,456.0,0.0,0.838843941688538,965.335815429688,2.0,26.4238719940186,0.444444447755814,1.0,0.0,0.592630088329315,1074.71862792969,0.595275402069092,28.9024486541748,0.0,0.202830567955971,1408.24291992188,0.0,0.0,0.0,0.0,4.0,0.0,1277.3681640625,1.76032793521881,0.0,1132.23889160156,2.13413596153259,0.0,1.56827390193939,0.0,1.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,15.0,0.0,0.0,110.959999084473,1.0,0.0,0.0,0.0,2.0,0.800000011920929,0.323851048946381,3.0,0.0,2.70865225791931,2.0,14.0,10.8639612197876,-0.247291162610054,0.0,0.0,0.0,56.0,0.179173097014427,6.6819806098938,0.0,0.0,1.43566012382507,8.31999969482422,0.0,0.0,0.0,0.926776707172394,2.31066012382507,7.03999996185303,-0.112907931208611,5.12132024765015,0.0,0.176776692271233,1.73299515247345,-0.0558276250958443,3.3409903049469,0.0,0.0,180.0,3.29203581809998,0.0,2.56066012382507,0.0,0.0,4.97582483291626,0.0,0.0,0.0,1.24371838569641,0.0,4.23374700546265,0.0,0.728553414344788,0.0,0.0,0.426776707172394,0.0,0.0,0.0,0.0,0.0,0.787085592746735,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.80735492706299,12.3679056167603,0.0,10.1785268783569,0.0,10.1363344192505,0.0,842.059997558594,2.19089031219482,7.97686815261841,0.0,0.5,39.5826110839844,0.0,0.335410207509995,0.0,6.64284229278564,35.3139381408691,0.0,0.0,42.5378799438477,0.0,356.0,0.0,4.66457080841064,974.154479980469,0.0,35.5415649414062,0.444444447755814,0.0,0.0,3.33097386360168,1006.76617431641,0.381571412086487,32.2320251464844,0.0,2.44410824775696,1127.88452148438,0.0,0.0,0.0,0.0,8.0,0.0,1077.31469726562,3.74262523651123,0.0,950.176452636719,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,1.0
+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%29,40.0,0.0,5.0,49.4099998474121,0.0,0.0,0.0,1.0,0.0,0.857142865657806,0.322954326868057,6.0,2.0,6.37440586090088,0.0,22.2908096313477,19.4827632904053,-0.165367648005486,15.0729455947876,0.0,0.0,132.0,-0.0327445641160011,12.1124105453491,1.4898396730423,0.0,4.82877683639526,9.46745586395264,0.0,0.0,0.0,3.02683663368225,7.25403928756714,6.26086950302124,0.110887348651886,11.911205291748,0.0518340393900871,0.288675129413605,9.82612419128418,-0.0961226150393486,8.60481262207031,0.0936713963747025,0.635670959949493,538.0,2.01114583015442,0.200000002980232,6.88243389129639,0.0,0.117851130664349,2.46924066543579,0.0,7.0,0.0,5.08890151977539,0.0,2.59573793411255,0.0,3.20279884338379,0.0,0.0,2.118647813797,0.0,0.151374712586403,1.0,0.0,0.282404571771622,0.758459031581879,1.0,0.0,5.0,1.0,5.44454526901245,1.0,0.0,1.81689918041229,5.70043992996216,16.5122680664062,0.0,8.94314670562744,0.0,7.67917585372925,0.0,2375.0400390625,1.94124782085419,4.18027067184448,0.0,0.0,28.268913269043,0.0,0.223606795072556,0.0,2.80828523635864,28.5227279663086,0.211340844631195,0.0,42.1005973815918,0.0559016987681389,1705.0,0.0,1.67344260215759,1784.17150878906,0.0,44.2630577087402,0.461538463830948,0.0,0.0,0.956637501716614,2045.17150878906,2.4500949382782,43.6504020690918,2.0,0.519754827022552,2818.32080078125,0.0,0.0,0.0,2.0,6.0,0.0,2852.98608398438,8.10866832733154,0.0,2658.35693359375,8.51844596862793,7.0,2.28942847251892,1.0,1.0,0.0,0.0,0.0,0.0
+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%29,28.0,0.0,4.0,83.6399993896484,0.0,0.16666667163372,0.0,0.0,2.0,0.857142865657806,0.545628249645233,2.0,2.0,7.10457706451416,0.0,18.3402652740479,15.9493827819824,-0.497649103403091,13.166036605835,0.0,0.0,106.0,0.366854697465897,10.5628814697266,0.0,0.0,2.29958534240723,9.33333301544189,2.0,0.0,0.0,1.47839784622192,3.61627101898193,6.57439422607422,-0.153221637010574,9.36215782165527,0.0555555559694767,0.0,4.28365278244019,0.0559629127383232,6.84043979644775,0.0639632046222687,0.0,458.0,0.624083042144775,0.125,5.57426118850708,0.0,0.0,0.76693993806839,1.07456994056702,8.0,0.0,4.02635478973389,0.0,0.719523727893829,0.0,2.68086767196655,0.0,0.0,1.54020321369171,0.0,0.16666667163372,0.0,0.0,0.260110020637512,0.70957213640213,0.0,0.0,1.0,0.0,3.73671245574951,0.0,0.0,0.0,5.45943164825439,12.2241535186768,0.0,6.50499582290649,0.0,4.43130016326904,0.0,1059.06005859375,0.465428918600082,2.66047382354736,0.0,0.16666667163372,25.8178520202637,0.0,0.0,0.0,1.70881175994873,25.6572933197021,0.0,0.0,35.0917282104492,0.0,1221.0,0.0,1.01166152954102,1154.24035644531,0.0,31.6538467407227,0.461538463830948,0.0,0.0,0.466844409704208,1284.85107421875,0.0769230797886848,31.0374031066895,0.0,0.20211660861969,1644.35974121094,0.0,0.0,0.0,0.0,1.0,0.0,1527.96325683594,2.5582754611969,0.0,1334.82568359375,2.26892328262329,11.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0
+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%2C1H3,28.0,0.0,0.0,,0.0,0.0,0.0,0.0,2.0,1.0,0.743053436279297,1.0,1.0,15.9496774673462,0.0,22.0416660308838,17.7862453460693,-0.245461076498032,9.08999061584473,0.0,0.0,106.0,-0.271552234888077,11.55774974823,0.0,0.0,2.53502583503723,13.2366228103638,3.0,0.0,0.0555555559694767,1.08861255645752,3.32755064964294,9.33333301544189,0.193350970745087,9.35451412200928,0.0817654132843018,0.0,3.77308320999146,-0.0558077432215214,7.17444276809692,0.0768247172236443,0.310875236988068,669.0,0.792209148406982,1.18558597564697,4.915123462677,0.0,0.0,0.89466255903244,2.21305155754089,0.0,0.0,3.22343325614929,0.0,0.784355700016022,0.0,1.98290681838989,0.096225045621395,0.0,1.21033012866974,0.0,0.248005643486977,0.0,0.0,0.302175432443619,0.679792821407318,0.0,0.0,0.0,0.0,4.32963848114014,0.0,0.0,0.0,5.58496236801147,14.8610677719116,0.0,9.37305450439453,0.0,6.68467664718628,0.0,2812.06005859375,0.434377789497375,4.4690318107605,0.0,0.25,28.6468143463135,0.0,0.0,0.0,2.88983988761902,26.6567363739014,0.0723477751016617,0.0,33.7595710754395,0.0,1888.0,0.0,1.71282732486725,1141.31848144531,4.0,34.8611717224121,0.5,0.0,0.0,0.997945070266724,1210.48791503906,0.0,28.5377655029297,1.0,0.587372779846191,1412.19299316406,0.0,0.0,0.0,1.0,3.0,0.0,1283.88391113281,2.17354345321655,0.0,1117.74987792969,0.3462053835392,0.0,0.0,14.0,12.0,0.0,0.0,0.0,0.0
+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%2C1-5H3,28.0,2.0,3.0,,1.0,0.5,0.0,1.0,3.0,0.800000011920929,0.630293905735016,5.0,0.0,0.814325273036957,0.0,17.0526313781738,14.4662551879883,-0.594588577747345,3.68766331672668,0.0,0.0,90.0,0.608582198619843,8.97400569915771,0.0,0.0,3.41257619857788,7.69526624679565,0.0,0.0,0.0,1.75290930271149,4.89655876159668,4.79500532150269,-0.537240862846375,7.73685073852539,0.0144337564706802,0.176776692271233,4.87741279602051,0.347196072340012,6.28090620040894,0.0267812851816416,0.0833333358168602,263.0,2.28161263465881,0.0,4.54519605636597,0.0,0.0,2.32910418510437,0.0,1.0,0.0,2.89340496063232,0.0,1.64248430728912,0.0,2.20523023605347,0.0,0.0,1.25327742099762,0.0,0.0680413842201233,0.0,0.0,0.155437618494034,0.808659493923187,0.0,0.0,0.0,0.0,1.5,1.0,0.0,0.0,5.24792766571045,13.6243352890015,0.0,8.54900932312012,0.0,6.87244129180908,0.0,1179.07995605469,1.25119972229004,4.94086647033691,0.0,1.5,34.1815376281738,0.0,0.111803397536278,0.0,2.33266687393188,34.3502769470215,0.0223606806248426,0.0,43.5255737304688,0.0,714.0,0.0,1.20343482494354,1015.37396240234,0.0,40.5818176269531,0.444444447755814,0.0,0.0,0.83614456653595,1133.75158691406,1.49018824100494,37.3143653869629,1.0,0.445198744535446,1499.4052734375,0.0,0.0,0.0,0.0,5.0,0.0,1531.06286621094,3.64281344413757,0.0,1379.46630859375,3.75565123558044,2.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0
+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%2C1-3H3,34.0,0.0,4.0,57.1199989318848,0.0,0.0,0.0,0.0,3.0,0.833333313465118,0.578891754150391,3.0,2.0,10.1172294616699,0.0,19.3263893127441,16.6564903259277,-0.294385731220245,15.3845834732056,0.0,0.0,110.0,-0.0486200042068958,11.16823387146,0.0,0.0,2.97524309158325,10.0957336425781,0.0,0.0,0.0,1.07690334320068,4.52046394348145,5.5,0.0168191213160753,9.1456241607666,0.0555555559694767,0.0,6.08625745773315,0.157876223325729,7.71204233169556,0.072648748755455,0.337673097848892,411.0,1.01732325553894,0.0,5.96514940261841,0.0,0.0,1.24769401550293,0.825481832027435,8.0,0.0,4.72638130187988,0.0,1.31916546821594,0.0,2.80187892913818,0.0,0.0,1.79787456989288,0.0,0.16666667163372,0.0,0.0,0.249296993017197,0.869755446910858,0.0,0.0,3.0,0.0,5.47991371154785,0.0,0.0,0.0,5.52356195449829,13.4061155319214,0.0,7.13197898864746,0.0,4.82536888122559,0.0,1343.05004882812,0.475062340497971,3.31057119369507,0.0,0.57235711812973,26.4578647613525,0.0,0.0,0.0,2.13542151451111,26.7122039794922,0.0889378562569618,0.0,34.2655754089355,0.0,1234.0,0.0,1.35917091369629,1334.69348144531,0.0,38.7602233886719,0.454545468091965,0.0,0.0,0.665517926216125,1515.681640625,0.355689316987991,37.5345993041992,1.0,0.344294875860214,1997.73583984375,0.0,0.0,0.0,1.0,2.0,0.0,2086.00805664062,4.28682947158813,0.0,1840.04382324219,4.02949333190918,10.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0
+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%2C1-4H3,25.0,2.0,3.0,,1.0,0.5,0.0,0.0,4.0,0.800000011920929,0.703675091266632,4.0,0.0,0.766309440135956,0.0,16.0555553436279,13.5960121154785,-0.591143727302551,4.24583578109741,0.0,0.0,84.0,0.528901278972626,8.56332206726074,0.0,0.0,2.90192127227783,7.55555534362793,0.0,0.0,0.0,1.5391491651535,4.04285860061646,4.89795923233032,-0.573728740215302,7.22399759292603,0.0144337564706802,0.176776692271233,4.09754276275635,0.481390625238419,5.762855052948,0.0219913199543953,0.0,246.0,1.9523332118988,0.0,4.08243799209595,0.0,0.0,1.91710007190704,0.0,1.0,0.0,2.90325617790222,0.0,1.33725345134735,0.0,2.05535864830017,0.0,0.0,1.38643383979797,0.0,0.0680413842201233,0.0,0.0,0.144337564706802,0.801019847393036,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,5.16992521286011,12.5853700637817,0.0,8.03929996490479,0.0,6.29980134963989,0.0,919.080017089844,1.08899080753326,4.40957260131836,0.0,1.85314404964447,33.596019744873,0.0,0.111803397536278,0.0,1.98976969718933,33.5159034729004,0.0,0.0,41.8570594787598,0.0,624.0,0.0,1.13548028469086,857.450866699219,0.0,37.747444152832,0.444444447755814,0.0,0.0,0.719065248966217,950.493347167969,0.82765132188797,34.4238166809082,3.0,0.464937120676041,1238.54113769531,0.0,0.0,0.0,0.0,3.0,0.0,1234.77587890625,2.711505651474,0.0,1109.45446777344,2.74012207984924,1.0,0.0,1.0,2.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,11.0,0.0,0.0,45.060001373291,0.0,0.0,0.0,0.25,1.0,1.0,0.393509566783905,3.0,1.0,3.38654565811157,0.0,13.0,10.1044483184814,-0.335675239562988,1.85053586959839,0.0,0.0,50.0,0.228386446833611,6.16390228271484,0.0,0.0,0.696923434734344,8.59171581268311,1.0,0.0,0.0,0.696923434734344,0.637136876583099,9.91735553741455,-0.133871123194695,4.92570400238037,0.0,0.0,0.594861328601837,0.0970382541418076,2.77887463569641,0.0,0.0,182.0,0.281341820955276,0.0,1.74230861663818,0.0,0.0,0.219351127743721,0.5,0.0,0.0,1.17099392414093,0.0,0.134424358606339,0.0,0.555325210094452,0.0,0.0,0.449384272098541,0.0,0.0,0.0,0.0,0.0,0.763907432556152,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.70043992996216,8.7854232788086,0.0,4.67400217056274,0.0,3.16958594322205,0.0,868.039978027344,0.357052594423294,1.44579076766968,0.0,0.0,15.2689142227173,0.0,0.0,0.0,0.800631642341614,13.8272018432617,0.0,0.0,15.5458631515503,0.0,326.0,0.0,0.400243699550629,523.710693359375,0.0,12.8269233703613,0.5,0.0,0.0,0.178874224424362,512.449829101562,0.512992799282074,11.5224494934082,0.0,0.109655700623989,528.439453125,0.0,0.0,0.0,0.0,4.0,0.0,451.86328125,3.59689259529114,0.0,403.141906738281,0.57235711812973,0.0,0.0,2.0,5.0,1.0,0.0,0.0,0.0
+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%2C3-6H2,22.0,0.0,3.0,95.8600006103516,0.0,0.0,0.0,0.200000002980232,1.0,0.800000011920929,0.452524721622467,0.0,0.0,6.00548505783081,0.0,15.0588235855103,12.6733617782593,-0.139201119542122,8.56995296478271,0.0,0.0,76.0,-0.201133251190186,8.1850700378418,0.0,0.0,1.93999695777893,8.16326522827148,2.0,0.0,0.0,0.833333313465118,2.45438528060913,5.01760005950928,0.185668662190437,6.62176561355591,0.0240562614053488,0.0,3.31736469268799,-0.107257477939129,4.98015975952148,0.0326073467731476,0.25,233.0,0.482632219791412,0.890898704528809,3.63474225997925,0.0,0.0,0.582626938819885,0.868474066257477,3.0,0.0,3.00026297569275,0.0,0.633457720279694,1.0,2.12685418128967,0.0,0.0,1.35029375553131,0.0,0.0680413842201233,0.0,0.0,0.135508760809898,0.751343667507172,1.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,5.08746290206909,9.12686347961426,0.0,5.05559730529785,0.0,3.16002416610718,0.0,689.070007324219,0.242897748947144,1.95212042331696,0.0,0.0,21.592321395874,0.0,0.0,0.0,1.23621702194214,19.9338550567627,0.0294329449534416,0.0,24.9300384521484,0.0,556.0,0.0,0.820564091205597,775.865539550781,0.0,26.5386943817139,0.444444447755814,0.0,0.0,0.435204148292542,862.949523925781,0.0,23.7087574005127,0.0,0.221346363425255,1093.81860351562,0.0,0.0,0.0,2.0,4.0,0.0,1106.29382324219,0.0,0.0,916.787536621094,0.0,6.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,11.0,0.0,2.0,79.9300003051758,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0788777470588684,0.0,0.0,3.96540641784668,1.0,6.69421482086182,6.97469139099121,-0.0670983344316483,5.24148273468018,0.0,0.0,52.0,0.0322421565651894,4.86017322540283,0.0,0.0,1.23289024829865,2.55999994277954,0.0,0.0,0.0883883461356163,0.622008442878723,2.06390786170959,1.24099719524384,-0.00359984207898378,4.38119268417358,0.248425260186195,0.0,2.40370297431946,-0.000906560278963298,3.47673320770264,0.27322855591774,0.0833333358168602,87.0,1.08230459690094,0.0,3.03493571281433,0.0,0.0,1.64560723304749,0.0,4.0,0.0,2.23297476768494,0.0,1.70644152164459,0.0,1.11094164848328,0.096225045621395,0.0,0.679283082485199,0.0,0.315641134977341,0.0,0.0,0.398271471261978,0.843248665332794,1.0,0.0,0.0,0.0,1.88988161087036,0.0,0.0,0.0,4.32192802429199,6.95313692092896,0.0,4.46010112762451,1.0,4.12341165542603,0.0,234.029998779297,0.723287105560303,2.80100440979004,0.0,0.0,22.6154937744141,0.0,0.0,0.0,2.28867197036743,16.3417263031006,0.0510310381650925,0.0,29.0266227722168,0.0,108.0,0.0,1.49891066551208,866.390319824219,1.0,18.011510848999,0.400000005960464,0.0,0.0,0.654291927814484,995.009033203125,0.0,11.1755409240723,0.0,0.352175980806351,1327.99682617188,0.0,0.0,0.0,0.0,0.0,0.0,900.668579101562,0.0,0.0,452.048797607422,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-2H2,48.0,0.0,0.0,52.5999984741211,0.0,0.0,6.0,0.0,2.0,0.75,0.576154470443726,0.0,2.0,0.333333343267441,0.0,13.9591836929321,14.2151784896851,-0.269755870103836,3.61440801620483,0.0,0.0,116.0,0.220078513026237,8.68641090393066,2.28942847251892,0.0,8.81329822540283,3.79985380172729,0.0,0.0,0.0729166641831398,2.68506097793579,15.4800176620483,1.27999997138977,-0.249364987015724,9.24059295654297,0.559097230434418,0.291666656732559,25.0794887542725,-0.13114607334137,9.30235195159912,2.00970911979675,2.39035105705261,233.0,9.08245372772217,0.0,7.27009391784668,0.0,0.869608223438263,15.621696472168,1.0,0.0,0.0,5.66476678848267,0.0,24.7674980163574,0.0,4.1942982673645,0.0833333358168602,0.0,2.62153148651123,0.0,0.599595069885254,3.0,0.0,2.0660080909729,0.601404964923859,0.0,0.0,0.0,4.0,3.30192732810974,0.0,0.0,7.55952644348145,5.24792766571045,13.964129447937,1.0,8.01819896697998,0.0,8.38204193115234,0.0,387.100006103516,2.58697009086609,8.65906715393066,0.0,0.5,73.7276840209961,0.0,0.324377715587616,0.0,6.34332323074341,41.0438079833984,2.7034707069397,0.0,78.3642349243164,1.04105067253113,552.0,0.0,4.55907297134399,2393.1748046875,2.0,150.923797607422,0.428571432828903,0.0,0.0,3.02201986312866,3104.47412109375,0.0,116.366928100586,0.0,1.58294546604156,5348.9775390625,0.0,0.0,0.0,1.0,2.0,0.0,5719.56689453125,0.0,0.0,3216.63842773438,0.0,2.0,0.0,1.0,2.0,0.0,0.0,2.38110160827637,0.0
+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%29,41.0,2.0,5.0,144.960006713867,0.0,2.38110160827637,0.0,0.0,2.0,1.0,0.937405407428741,2.0,2.0,4.62235593795776,0.0,22.6800003051758,20.3111896514893,-0.605405449867249,12.0524072647095,0.0,0.0,146.0,0.329416751861572,13.2420206069946,0.0,0.117851130664349,4.5581202507019,9.87128162384033,1.0,0.0,0.0481125228106976,2.81438660621643,7.99364805221558,6.25,-0.195908635854721,12.8817749023438,0.0662677958607674,0.20412415266037,10.3198261260986,-0.171052351593971,9.37035274505615,0.09514681994915,0.428855359554291,642.0,1.5876008272171,1.42381393909454,8.04379558563232,0.0,0.0833333358168602,2.12308406829834,1.40261256694794,5.0,0.0,5.36668014526367,0.20412415266037,2.16368913650513,0.0,3.72085690498352,0.144337564706802,0.0,2.05632495880127,0.0,0.234708055853844,0.0,0.0,0.405420333147049,0.777336597442627,1.0,0.0,1.0,0.0,6.65250492095947,0.0,0.0,0.0,5.80735492706299,15.5755205154419,0.0,9.08284759521484,0.0,6.9802942276001,0.0,1548.10998535156,1.03127980232239,4.45881652832031,0.0,0.333333343267441,40.2145195007324,0.0,0.0361295826733112,0.0,2.91389632225037,42.0518951416016,0.120112083852291,0.0,54.3676795959473,0.0104297120124102,2166.0,0.0,1.62744808197021,1861.99328613281,1.0,56.9344596862793,0.5,0.0,0.0,0.92382663488388,2162.95556640625,0.25,64.0801010131836,1.0,0.474924474954605,2965.01293945312,1.0,0.0,0.0,3.0,4.0,0.0,2982.59912109375,1.63700199127197,0.0,2940.3896484375,3.20187377929688,8.0,0.0,1.0,2.0,1.0,0.0,0.0,0.0
+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%2C1-4H3,36.0,0.0,0.0,,1.0,0.333333343267441,0.0,1.41421353816986,4.0,0.857142865657806,0.847825825214386,4.0,1.0,1.69931519031525,0.0,20.3136005401611,17.7422771453857,-0.593276083469391,6.61022710800171,0.0,0.0,120.0,0.409922629594803,11.4191637039185,0.0,0.0,3.9933443069458,9.08734703063965,0.0,0.0,0.0527046285569668,2.07172155380249,6.89803838729858,5.25,-0.496214866638184,10.2508754730225,0.115565717220306,0.176776692271233,8.11601543426514,0.368841022253036,7.88268327713013,0.192579939961433,0.27578341960907,479.0,2.61995220184326,0.0,7.01139497756958,0.0,0.0,4.07311487197876,0.689297556877136,0.0,0.0,4.58843755722046,0.0,4.07837963104248,0.0,3.51067733764648,0.096225045621395,0.0,2.48788237571716,0.0,0.259679704904556,0.0,0.0,0.4231236577034,0.80502849817276,2.0,0.0,0.0,1.0,4.08755731582642,1.0,0.0,0.0,5.58496236801147,16.3997764587402,0.0,11.0057945251465,0.0,8.6869421005249,0.0,2257.10009765625,1.51140880584717,6.5478982925415,0.0,1.47470700740814,40.7304763793945,0.0,0.111803397536278,0.0,5.16771030426025,41.3741683959961,0.110842280089855,0.0,54.9052658081055,0.0,1417.0,0.0,2.78211879730225,1402.91235351562,4.0,53.6489486694336,0.461538463830948,0.0,0.0,1.99843728542328,1628.02722167969,0.651808023452759,55.4028015136719,1.0,1.25908553600311,2281.82055664062,0.0,0.0,0.0,1.0,10.0,0.0,2251.8583984375,3.82593703269958,0.0,2099.09521484375,3.81720590591431,0.0,0.0,2.0,5.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,12.0,0.0,0.0,79.4800033569336,0.0,0.333333343267441,0.0,0.0,1.0,1.0,0.290997445583344,4.0,1.0,0.0,1.0,12.0,9.61288452148438,-0.213393092155457,0.333333343267441,0.0,0.0,50.0,0.0626395270228386,5.51516723632812,1.0,0.0,1.94990611076355,5.61224508285522,1.0,0.0,0.0,1.49578189849854,1.55556845664978,6.25,0.0446662381291389,4.92341566085815,0.0,0.25,0.837906002998352,-0.0251282285898924,3.20450711250305,0.0,0.0,135.0,1.82388865947723,0.0,1.30997800827026,0.0,0.0,1.03849744796753,0.5,0.0,0.0,0.719861328601837,0.0,0.300362586975098,0.0,0.615999102592468,0.0,0.0,0.31856843829155,0.0,0.0,1.0,0.0,0.0,0.87090128660202,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.25,4.58496236801147,8.55198383331299,0.0,4.66511678695679,0.0,4.09999752044678,0.0,493.049987792969,1.64897918701172,2.37295699119568,0.0,0.0,20.3966674804688,0.0,0.353553384542465,0.0,0.442390441894531,16.0557765960693,0.0,0.0,21.5552196502686,0.0,233.0,0.0,0.196669667959213,637.70361328125,0.0,16.3555641174316,0.5,0.0,0.0,0.120067939162254,651.527893066406,1.37001347541809,12.0512313842773,1.0,0.0668714940547943,762.169738769531,0.0,0.0,0.0,0.0,2.0,0.0,582.986389160156,1.43721640110016,0.0,389.864227294922,0.961124539375305,0.0,2.14913988113403,0.0,0.0,2.0,0.0,0.0,0.0
+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%2C1-4H3,25.0,0.0,0.0,,0.0,1.0,0.0,1.20855021476746,0.0,1.0,0.409628808498383,4.0,3.0,0.0,0.0,13.4320983886719,5.98312759399414,-0.317817628383636,1.70914804935455,0.0,0.0,92.0,0.284503877162933,3.78769373893738,0.16666667163372,0.0,0.81649661064148,4.59183692932129,1.0,0.0,0.0,0.577350258827209,0.760079681873322,2.55999994277954,-0.255518347024918,3.3650438785553,0.0166666675359011,0.0,1.13807117938995,0.0617328770458698,2.30453038215637,0.01490711979568,0.0,222.0,0.118306443095207,0.25,1.4267463684082,0.0,0.0,0.088967464864254,0.0,0.0,0.0,1.30473780632019,0.0,0.0860826075077057,0.0,0.333333343267441,0.0,1.0,0.0,0.5,0.0833333358168602,1.0,0.0,0.16666667163372,0.968308925628662,1.0,0.0,0.0,0.0,2.38110160827637,2.0,0.0,1.35923540592194,5.08746290206909,3.94355487823486,0.0,2.00511074066162,0.0,1.24973106384277,0.0,953.070007324219,0.115470051765442,0.6363884806633,0.0,0.0,26.1166439056396,0.0,0.0,0.0,0.31819424033165,23.6932239532471,0.0,0.0,39.5535697937012,0.0,499.0,0.0,0.185819894075394,256.398010253906,1.0,37.7505989074707,0.5,0.0,0.0,0.0298142395913601,272.112457275391,1.5,34.6328277587891,1.0,0.0,321.285400390625,0.0,0.0,0.0,1.0,5.0,0.0,212.157257080078,0.781589925289154,0.0,53.5209732055664,4.05589056015015,0.0,2.45915269851685,0.0,1.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,0.0,0.0,57.2000007629395,0.0,0.0,0.0,0.0,0.0,1.0,0.193335801362991,0.0,0.0,0.0,0.0,4.0,3.5773503780365,-0.145001843571663,0.0,0.0,0.0,12.0,0.0483339503407478,1.73205077648163,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.577350258827209,0.0,,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.78045749664307,0.0,1.60356748104095,0.0,0.327326834201813,0.0,3.03999996185303,0.0,0.0,0.0,0.0,49.5814971923828,0.0,0.0,0.0,0.0,26.5859260559082,0.0,0.0,5.32340717315674,0.0,9.0,0.0,0.0,88.1253967285156,0.0,0.0,0.5,0.0,0.0,0.0,69.4881134033203,0.0,0.0,0.0,0.0,62.2679405212402,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-5H3,33.0,0.0,4.0,80.3099975585938,0.0,0.0,0.0,0.666666686534882,0.0,0.800000011920929,0.174059242010117,5.0,0.0,0.814325273036957,0.0,19.0476188659668,16.3698787689209,-0.00600162800401449,6.73137187957764,0.0,0.0,104.0,-0.068744421005249,9.57360458374023,0.987950623035431,0.0,4.61527395248413,7.51300716400146,0.0,0.0,0.0,2.87395310401917,5.68533277511597,5.0,-0.0349917598068714,9.7630729675293,0.020833333954215,0.288675129413605,8.55862236022949,0.0696978643536568,6.52206563949585,0.0394672341644764,0.816289365291595,279.0,2.04905915260315,1.44224953651428,4.64146614074707,0.0,0.144337564706802,2.01285099983215,0.0,2.0,0.0,4.10508346557617,0.0,2.40606212615967,2.0,3.448486328125,0.0,1.0,1.5655118227005,0.25,0.0555555559694767,1.0,0.0,0.131211519241333,0.874878644943237,1.0,0.0,1.0,0.0,4.64039134979248,0.0,0.0,1.70639371871948,5.39231729507446,12.9665775299072,0.0,6.81359148025513,0.0,6.10735082626343,0.0,1344.06994628906,1.80359256267548,3.35925102233887,0.0,0.0,25.1778411865234,0.0,0.25,0.0,1.82914900779724,23.878604888916,0.303791433572769,0.0,35.206787109375,0.0833333358168602,860.0,0.0,1.37451136112213,1244.02990722656,1.0,37.5400085449219,0.444444447755814,0.0,0.0,0.86203408241272,1439.55334472656,2.01734018325806,40.3938865661621,0.0,0.395332753658295,2030.50219726562,0.0,0.0,0.0,4.0,5.0,0.0,2112.72265625,3.86907005310059,0.0,1962.6748046875,6.42411088943481,5.0,2.23528242111206,2.0,1.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,21.0,0.0,0.0,,1.0,0.0,0.0,1.0,3.0,0.800000011920929,0.716129004955292,3.0,1.0,0.0,2.0,14.0625,12.1817979812622,-0.558658480644226,0.81649661064148,0.0,0.0,76.0,0.404795527458191,7.54215383529663,0.0,0.0,3.23994326591492,6.07438039779663,0.0,0.0,0.079056940972805,1.53326976299286,3.72170567512512,3.76923084259033,-0.377963572740555,6.53948402404785,0.120451420545578,0.176776692271233,2.95650362968445,0.273106426000595,5.5490779876709,0.159559890627861,0.117851130664349,220.0,4.84628915786743,0.0,3.34803152084351,0.0,0.0,4.73431158065796,0.57235711812973,0.0,0.0,2.1934506893158,0.0,2.88943338394165,0.0,1.46130645275116,0.096225045621395,0.0,0.777895987033844,0.0,0.232307806611061,0.0,0.0,0.300349175930023,0.572973072528839,1.0,0.0,0.0,0.0,0.5,1.0,0.0,0.0,5.0,12.3805389404297,0.0,9.28397274017334,0.0,10.0856027603149,0.0,601.099975585938,2.52608823776245,8.24663734436035,0.0,0.650697648525238,43.8515243530273,0.0,0.335410207509995,0.0,4.28214693069458,40.168758392334,0.0395284704864025,0.0,56.9230194091797,0.0,471.0,0.0,2.86309313774109,1121.36865234375,1.0,42.0769119262695,0.444444447755814,0.0,0.0,2.40738558769226,1267.97473144531,0.436790227890015,33.4333229064941,0.0,1.74768614768982,1659.59936523438,0.0,0.0,0.0,1.0,0.0,0.0,1393.51989746094,0.696238338947296,0.0,1041.43579101562,1.22054314613342,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,14.0,0.0,3.0,44.4799995422363,0.0,0.0,0.0,0.0,2.0,1.0,0.322332561016083,2.0,0.0,1.65096366405487,0.0,9.09090900421143,8.26758480072021,-0.169906988739967,5.85380077362061,0.0,0.0,50.0,-0.0237864553928375,5.27438688278198,0.0,0.0,1.51372230052948,4.13265323638916,0.0,0.0,0.0,0.606493055820465,1.93947446346283,2.21453285217285,-0.00238554505631328,4.23293828964233,0.0240562614053488,0.0,2.29637384414673,0.0848810449242592,3.57280492782593,0.0335307456552982,0.117851130664349,101.0,0.428021252155304,0.0,2.45243382453918,0.0,0.0,0.453245371580124,0.0,3.0,0.0,1.80933880805969,0.0,0.409003227949142,0.0,0.996030151844025,0.0,0.0,0.336787670850754,0.0,0.0680413842201233,0.0,0.0,0.164266422390938,0.802670478820801,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,4.45943164825439,6.6258978843689,0.0,3.25145387649536,0.0,2.10788059234619,0.0,374.029998779297,0.210300281643867,1.44064462184906,0.0,0.25,12.9089260101318,1.0,0.0,0.0,0.8184415102005,12.494553565979,0.0196418557316065,0.0,15.660737991333,0.0,154.0,0.0,0.483134061098099,510.352600097656,0.0,16.214204788208,0.5,0.0,0.0,0.205387279391289,557.997375488281,0.16666667163372,10.7710237503052,0.0,0.0588427148759365,707.550170898438,0.0,0.0,0.0,0.0,0.0,0.0,633.414123535156,1.66881787776947,0.0,351.588073730469,1.91031968593597,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,4.0,0.0,0.0,60.689998626709,0.0,0.0,0.0,0.0,0.0,1.0,0.285273432731628,0.0,0.0,0.5,0.0,6.0,4.99156379699707,-0.0475455746054649,2.0,0.0,0.0,20.0,-0.142636716365814,2.80806040763855,0.0,0.0,0.577350258827209,3.20000004768372,3.0,0.0,0.0,0.288675129413605,0.288675129413605,3.0,0.0,1.92166829109192,0.0,0.0,0.0,0.0475455746054649,1.39384686946869,0.0,0.0,29.0,0.115470051765442,0.908560276031494,0.288675129413605,0.0,0.0,0.0258198883384466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.775057971477509,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,3.33320450782776,0.0,1.707151055336,0.0,1.01897192001343,0.0,139.029998779297,0.129099443554878,0.421498209238052,0.0,0.0,8.32340717315674,0.0,0.0,0.0,0.0577350258827209,5.99627590179443,0.0,0.0,6.32836771011353,0.0,31.0,0.0,0.0,140.110855102539,1.0,6.21312189102173,0.5,0.0,0.0,0.0,130.602203369141,0.0,1.77446901798248,0.0,0.0,119.19588470459,0.0,0.0,0.0,0.0,2.0,0.0,72.5615386962891,0.0,0.0,14.5547018051147,0.0,0.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,16.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.75,0.0253396593034267,0.0,0.0,12.5845041275024,0.0,9.55102062225342,9.09601211547852,-0.00823045987635851,11.6507186889648,0.0,0.0,64.0,-0.00412112940102816,6.36017322540283,0.0,0.0,1.29197371006012,4.48148155212402,0.0,0.0,0.0,0.622008442878723,1.99603021144867,2.47933888435364,-0.000300812884233892,5.42994737625122,0.0598527938127518,0.0,2.63352584838867,-1.72765703609912e-05,4.29345321655273,0.0614234358072281,0.0833333358168602,153.0,0.582054376602173,0.0,3.51475310325623,0.0,0.0,0.747986555099487,0.0,9.0,0.0,2.78210639953613,0.0,0.831622838973999,0.0,1.44117164611816,0.0,0.0,0.93403172492981,0.0,0.185395404696465,0.0,0.0,0.190371423959732,0.728773057460785,0.0,0.0,2.0,0.0,1.65096366405487,0.0,0.0,0.0,4.70043992996216,7.83004570007324,0.0,4.54899740219116,0.0,3.31280851364136,0.0,373.010009765625,0.355648905038834,2.166836977005,0.0,0.0,20.7127532958984,0.0,0.0,0.0,1.48893344402313,15.9517374038696,0.0277777779847383,0.0,21.9034748077393,0.0,246.0,0.0,0.984832167625427,839.405395507812,0.0,19.9034748077393,0.428571432828903,0.0,0.0,0.444089740514755,944.616516113281,0.0,15.9034748077393,0.0,0.233293190598488,1209.32849121094,0.0,0.0,0.0,0.0,0.0,0.0,1067.81201171875,0.0,0.0,752.191955566406,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,10.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.190474957227707,2.0,1.0,0.5,1.0,7.11111116409302,6.85337114334106,-0.196756392717361,1.0,0.0,0.0,42.0,0.204911604523659,4.19837713241577,0.0,0.0,1.47827804088593,2.72222232818604,0.0,0.0,0.0,0.760079681873322,1.55802857875824,1.70414197444916,-0.139732643961906,3.87279200553894,0.0612372420728207,0.0,2.07593297958374,0.0392120629549026,2.86036610603333,0.197474494576454,0.16666667163372,67.0,1.64162218570709,0.0,1.81676292419434,0.0,0.0,1.45725953578949,0.0,0.0,0.0,1.33160018920898,0.0,2.01772618293762,0.0,0.504473328590393,0.0,0.0,0.0680413842201233,0.5,0.0680413842201233,0.0,0.0,0.20412415266037,0.646025955677032,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.16992521286011,7.25813055038452,0.0,4.15748739242554,0.0,3.81346583366394,0.0,289.040008544922,0.717130899429321,2.96736240386963,0.0,0.0,21.9754829406738,0.0,0.0,0.0,1.64274454116821,15.0064668655396,0.237170830368996,0.0,24.8281326293945,0.0,84.0,0.0,1.30242133140564,763.342895507812,0.0,20.6834526062012,0.400000005960464,0.0,0.0,0.48155152797699,827.174255371094,0.25,6.11346435546875,0.0,0.0750000029802322,1028.15576171875,0.0,0.0,0.0,0.0,0.0,0.0,775.884399414062,1.68179285526276,0.0,266.856079101562,0.70710676908493,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0
+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%2C1-2H3,49.0,0.0,5.0,68.5500030517578,0.0,0.0,0.0,0.0,3.0,1.0,0.85607236623764,2.0,1.0,17.0665702819824,0.0,27.5853061676025,23.7943172454834,-0.534995079040527,27.529483795166,0.0,0.0,164.0,0.110706396400928,15.8674125671387,0.0,0.0,4.16750335693359,13.9212312698364,0.0,1.0,0.0,2.20076751708984,7.20991086959839,8.56123638153076,0.0960428789258003,14.1454849243164,0.087630569934845,0.0,8.89297485351562,-0.163972795009613,10.747706413269,0.0678500458598137,0.328567415475845,941.0,1.62817847728729,0.0,9.33768463134766,0.0,0.0,2.15611481666565,0.650697648525238,13.0,0.0,6.92393779754639,0.0,2.15424823760986,0.0,4.2248272895813,0.0,0.0,3.40835618972778,0.0,0.268728733062744,0.0,1.0,0.286244958639145,0.963615715503693,0.0,0.0,2.0,2.0,10.4581613540649,0.0,0.0,0.0,6.04439401626587,18.1510906219482,0.0,10.348219871521,0.0,7.60285806655884,0.0,2308.07006835938,0.953950762748718,4.87599515914917,0.0,0.400594353675842,39.4619522094727,0.0,0.0,0.0,3.37387704849243,38.6543998718262,0.144641861319542,0.0,54.977783203125,0.0,3560.0,0.0,2.0341055393219,1943.15148925781,4.0,55.2004165649414,0.5,1.0,0.0,1.02680778503418,2234.08203125,0.5,59.1391677856445,1.0,0.661011695861816,2992.16235351562,0.0,0.0,0.0,1.0,2.0,2.0,3115.00561523438,3.71375250816345,0.0,2985.16015625,4.67043685913086,16.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
+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%29,30.0,0.0,3.0,35.8300018310547,0.0,0.0,1.0,0.5,0.0,1.0,0.228339523077011,0.0,1.0,19.9065036773682,0.0,17.8111991882324,16.0707035064697,-0.20555467903614,18.7114505767822,0.0,0.0,116.0,0.16498389840126,11.2203464508057,0.0,0.0,2.61323666572571,8.90909099578857,1.0,0.0,0.144337564706802,1.23537516593933,3.92775464057922,5.23497915267944,-0.0706994757056236,9.78701305389404,0.124402515590191,0.0,5.35637760162354,-0.00650440948083997,7.90702104568481,0.143401682376862,0.164266422390938,446.0,1.20494639873505,0.0,6.34805154800415,0.0,0.0,1.55750012397766,0.0,9.0,0.0,4.84985828399658,0.0,1.7655074596405,0.0,2.9264874458313,0.144337564706802,0.0,1.97881758213043,0.0,0.268728733062744,0.0,0.0,0.321465760469437,0.739306092262268,0.0,0.0,1.0,0.0,2.63399767875671,1.0,0.0,0.0,5.52356195449829,13.7845706939697,0.0,8.4379014968872,0.0,6.37643671035767,0.0,1610.0400390625,0.646476864814758,4.52580499649048,0.0,0.0,32.2071990966797,0.0,0.0,0.0,3.17376780509949,28.1147556304932,0.063900962471962,0.0,39.2013206481934,0.0,1237.0,0.0,1.91517984867096,1568.93249511719,1.0,36.3954162597656,0.5,0.0,0.0,1.04157376289368,1792.39013671875,0.0,33.9416809082031,0.0,0.609499275684357,2364.8056640625,0.0,0.0,0.0,0.0,1.0,0.0,2204.17333984375,0.0,0.0,2097.15576171875,0.0,11.0,0.0,5.0,5.0,1.0,0.0,0.0,0.0
+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%2C1-3H3,44.0,0.0,4.0,26.2999992370605,0.0,0.0,1.0,0.0,1.0,0.875,0.583863437175751,3.0,2.0,11.7522029876709,0.0,23.6586894989014,21.3969764709473,-0.341768890619278,18.6765785217285,0.0,0.16666667163372,156.0,0.0362757034599781,13.5307292938232,2.50240516662598,0.512891709804535,6.52909851074219,9.24038028717041,0.0,0.0,0.407229274511337,3.59247779846191,7.91972541809082,5.43751811981201,0.0457729212939739,13.6230974197388,0.550671100616455,0.455341815948486,10.0690298080444,0.0524527989327908,10.4508361816406,0.586182355880737,1.13732385635376,719.0,3.09238886833191,0.0,7.5930643081665,0.16666667163372,0.340206921100616,3.23703503608704,0.5,8.0,0.0,5.90348052978516,0.547409534454346,3.61398553848267,0.0,3.8605170249939,0.496193736791611,1.0,2.57428812980652,0.0,1.07641398906708,2.0,0.0,1.38176369667053,0.885329306125641,0.0,1.0,4.0,2.0,8.04298305511475,0.0,0.0,3.97282028198242,5.85798120498657,17.1422424316406,0.0,9.66043758392334,0.0,8.30781841278076,0.0,1997.06005859375,1.81872248649597,5.83561897277832,0.0,0.0,42.767822265625,0.0,0.180165395140648,0.0,3.5653920173645,35.6933670043945,0.374760419130325,0.0,55.925708770752,0.105062037706375,2490.0,0.0,2.39987826347351,1846.8603515625,2.0,61.0287780761719,0.466666668653488,0.0,0.0,1.27447426319122,2190.77783203125,0.595275402069092,48.9697494506836,1.0,0.664167106151581,2904.3125,0.0,0.0,0.0,1.0,5.0,3.0,2876.21630859375,4.61173677444458,0.0,2563.14892578125,5.86913633346558,10.0,1.72840261459351,0.0,1.0,0.0,0.0,0.25,0.0
+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%29,24.0,1.0,3.0,50.189998626709,0.0,0.0,2.0,0.0,0.0,0.75,0.339297860860825,0.0,1.0,2.40685200691223,0.0,11.484375,10.9996356964111,-0.13661926984787,10.3580589294434,0.0,0.0,78.0,-0.00148902332875878,7.09222412109375,0.0,0.0,2.62310361862183,4.47258996963501,1.0,0.0,0.0,1.27157127857208,4.58098888397217,2.24000000953674,-0.165257200598717,6.71815967559814,0.0394672341644764,0.0,6.3558669090271,0.219339579343796,5.21746969223022,0.0965886190533638,0.303080826997757,169.0,1.02386450767517,0.5,4.60364437103271,0.0,0.0,1.37711954116821,0.0,4.0,0.0,3.54362607002258,0.0,1.59996509552002,0.0,2.18626070022583,0.0,0.0,1.60719788074493,0.0,0.12359693646431,0.0,0.0,0.321635603904724,0.879010319709778,0.0,0.0,2.0,0.0,7.03056669235229,0.0,0.0,0.0,4.90689039230347,8.87986373901367,0.0,4.82013893127441,0.0,3.79642915725708,0.0,231.050003051758,0.600024223327637,2.50419282913208,0.0,0.0,32.3344345092773,0.0,0.0,0.0,1.75336956977844,20.9000301361084,0.0849360674619675,2.0,32.7441596984863,0.0,334.0,0.0,1.15106785297394,996.351318359375,0.0,36.2423324584961,0.428571432828903,0.0,0.0,0.612984657287598,1171.00769042969,0.0,37.762939453125,2.0,0.373950779438019,1645.43774414062,0.0,0.0,0.0,1.0,0.0,0.0,1624.51525878906,0.0,0.0,1187.94128417969,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,24.0,0.0,4.0,69.5899963378906,1.0,0.0,3.0,0.0,3.0,1.0,0.504551112651825,2.0,0.0,0.333333343267441,0.0,14.0625,12.3449354171753,-0.385308176279068,5.65685415267944,0.0,0.0,78.0,0.310848027467728,7.4148325920105,0.0,0.0,3.75468635559082,5.55765581130981,0.0,0.0,0.0,1.80055010318756,4.28588771820068,3.49519896507263,-0.241101905703545,6.88522672653198,0.020833333954215,0.176776692271233,5.41668701171875,-0.0259905904531479,5.65634155273438,0.0793735086917877,0.284517794847488,194.0,2.77381730079651,0.0,3.40952301025391,0.0,0.0,2.73961186408997,0.0,2.0,0.0,2.6831591129303,0.0,3.03362774848938,0.0,1.53990840911865,0.0,0.0,0.797337174415588,0.0,0.0555555559694767,0.0,0.0,0.205950379371643,0.768239140510559,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,5.0,12.3475112915039,0.0,7.66249656677246,0.0,6.97092723846436,0.0,336.079986572266,1.4627867937088,5.08245897293091,0.0,1.5,53.2398338317871,0.0,0.111803397536278,0.0,2.40399289131165,36.0421905517578,0.145718693733215,0.0,50.1037330627441,0.0,434.0,0.0,1.7229015827179,1016.98089599609,0.0,57.1789360046387,0.5,0.0,0.0,0.954301357269287,1153.85168457031,0.25,49.269718170166,0.0,0.489313811063766,1558.91845703125,0.0,0.0,0.0,0.0,0.0,0.0,1490.85278320312,0.730296730995178,0.0,1102.97241210938,1.48600459098816,6.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
+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%2C1-3H3,28.0,0.0,2.0,74.3000030517578,0.0,0.0,2.0,0.0,0.0,1.0,0.416964501142502,3.0,0.0,3.30192732810974,1.0,17.0526313781738,14.8449354171753,-0.359250247478485,5.65685415267944,0.0,0.0,96.0,0.250029951334,8.53752899169922,0.894427180290222,0.0,4.77382040023804,6.18549346923828,0.0,0.0,0.0,3.33321189880371,5.46258783340454,4.79500532150269,0.0220525972545147,9.36729717254639,0.0277777779847383,0.520220041275024,8.59252643585205,-0.319171071052551,5.90552663803101,0.0402003787457943,0.934867918491364,239.0,2.97250461578369,0.5,3.81332755088806,0.0,0.234708055853844,3.92145895957947,0.0,4.0,0.0,3.52311825752258,0.0,5.52895736694336,0.0,1.87506985664368,0.0,0.0,0.97091519832611,0.5,0.0833333358168602,1.0,0.0,0.131445854902267,0.857017993927002,0.0,0.0,1.0,0.0,0.333333343267441,2.0,0.0,0.471404522657394,5.24792766571045,13.2579307556152,0.0,7.40593099594116,0.0,7.9176812171936,0.0,682.090026855469,2.69251680374146,4.49834871292114,0.0,0.0,50.4519729614258,0.0,0.326488703489304,0.0,3.18651390075684,37.1067924499512,0.411673933267593,0.0,77.688591003418,0.046603474766016,664.0,0.0,2.41595697402954,1790.22680664062,0.0,52.1278686523438,0.5,0.0,0.0,1.37274444103241,2063.91381835938,0.595275402069092,61.1453018188477,0.0,0.431366205215454,2894.41381835938,1.0,0.0,0.0,2.0,1.0,1.0,2880.67236328125,2.86494064331055,0.0,2615.27783203125,1.56827390193939,5.0,0.536342144012451,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,14.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.75,0.0,0.0,0.0,15.6903028488159,0.0,8.59171581268311,8.22576808929443,0.0,9.4902057647705,0.0,0.0,58.0,0.0,5.96632671356201,0.0,0.0,0.942809045314789,4.296875,0.0,0.0,0.0,0.333333343267441,1.5,2.25,0.0,4.7961802482605,0.0641500279307365,0.0,1.88561809062958,0.0,3.96632647514343,0.0320750139653683,0.0833333358168602,140.0,0.38490018248558,0.0,3.21114253997803,0.0,0.0,0.5,0.0,10.0,0.0,2.55807828903198,0.0,0.513200223445892,0.0,1.17851126194,0.0,0.0,0.833333313465118,0.0,0.20412415266037,0.0,0.0,0.117851130664349,0.727493643760681,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,4.58496236801147,6.77350282669067,0.0,4.07136726379395,0.0,2.73205089569092,0.0,397.0,0.16666667163372,1.88091146945953,0.0,0.0,12.0,0.0,0.0,0.0,1.26120591163635,13.0,0.0277777779847383,0.0,16.0,0.0,198.0,0.0,0.829344630241394,707.348266601562,0.0,14.0,0.428571432828903,0.0,0.0,0.320750147104263,789.162780761719,0.0,10.0,0.0,0.185185179114342,987.413391113281,0.0,0.0,0.0,0.0,0.0,0.0,853.910400390625,0.0,0.0,564.817626953125,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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,32.0,0.0,6.0,42.5200004577637,0.0,0.0,4.0,0.0,0.0,1.0,0.269040733575821,0.0,0.0,4.67853116989136,0.0,15.3900003433228,14.2067422866821,-0.0588252022862434,12.8784227371216,0.0,0.0,100.0,-0.0105730900540948,8.81940460205078,0.0,0.0,4.73345041275024,5.78000020980835,0.0,0.0,0.0,2.16865420341492,6.60638332366943,3.19113564491272,-0.0523757971823215,8.78791236877441,0.0486111119389534,0.16666667163372,9.3353271484375,-0.0357447862625122,7.05129194259644,0.144516557455063,0.814938127994537,294.0,2.61526226997375,0.5,5.19205951690674,0.0,0.151374712586403,3.14166283607483,0.0,6.0,0.0,4.00021934509277,0.0,4.27630472183228,0.0,2.62926650047302,0.0,0.0,1.21674132347107,0.0,0.138888895511627,0.0,0.0,0.319444447755814,0.950754046440125,0.0,0.0,0.0,0.0,4.86291837692261,0.0,0.0,0.0,5.24792766571045,12.6832818984985,0.0,7.31895685195923,0.0,6.39008474349976,0.0,334.070007324219,1.2711638212204,4.74743032455444,0.0,0.0,57.5277061462402,0.0,0.0361295826733112,0.0,3.12286019325256,36.2593193054199,0.344117164611816,0.0,54.3958778381348,0.022472906857729,672.0,0.0,2.29146075248718,1811.25793457031,0.0,71.5430374145508,0.5,0.0,0.0,1.36948323249817,2128.53686523438,0.0,63.2122230529785,0.0,0.630745947360992,3058.81372070312,1.0,0.0,0.0,2.0,0.0,0.0,3100.12768554688,0.0,0.0,2486.38891601562,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,2.0,0.0,0.0,59.939998626709,0.0,1.88988161087036,0.0,0.0,0.0,0.5,0.143685355782509,0.0,1.0,0.0,0.0,4.16666650772095,4.40577745437622,-0.117957346141338,0.5,0.0,0.0,26.0,0.0580769814550877,2.8938467502594,0.0,0.0,0.40824830532074,1.63265311717987,0.0,0.0,0.0441941730678082,0.288675129413605,0.433012694120407,0.979591846466064,-0.0119623141363263,2.38962864875793,0.0220970865339041,0.0,0.0,0.0,1.64384686946869,0.0,0.0,29.0,0.0754441767930984,0.0,1.12993609905243,0.0,0.0,0.0662912577390671,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.510035157203674,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,3.20710682868958,0.0,1.70710682868958,0.0,1.03033006191254,0.0,114.040000915527,0.0625,0.566941738128662,1.31037068367004,0.0,7.43995237350464,0.0,0.0,0.0,0.309359222650528,7.19091415405273,0.0,0.0,8.77232265472412,0.0,26.0,0.0,0.0441941730678082,212.850067138672,0.0,2.52617335319519,0.333333343267441,0.0,1.0,0.0,221.123748779297,0.0,0.0,0.0,0.0,248.555191040039,0.0,0.0,0.0,0.0,0.0,0.0,56.8419914245605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,38.0,0.0,4.0,46.6100006103516,0.0,0.0,0.0,0.0,1.0,1.0,0.47928249835968,4.0,2.0,9.75809478759766,0.0,20.3136005401611,17.6898708343506,-0.287081509828568,15.8459873199463,0.0,0.0,118.0,0.0442177765071392,11.4515962600708,0.0,0.0,3.85157823562622,9.62975788116455,0.0,0.0,0.0,1.56160545349121,6.32007503509521,5.25,0.105088397860527,10.0018424987793,0.0561312772333622,0.0,9.33304405212402,-0.207697778940201,8.31307792663574,0.081551268696785,0.472972095012665,393.0,1.55912888050079,0.200000002980232,6.57124948501587,0.0,0.0,2.27691268920898,0.63245552778244,8.0,0.0,4.93246650695801,0.0,2.77243638038635,0.0,2.80748152732849,0.0,0.0,1.69267928600311,0.0,0.170103460550308,0.0,0.0,0.24753525853157,0.820362150669098,0.0,0.0,3.0,0.0,7.93769073486328,1.0,0.0,0.0,5.58496236801147,14.5752172470093,0.0,7.95386600494385,0.0,5.86566495895386,0.0,1752.0400390625,0.768739402294159,4.0768575668335,0.0,0.0,26.6833953857422,0.0,0.0,0.0,2.85160541534424,26.8269233703613,0.153112486004829,0.0,37.1551361083984,0.0,1272.0,0.0,1.75979053974152,1609.12536621094,1.0,41.9304084777832,0.5,0.0,0.0,0.862528026103973,1857.9052734375,1.1555141210556,42.9856605529785,2.0,0.442169219255447,2543.49389648438,0.0,0.0,0.0,2.0,3.0,0.0,2769.869140625,5.97701930999756,0.0,2663.30249023438,8.3903112411499,9.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0
+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%2C1-5H3,32.0,0.0,1.0,,0.0,0.0,0.0,0.70710676908493,0.0,1.0,0.344526380300522,5.0,2.0,6.94562911987305,1.0,17.3553714752197,15.6209554672241,-0.317677438259125,6.86852598190308,0.0,0.0,108.0,0.348924964666367,9.79351234436035,0.863054394721985,0.0,3.36804533004761,7.05078125,0.0,0.0,0.0,2.66697072982788,6.18960809707642,4.48753452301025,-0.321390956640244,9.84464263916016,0.0753762871026993,0.353553384542465,8.21323013305664,0.138178169727325,6.59728097915649,0.0980376005172729,0.377425491809845,328.0,1.69068372249603,0.0,5.98008966445923,0.0,0.0,3.02158188819885,0.0,5.0,0.0,4.33900594711304,0.0,3.72413420677185,0.0,3.03930711746216,0.0,0.0,1.81222486495972,0.5,0.157617628574371,1.0,0.0,0.217914864420891,0.791184365749359,0.0,0.0,0.0,1.0,2.38110160827637,2.0,0.0,1.07456994056702,5.39231729507446,14.1458425521851,0.0,8.16397380828857,0.0,7.26056241989136,0.0,1605.05004882812,1.81046080589294,3.91461849212646,0.0,0.0,28.9821853637695,0.0,0.223606795072556,0.0,3.3371479511261,27.0011444091797,0.152476251125336,0.0,41.3305969238281,0.0,896.0,0.0,2.27676701545715,1690.65942382812,1.0,41.669361114502,0.5,0.0,0.0,1.34954237937927,1966.28369140625,2.58640933036804,52.1485710144043,0.0,0.770153105258942,2764.02197265625,0.0,0.0,0.0,1.0,5.0,0.0,2840.16064453125,4.09751462936401,0.0,2676.76123046875,5.34176588058472,6.0,2.62652778625488,1.0,1.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,27.0,0.0,0.0,74.879997253418,1.0,0.0,1.0,0.0,3.0,0.800000011920929,0.790020704269409,5.0,3.0,0.5,0.0,18.0,14.3449354171753,-0.699491560459137,2.0800838470459,0.0,0.0,80.0,0.554194211959839,8.3458833694458,0.0,0.0,4.03797245025635,8.22684288024902,0.0,0.0,0.0,1.71404576301575,5.15534400939941,5.26748991012573,-0.275440156459808,6.99398469924927,0.0,0.176776692271233,5.29368352890015,0.0548286810517311,6.04111909866333,0.0,0.343418926000595,236.0,1.36288523674011,0.16666667163372,3.48164176940918,0.0,0.0,1.47910904884338,1.85314404964447,0.0,0.0,1.70899748802185,0.0,1.45696127414703,0.0,0.845798909664154,0.0,0.0,0.34145912528038,0.0,0.0,0.0,0.0,0.0,0.640239417552948,0.0,0.0,0.0,0.0,2.38110160827637,1.0,0.0,0.0,5.16992521286011,12.2077178955078,0.0,6.15796089172363,0.0,4.08172750473022,0.0,990.080017089844,0.583911240100861,3.01976370811462,0.0,1.5,35.5955009460449,0.0,0.0186432246118784,0.0,1.50707244873047,30.5196666717529,0.106562986969948,0.0,38.3351058959961,0.0,636.0,0.0,0.703836143016815,817.845947265625,0.0,44.899040222168,0.444444447755814,0.0,0.0,0.260260671377182,885.219299316406,1.59392082691193,40.577320098877,1.0,0.0721140950918198,1123.98132324219,0.0,0.0,0.0,2.0,5.0,0.0,1202.4013671875,2.53247833251953,0.0,1037.49133300781,4.07289791107178,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,18.0,,3.0,68.2799987792969,,0.0,,0.0,,1.0,0.115718580782413,1.0,0.0,1.65096366405487,,11.0769233703613,7.65685415267944,0.00488941185176373,5.85380077362061,,0.0,62.0,-0.00726375402882695,4.91421365737915,0.0,0.0,0.0,4.48148155212402,,0.0,0.0,0.0,0.0,2.72108840942383,-0.00685753207653761,3.12132024765015,0.0,0.0,0.0,-0.0708917006850243,1.95710682868958,0.0,0.0,123.0,0.0,1.44224953651428,1.20710682868958,0.0,0.0,0.0,0.0,3.0,,0.728553414344788,0.0,0.0,,0.426776707172394,0.0,0.0,0.239276692271233,0.25,0.0,0.0,,0.0,0.554322719573975,,0.0,1.0,0.0,1.65096366405487,,0.0,0.0,4.70043992996216,7.24264049530029,,4.37132024765015,,2.56066012382507,0.0,205.059997558594,0.0,1.43566012382507,0.0,0.0,16.8178520202637,0.0,0.0,0.0,0.70710676908493,15.5462341308594,0.0,0.0,21.5420475006104,0.0,240.0,,0.364276707172394,420.019256591797,0.0,21.4876613616943,0.5,0.0,,0.213388353586197,392.238128662109,0.0,18.0132789611816,0.0,0.119638346135616,350.513763427734,,0.0,0.0,,1.0,,302.890960693359,1.14471423625946,,253.846069335938,1.5,5.0,0.0,0.0,0.0,,,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%2C2H3,30.0,0.0,3.0,,0.0,0.0,2.0,0.0,1.0,1.0,0.511789619922638,1.0,2.0,1.79389321804047,0.0,14.4099721908569,13.4996356964111,-0.339242994785309,8.26637077331543,0.0,0.0,96.0,0.205278247594833,8.37002754211426,1.27788615226746,0.0,4.36548757553101,5.17479181289673,0.0,0.0,0.0228217728435993,2.06008291244507,7.37328433990479,2.65927982330322,-0.179456248879433,8.23254680633545,0.0900989770889282,0.144337564706802,9.29910278320312,0.167134791612625,6.6889796257019,0.161493748426437,0.508714139461517,232.0,1.50785207748413,0.25,5.67758846282959,0.0,0.0833333358168602,2.03949403762817,0.81649661064148,3.0,0.0,3.71452355384827,0.0,2.04670238494873,0.0,2.57059955596924,0.0680413842201233,0.0,1.28520858287811,0.0,0.359561771154404,1.0,0.0,0.773125171661377,0.890839517116547,0.0,1.0,0.0,1.0,3.78929138183594,1.0,0.0,1.83548891544342,5.16992521286011,10.9562530517578,0.0,5.80018472671509,0.0,4.82022571563721,0.0,478.059997558594,1.01448941230774,3.0411159992218,0.0,0.0,36.1089019775391,0.0,0.0589255653321743,0.0,2.11012005805969,24.7303981781006,0.0951062366366386,0.0,41.0687408447266,0.0107582872733474,559.0,0.0,1.15123641490936,1218.90148925781,0.0,42.2349891662598,0.5,0.0,0.0,0.687051653862,1439.32897949219,0.333333343267441,46.5964393615723,2.0,0.300581455230713,2083.60327148438,0.0,1.0,0.0,2.0,1.0,0.0,1987.9072265625,1.89521038532257,0.0,1607.66259765625,2.28830480575562,7.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,20.0,0.0,2.0,52.5999984741211,0.0,0.0,0.0,0.0,2.0,0.75,0.562051951885223,2.0,2.0,3.96540641784668,0.0,12.0714282989502,10.5520420074463,-0.391043871641159,6.87156677246094,0.0,0.0,64.0,0.231138527393341,6.70190715789795,0.0,0.0,2.08355402946472,5.77777767181396,0.0,0.0,0.0,0.743570029735565,3.09615325927734,2.99432897567749,-0.0625985562801361,5.38323068618774,0.0277777779847383,0.0,4.18144035339355,-0.306934177875519,4.62456274032593,0.0277777779847383,0.248005643486977,148.0,0.529799103736877,0.200000002980232,3.2067391872406,0.0,0.0,0.661310255527496,1.26491105556488,4.0,0.0,2.44273996353149,0.0,0.67640632390976,0.0,1.28027105331421,0.0,0.0,0.625942349433899,0.0,0.0833333358168602,0.0,0.0,0.096225045621395,0.740261197090149,0.0,0.0,2.0,0.0,3.96540641784668,0.0,0.0,0.0,4.80735492706299,7.9423942565918,0.0,3.96034336090088,0.0,2.52874708175659,0.0,394.040008544922,0.227670907974243,1.73768270015717,0.0,0.200000002980232,17.0978755950928,0.0,0.0,0.0,1.05902874469757,15.9925518035889,0.0448895953595638,0.0,20.8773059844971,0.0,295.0,0.0,0.636608183383942,651.363159179688,0.0,23.3209190368652,0.428571432828903,0.0,0.0,0.255171269178391,729.574279785156,0.142857149243355,21.9851036071777,2.0,0.105044350028038,945.051940917969,0.0,0.0,0.0,2.0,0.0,0.0,945.112548828125,1.61641240119934,0.0,727.098876953125,2.41710042953491,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,37.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,1.0,0.584840416908264,4.0,6.0,4.20253658294678,0.0,18.7810649871826,17.6459007263184,-0.402944058179855,12.2891416549683,0.0,0.16666667163372,132.0,0.391086637973785,11.2469244003296,1.01982450485229,0.512891709804535,5.07075834274292,6.95749998092651,0.0,0.0,0.435180127620697,2.5618588924408,8.04023265838623,3.48559665679932,-0.524561107158661,11.1320810317993,0.656768620014191,0.16666667163372,10.8286571502686,0.385595083236694,8.84245777130127,0.746890723705292,0.651942789554596,489.0,2.71335363388062,0.57235711812973,7.35265398025513,0.16666667163372,0.136082768440247,3.20906567573547,0.94494080543518,0.0,0.0,5.57721090316772,0.547409534454346,3.76379776000977,0.0,3.40310382843018,0.560343742370605,1.0,2.07975745201111,0.0,1.28804743289948,1.0,0.0,1.81203305721283,0.751234650611877,0.0,1.0,3.0,2.0,8.0873851776123,1.0,0.0,2.51193714141846,5.58496236801147,14.8477916717529,0.0,8.64708709716797,0.0,7.86386108398438,0.0,2049.05004882812,1.77415037155151,5.32120132446289,0.0,0.0,27.4578647613525,0.0,0.16666667163372,0.0,3.65830731391907,28.1590156555176,0.28924697637558,0.0,41.0956039428711,0.096225045621395,1415.0,0.0,2.60080742835999,1557.65991210938,2.0,42.4799346923828,0.5,0.0,0.0,1.26147377490997,1870.37451171875,1.62865054607391,41.3605308532715,3.0,0.640010058879852,2529.75952148438,0.0,0.0,0.0,3.0,4.0,0.0,2348.41088867188,3.21778392791748,0.0,1987.71032714844,6.70091533660889,1.0,2.0,4.0,5.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,26.0,0.0,2.0,52.5999984741211,,0.0,,0.0,,0.857142865657806,0.545336365699768,2.0,2.0,10.3424243927002,,18.0499992370605,14.7946825027466,-0.363818198442459,11.9466505050659,0.0,0.0,88.0,0.193818584084511,9.70190715789795,0.0,0.0,1.94548285007477,10.6875,,0.0,0.0,0.743570029735565,3.09814167022705,6.54934597015381,-0.032525472342968,7.55829763412476,0.0277777779847383,0.0,4.37448453903198,-0.324566423892975,5.86270046234131,0.0277777779847383,0.248005643486977,370.0,0.505391359329224,0.200000002980232,4.46201848983765,0.0,0.0,0.659422278404236,1.26491105556488,4.0,,3.31807971000671,0.0,0.714704036712646,,2.07509207725525,0.0,0.0,1.24196720123291,0.0,0.0833333358168602,0.0,0.0,0.096225045621395,0.629424393177032,0.0,0.0,2.0,0.0,3.96540641784668,0.0,0.0,0.0,5.32192802429199,12.1850347518921,,7.13541078567505,,4.52452898025513,0.0,1384.0400390625,0.227670907974243,2.82898664474487,0.0,0.200000002980232,23.0978755950928,0.0,0.0,0.0,1.61302578449249,21.9925518035889,0.0448895953595638,0.0,27.5414905548096,0.0,912.0,,0.969862282276154,1005.46380615234,0.0,29.9851036071777,0.461538463830948,0.0,0.0,0.51934140920639,1093.39733886719,0.0769230797886848,31.3134708404541,2.0,0.285608470439911,1343.42150878906,,0.0,0.0,,4.0,,1391.48449707031,3.55308365821838,,1276.85510253906,1.24957597255707,4.0,0.0,4.0,6.0,0.0,,0.0,
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,9.0,,1.0,0.0,,0.0,,0.0,,0.666666686534882,0.00105927919503301,2.0,0.0,6.08364343643188,,7.11111116409302,6.69023466110229,-0.000127162595163099,4.74510288238525,,0.0,40.0,-0.000321628234814852,4.30453062057495,0.0,0.0,1.04044008255005,3.23966932296753,,0.0,0.0,0.5,1.05473780632019,2.0,-7.63912903494202e-05,3.6421070098877,0.0320750139653683,0.0,1.04044008255005,-4.38154120274703e-06,2.59263896942139,0.0185185186564922,0.16666667163372,69.0,0.636894524097443,0.0,1.80083346366882,0.0,0.0,0.51089733839035,0.0,5.0,,1.25044357776642,0.0,0.42459636926651,,0.451184451580048,0.0,0.0,0.235702261328697,0.0,0.102062076330185,0.0,,0.0589255653321743,0.844657778739929,,0.0,1.0,1.0,1.0,,0.0,0.0,4.16992521286011,5.96410179138184,,3.35405921936035,,2.56538414955139,0.0,369.0,0.38490018248558,1.46623921394348,0.0,0.0,9.0,0.0,0.0,0.0,0.837939083576202,9.0,0.096225045621395,0.0,11.0,0.0,88.0,,0.478822350502014,469.146789550781,1.0,9.0,0.400000005960464,0.0,0.0,0.165337100625038,497.826446533203,0.5,5.0,0.0,0.0740740746259689,589.866333007812,,0.0,0.0,,2.0,,456.686920166016,2.68246150016785,,221.348648071289,2.82842707633972,5.0,0.0,0.0,0.0,,,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%2C1-2H3,38.0,0.0,2.0,,1.0,0.0,1.0,0.0,2.0,1.0,0.660801112651825,2.0,2.0,4.79883480072021,1.0,19.3263893127441,17.0351696014404,-0.436413943767548,10.4794273376465,0.0,0.0,116.0,0.348392695188522,10.9696741104126,0.0,0.0,4.20811891555786,8.39273357391357,0.0,0.0,0.0279508493840694,1.8616201877594,7.82165241241455,4.15879011154175,-0.323000848293304,9.59086227416992,0.0990118458867073,0.176776692271233,10.2687397003174,0.0578402876853943,7.97059869766235,0.149724587798119,0.396546006202698,370.0,4.62140369415283,0.25,7.12392711639404,0.0,0.0,8.11710739135742,0.666666686534882,4.0,0.0,5.01232719421387,0.0,9.18538093566895,0.0,3.20632028579712,0.0641500279307365,0.0,2.10454869270325,0.0,0.339392274618149,0.0,0.0,0.61687445640564,0.6833536028862,0.0,0.0,2.0,0.0,5.67623996734619,1.0,0.0,0.0,5.52356195449829,16.0133018493652,0.0,11.7314939498901,0.0,11.2075834274292,0.0,1175.08996582031,2.71467137336731,9.11801624298096,0.0,0.5,52.0765380859375,0.0,0.335410207509995,0.0,8.16128063201904,46.0888442993164,0.129439666867256,0.0,64.5331802368164,0.0,1137.0,0.0,5.38505029678345,1765.87768554688,1.0,70.0726699829102,0.5,0.0,0.0,3.0725269317627,2082.0078125,0.16666667163372,77.1226654052734,2.0,1.9056715965271,2937.23388671875,0.0,0.0,0.0,2.0,6.0,0.0,3078.14526367188,2.38097977638245,0.0,2891.2958984375,1.4485410451889,4.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,21.0,,6.0,20.2299995422363,,0.0,,0.0,,0.25,0.226349651813507,0.0,0.0,0.0,,10.0833330154419,9.46410179138184,-0.00179769203532487,0.0,,0.0,60.0,-0.111216224730015,5.46410179138184,0.0,0.0,3.64273452758789,3.3950617313385,,0.0,0.0,1.15470051765442,4.97606754302979,1.5625,-0.0553342513740063,5.154700756073,0.015625,0.0,7.01965713500977,-4.31625630881172e-06,4.97606754302979,0.0955731347203255,0.666666686534882,102.0,2.30384564399719,0.0,2.87293410301208,0.0,0.0,2.87501883506775,0.0,0.0,,1.65868926048279,0.0,3.63859963417053,,0.829344630241394,0.0,0.0,0.222222223877907,0.0,0.0370370373129845,0.0,,0.222222223877907,0.396095722913742,,0.0,0.0,0.0,9.1254653930664,,0.0,0.0,4.58496236801147,9.11668109893799,,4.55834054946899,,3.80834031105042,0.0,37.060001373291,0.764585077762604,3.44343066215515,0.0,0.0,51.3382377624512,0.0,0.0,0.0,1.72171533107758,22.0907783508301,0.384815126657486,0.0,38.1815567016602,0.0,174.0,,0.860857665538788,991.575927734375,0.0,77.8965454101562,0.200000002980232,0.0,,0.383553832769394,1146.26867675781,0.0,58.8057632446289,0.0,0.0962037816643715,1599.27185058594,,0.0,0.0,,0.0,,1551.85754394531,0.0,,752.326538085938,0.0,6.0,0.0,0.0,0.0,,,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%2C1H3,32.0,2.0,4.0,,0.0,1.0,1.0,0.0,1.0,1.0,0.371731102466583,1.0,1.0,15.3729782104492,1.0,21.3017749786377,17.9075660705566,-0.22589910030365,13.3140439987183,0.0,0.0,116.0,0.0709676966071129,12.2027082443237,0.0,0.0,2.0790114402771,12.3984375,0.0,0.0,0.0,1.04676640033722,3.39598774909973,8.04432106018066,-0.0253239423036575,9.99111843109131,0.0465087704360485,0.0,4.77781057357788,0.0204473026096821,7.56434059143066,0.0455132834613323,0.136082768440247,644.0,0.696404218673706,0.0,6.06066131591797,0.0,0.0,0.91174066066742,0.5,6.0,0.0,4.75929832458496,0.0,1.05323600769043,0.0,3.21978902816772,0.0,0.0,2.07538032531738,0.0,0.170103460550308,0.0,0.0,0.214363172650337,0.934870839118958,0.0,0.0,1.0,0.0,4.30178546905518,0.0,0.0,0.0,5.64385604858398,15.9834108352661,0.0,10.0000715255737,0.0,7.13174057006836,0.0,1801.06005859375,0.446607679128647,4.68397998809814,0.0,0.0,41.1094207763672,0.0,0.0,0.0,3.18412828445435,32.9799423217773,0.0318100564181805,0.0,45.446174621582,0.0,1822.0,0.0,2.14270162582397,1626.1875,0.0,42.7784309387207,0.5,0.0,0.0,1.32538497447968,1790.07751464844,0.0,44.2700233459473,1.0,0.808563590049744,2224.16064453125,0.0,0.0,0.0,1.0,2.0,0.0,2254.20166015625,1.97805309295654,0.0,2111.78051757812,0.434940010309219,8.0,0.0,6.0,7.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,31.0,0.0,1.0,29.5400009155273,0.0,0.0,0.0,0.0,1.0,1.0,0.351166874170303,3.0,1.0,9.66308879852295,0.0,16.3718814849854,14.5351696014404,-0.18556934595108,14.1664810180664,0.0,0.0,98.0,-0.0768917500972748,9.66823387145996,0.0,0.0,3.0638473033905,7.85204076766968,0.0,0.0,0.0,1.06423509120941,4.69571876525879,4.02337455749512,0.173260554671288,8.04805374145508,0.0518340393900871,0.0,6.01356649398804,-0.0799171626567841,7.08762788772583,0.0675251036882401,0.368390560150146,327.0,1.15595817565918,0.0,5.5533618927002,0.0,0.0,1.55945336818695,0.333333343267441,7.0,0.0,3.96349763870239,0.0,1.59715485572815,0.0,2.37198972702026,0.0,0.0,1.69774210453033,0.0,0.151374712586403,0.0,0.0,0.251375645399094,0.814818501472473,0.0,0.0,2.0,0.0,4.50879764556885,1.0,0.0,0.0,5.32192802429199,12.2967262268066,0.0,7.10161924362183,0.0,4.74789190292358,0.0,1384.03002929688,0.496786832809448,3.47625875473022,0.0,0.0,21.9089260101318,0.0,0.0,0.0,2.33170771598816,22.4948310852051,0.0889354944229126,2.0,30.7124824523926,0.0,832.0,0.0,1.35410368442535,1244.41906738281,1.0,34.4866714477539,0.5,0.0,0.0,0.606803238391876,1415.408203125,0.646330416202545,29.8229217529297,1.0,0.360864609479904,1886.74060058594,0.0,0.0,0.0,1.0,5.0,0.0,1945.18884277344,4.75412082672119,0.0,1607.04577636719,3.60365414619446,8.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,42.0,0.0,5.0,,0.0,0.0,1.0,0.0,3.0,1.0,0.711455285549164,2.0,2.0,15.5708599090576,0.0,21.7027339935303,19.2254047393799,-0.409012377262115,23.84543800354,0.0,0.0,136.0,-0.0707837417721748,13.1177234649658,0.0,0.0,3.75809693336487,10.6837606430054,0.0,0.0,0.0,1.49379348754883,5.59574365615845,5.75778532028198,0.278423577547073,11.2046709060669,0.0974775850772858,0.0,7.62748765945435,-0.245933249592781,9.59919834136963,0.0998776853084564,0.337267220020294,523.0,1.4532151222229,0.0,7.59811925888062,0.0,0.0,1.782719373703,0.458566069602966,7.0,0.0,6.24378967285156,0.0,1.9645448923111,0.0,3.96862125396729,0.0,0.0,2.87758421897888,0.0,0.253436774015427,0.0,0.0,0.325880169868469,0.810360252857208,0.0,1.0,3.0,0.0,6.64349460601807,1.0,0.0,0.0,5.75488758087158,16.1613292694092,0.0,9.06597995758057,0.0,6.50876235961914,0.0,1899.06005859375,0.710176825523376,4.69231748580933,0.0,0.434126824140549,38.1706161499023,0.0,0.0,0.0,3.0910267829895,33.7749366760254,0.0883537232875824,0.0,46.2801399230957,0.0,1836.0,0.0,2.1231734752655,1862.4814453125,0.0,49.722240447998,0.5,0.0,0.0,1.13411295413971,2163.16943359375,0.200000002980232,44.6050262451172,1.0,0.695627570152283,2951.74438476562,0.0,0.0,0.0,1.0,4.0,0.0,3135.26538085938,3.42771625518799,0.0,2883.888671875,2.85837030410767,11.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,30.0,0.0,3.0,29.5400009155273,0.0,0.0,1.0,0.0,1.0,1.0,0.434747338294983,4.0,1.0,4.37048530578613,0.0,17.0526313781738,14.4138488769531,-0.221941351890564,11.2832078933716,0.0,0.0,88.0,-0.0808344781398773,9.061279296875,0.0,0.0,2.84527063369751,8.32320022583008,0.0,0.0,0.0,1.09599566459656,5.04876184463501,4.23140478134155,0.173467963933945,7.38270711898804,0.0240562614053488,0.0,7.59963750839233,-0.14359675347805,6.10669851303101,0.0518248938024044,0.328294843435287,231.0,1.34450352191925,0.0,4.96095943450928,0.0,0.0,2.09784436225891,0.200000002980232,3.0,0.0,3.70714950561523,0.0,2.8262927532196,0.0,2.11238074302673,0.0,0.0,1.07599794864655,0.0,0.0680413842201233,0.0,0.0,0.155437618494034,0.675000190734863,0.0,0.0,2.0,0.0,4.88359355926514,1.0,0.0,0.0,5.24792766571045,12.8283252716064,0.0,7.05207300186157,0.0,4.90519046783447,0.0,1339.0400390625,0.613974988460541,3.4034059047699,0.0,0.0,28.6216793060303,0.0,0.0,0.0,2.44951915740967,22.446569442749,0.135511517524719,0.0,29.0003128051758,0.0,656.0,0.0,1.62706816196442,1295.8232421875,1.0,37.5887413024902,0.5,0.0,0.0,0.77486264705658,1475.65734863281,1.05623698234558,39.3945808410645,1.0,0.346379935741425,1995.96520996094,0.0,0.0,0.0,1.0,5.0,0.0,2248.52416992188,5.685631275177,0.0,2160.61840820312,6.07466793060303,4.0,0.0,2.0,3.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,17.0,0.0,0.0,54.5699996948242,1.0,0.0,2.0,0.0,3.0,1.0,0.739598512649536,2.0,0.0,0.0,0.0,13.0,10.6986703872681,-0.663879036903381,0.0,0.0,0.0,60.0,0.540416538715363,5.74914741516113,0.0,0.0,3.93712306022644,4.48148155212402,0.0,0.0,0.0,2.49692630767822,3.31286859512329,4.15224933624268,-0.281187504529953,5.98896408081055,0.0,0.465451836585999,3.70475006103516,-0.161739096045494,3.98449015617371,0.0,0.61237245798111,114.0,5.41833448410034,0.0,1.58406031131744,0.0,0.20412415266037,3.47051763534546,1.5,0.0,0.0,1.17221164703369,0.0,3.11068367958069,0.0,0.433012694120407,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.75237900018692,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.70043992996216,11.5772085189819,0.0,5.68663454055786,0.0,6.61643362045288,0.0,205.089996337891,3.33353495597839,4.15257549285889,0.0,1.5,123.689979553223,0.0,0.747574687004089,0.0,1.05312252044678,37.9461097717285,1.32844984531403,0.0,95.7728805541992,0.584445416927338,248.0,0.0,0.728197395801544,793.076232910156,1.0,131.981796264648,0.5,0.0,0.0,0.27329483628273,858.232055664062,0.25,65.9625015258789,0.0,0.0,1088.31823730469,0.0,0.0,0.0,1.0,2.0,0.0,851.012023925781,0.0,2.0,579.505065917969,0.5,0.0,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,42.0,0.0,4.0,59.3199996948242,0.0,0.0,2.0,0.0,2.0,0.875,0.631684482097626,2.0,2.0,10.2044124603271,0.0,23.6586894989014,21.1814346313477,-0.288121998310089,19.6294040679932,0.0,0.16666667163372,152.0,-0.061634935438633,13.7344188690186,1.39207708835602,0.512891709804535,4.8864049911499,10.0799999237061,0.0,1.0,0.407229274511337,2.70853662490845,7.09278106689453,5.82579278945923,0.16561795771122,13.0147409439087,0.576754927635193,0.16666667163372,9.59420013427734,-0.136566579341888,9.9403142929077,0.640931010246277,0.483302026987076,703.0,2.49684023857117,0.0,7.96026802062988,0.16666667163372,0.136082768440247,2.70376133918762,0.534522473812103,8.0,0.0,6.40257167816162,0.547409534454346,3.17473649978638,0.0,3.88840484619141,0.496193736791611,1.0,2.62241744995117,0.0,1.1016058921814,1.0,1.0,1.40459990501404,0.898213744163513,0.0,1.0,1.0,2.0,9.42908191680908,0.0,0.0,2.6482093334198,5.85798120498657,17.2459125518799,0.0,9.64611625671387,0.0,8.33999919891357,0.0,1589.06994628906,1.84618031978607,5.13575649261475,0.0,0.200000002980232,48.6109466552734,0.0,0.16666667163372,0.0,3.31092739105225,37.3119049072266,0.225947737693787,0.0,58.3771896362305,0.096225045621395,2425.0,0.0,2.31452298164368,1826.70385742188,3.0,52.5467910766602,0.466666668653488,1.0,0.0,1.10724103450775,2142.56469726562,0.5,55.7862701416016,2.0,0.525345504283905,2762.05981445312,0.0,0.0,0.0,1.0,2.0,1.0,2703.07104492188,2.40250897407532,0.0,2595.4443359375,3.86244177818298,12.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0
+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%29,32.0,0.0,3.0,,0.0,0.0,2.0,0.70710676908493,0.0,1.0,0.574943542480469,2.0,3.0,1.98270320892334,0.0,17.3553714752197,15.7316865921021,-0.414250105619431,9.84980869293213,0.0,0.0,108.0,0.399855703115463,9.79060173034668,0.0,0.0,3.65136551856995,7.05078125,1.0,0.0,0.0353553406894207,2.06331372261047,6.79193878173828,4.05000019073486,-0.441376090049744,9.59767055511475,0.0882791131734848,0.0,8.59389019012451,0.21503446996212,6.91688203811646,0.145135462284088,0.37306547164917,333.0,1.27205157279968,0.696238338947296,6.49101209640503,0.0,0.0,1.86974239349365,0.0,3.0,0.0,4.12562656402588,0.0,1.92393565177917,0.0,3.07228994369507,0.078567422926426,0.0,1.65272998809814,0.5,0.315898060798645,0.0,0.0,0.603152692317963,0.90858119726181,0.0,0.0,0.0,0.0,6.05824279785156,2.0,0.0,0.0,5.39231729507446,12.8896455764771,0.0,6.92212057113647,0.0,5.62123441696167,0.0,805.080017089844,0.995753526687622,3.12200856208801,0.0,0.0,39.8288803100586,0.0,0.0,0.0,2.39520812034607,28.2292327880859,0.0752226859331131,0.0,44.6234588623047,0.0,915.0,0.0,1.28845059871674,1388.92944335938,1.0,44.5125389099121,0.5,0.0,0.0,0.822535634040833,1622.19384765625,0.5,56.1704788208008,1.0,0.364492654800415,2274.90991210938,0.0,0.0,0.0,2.0,3.0,0.0,2192.85986328125,1.06365919113159,0.0,2039.75610351562,2.97564768791199,6.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,26.0,2.0,3.0,95.370002746582,1.0,0.5,0.0,0.0,3.0,0.800000011920929,0.543546617031097,5.0,0.0,0.646330416202545,0.0,17.0526313781738,14.4662551879883,-0.45906063914299,3.08086538314819,0.0,0.0,90.0,0.413914769887924,8.8979959487915,0.0,0.0,3.01612949371338,7.69526624679565,0.0,0.0,0.0,1.91957592964172,4.7674298286438,5.47919130325317,-0.362432897090912,8.19718456268311,0.0144337564706802,0.176776692271233,5.52602338790894,0.218080326914787,5.50829362869263,0.0286596473306417,0.16666667163372,266.0,1.90711963176727,0.0,4.7468409538269,0.0,0.0,2.66581845283508,0.0,1.0,0.0,3.09187316894531,0.0,2.37209272384644,0.0,2.04244256019592,0.0,0.0,1.26112627983093,0.0,0.0680413842201233,0.0,0.0,0.155437618494034,0.699872076511383,0.0,0.0,0.0,1.0,2.94168281555176,0.0,0.0,0.0,5.24792766571045,13.7544717788696,0.0,8.89717674255371,0.0,7.16955280303955,0.0,1258.06994628906,1.44108521938324,4.55974721908569,0.0,1.5,33.8215484619141,0.0,0.111803397536278,0.0,3.38412761688232,33.8517189025879,0.0577350258827209,0.0,43.4697799682617,0.0,720.0,0.0,1.54264938831329,1001.29431152344,1.0,41.4071273803711,0.444444447755814,0.0,0.0,0.986797273159027,1111.78576660156,1.54871988296509,41.7638168334961,2.0,0.517177760601044,1464.86462402344,0.0,0.0,0.0,0.0,7.0,0.0,1459.27624511719,3.25366878509521,0.0,1386.63256835938,5.53954696655273,2.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0
+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-1,10.0,0.0,0.0,77.6100006103516,0.0,0.0,0.0,0.0,0.0,999.0009765625,0.285632908344269,0.0,0.0,6.08364343643188,0.0,12.0,8.31999111175537,-0.250372052192688,3.04182171821594,0.0,0.0,52.0,0.156504809856415,5.07829809188843,0.0,0.0,1.00310969352722,4.88888883590698,0.0,0.0,0.0,1.76478433609009,1.82685959339142,5.32544374465942,-0.0299727711826563,5.26882028579712,0.102062076330185,0.353553384542465,2.03098368644714,-0.0174537599086761,2.62579250335693,0.0510310381650925,0.0,525163488.0,0.370999544858932,1.5,2.25728917121887,0.0,0.0,0.554693698883057,0.0,0.0,0.0,1.57320654392242,0.0,0.536377310752869,0.0,0.679412364959717,0.0,0.0,0.378354996442795,0.0,0.102062076330185,0.0,0.0,0.0721687823534012,0.800820112228394,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.58496236801147,6.29649066925049,0.0,4.2467188835144,0.0,3.08376145362854,0.0,397.059997558594,0.216596737504005,2.16354775428772,0.0,0.0,23.4749336242676,0.0,0.0,0.0,1.64193844795227,20.9488468170166,0.0,0.0,20.9859600067139,0.0,11000000512.0,0.0,1.13808786869049,645.507568359375,1.0,14.6682167053223,0.999000012874603,0.0,0.0,0.371736943721771,692.359802246094,0.0,14.4983072280884,0.0,0.190688937902451,886.458740234375,1.0,0.0,0.0,2.0,0.0,0.0,630.869201660156,0.0,0.0,481.382598876953,0.0,0.0,0.0,6.0,5.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,17.0,0.0,1.0,76.4300003051758,1.0,0.0,0.0,0.0,1.0,1.0,0.152647241950035,2.0,0.0,7.15874099731445,1.0,12.0714282989502,10.4413108825684,-0.083590880036354,3.44160127639771,0.0,0.0,64.0,0.0125428251922131,6.69961881637573,0.0,0.0,1.93680453300476,5.77777767181396,0.0,0.0,0.0,1.13090085983276,2.85430860519409,3.96000003814697,-0.0109102427959442,5.62237358093262,0.0320750139653683,0.176776692271233,2.7887110710144,0.00173615640960634,4.21332597732544,0.039283711463213,0.0,170.0,5.49251508712769,0.0,3.11491703987122,0.0,0.0,7.34266519546509,0.0,5.0,0.0,2.0809338092804,0.0,6.21160078048706,0.0,0.98559856414795,0.0,0.0,0.594861328601837,0.0,0.102062076330185,0.0,0.0,0.0721687823534012,0.849363029003143,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.80735492706299,11.0003433227539,0.0,9.00868606567383,0.0,10.2958879470825,0.0,659.039978027344,3.39741611480713,8.20757389068604,0.0,0.0,32.6803894042969,0.0,0.580947518348694,0.0,5.65989065170288,31.7858638763428,0.0,0.0,41.3203964233398,0.0,316.0,0.0,3.38220000267029,1015.64862060547,0.0,34.0891990661621,0.5,0.0,0.0,1.82041966915131,1125.796875,0.200000002980232,27.1707897186279,0.0,1.00565886497498,1407.27368164062,0.0,0.0,0.0,0.0,4.0,0.0,1269.15893554688,3.10698246955872,0.0,1019.22009277344,0.447213590145111,6.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0
+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%29,21.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.800000011920929,0.322891980409622,1.0,3.0,6.45515155792236,1.0,12.4567470550537,11.3804693222046,-0.164527058601379,8.00344467163086,0.0,0.0,78.0,-0.0672471523284912,7.7708568572998,0.0,0.0,1.87561523914337,6.07438039779663,1.0,0.0,0.0,0.811611413955688,2.97497844696045,3.49519896507263,0.0325915552675724,6.64261770248413,0.0945750176906586,0.0,3.57279539108276,0.109154462814331,5.33859014511108,0.10809437930584,0.19245009124279,238.0,0.94354808330536,0.0,4.31372308731079,0.0,0.0,1.20997631549835,0.25,5.0,0.0,3.08332085609436,0.0,1.28226053714752,0.0,1.59447717666626,0.0,0.0,0.992761492729187,0.0,0.185395404696465,0.0,0.0,0.203614637255669,,0.0,0.0,0.0,0.0,3.14734530448914,0.0,0.0,0.0,5.0,9.82838535308838,0.0,6.05270099639893,0.0,4.45836496353149,0.0,660.039978027344,0.379690766334534,3.29184412956238,0.0,0.0,24.036678314209,0.0,0.0,0.0,2.21097350120544,21.6682167053223,0.0931186228990555,0.0,29.3897457122803,0.0,459.0,0.0,1.46519470214844,1093.02758789062,0.0,31.3908805847168,0.444444447755814,0.0,0.0,0.568450570106506,1227.20629882812,0.0,21.8246440887451,1.0,0.28918269276619,1574.22058105469,0.0,0.0,0.0,0.0,3.0,0.0,1459.92895507812,1.25351905822754,0.0,1111.70959472656,1.70914804935455,2.0,0.0,6.0,2.0,1.0,0.0,0.0,0.0
+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%29,47.0,0.0,4.0,,0.0,0.0,0.0,0.0,0.0,0.857142865657806,0.659746408462524,1.0,2.0,10.8488063812256,0.0,19.3222351074219,18.4219207763672,-0.242021694779396,20.277099609375,0.0,0.288675129413605,144.0,-0.129058614373207,12.4904022216797,0.0,0.129099443554878,4.92870712280273,7.78799343109131,1.0,0.0,0.0,1.97935700416565,7.74906301498413,3.80580282211304,-0.146106049418449,11.6332807540894,0.215902388095856,0.0,11.5133409500122,0.288331657648087,9.78349113464355,0.357806622982025,0.63663649559021,558.0,2.15444278717041,0.94494080543518,8.14951515197754,0.288675129413605,0.0,2.86790466308594,0.0,2.0,0.0,6.77823734283447,0.16666667163372,3.53887033462524,0.0,5.23650789260864,0.0,0.0,3.99460816383362,0.685006737709045,0.375888139009476,0.0,0.0,0.775881409645081,0.820107638835907,0.0,0.0,1.0,1.0,10.7566661834717,3.0,0.0,0.0,5.70043992996216,14.9495706558228,0.0,9.3375186920166,0.0,7.38068819046021,0.0,2159.07006835938,0.95981878042221,5.49305438995361,0.0,0.0,30.9054145812988,0.0,0.0,0.0,3.94646501541138,32.0737266540527,0.193468108773232,0.0,45.2606315612793,0.0,1601.0,0.0,2.84948754310608,1812.80004882812,2.0,53.0220603942871,0.461538463830948,0.0,0.0,1.86750531196594,2209.5986328125,0.0,52.8895721435547,1.0,1.21023750305176,3108.82080078125,0.0,0.0,0.0,2.0,7.0,1.0,3467.37353515625,2.00016760826111,0.0,3099.75439453125,0.897316217422485,6.0,0.0,3.0,7.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,22.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.75,0.162430375814438,0.0,2.0,14.8473701477051,0.0,9.2421875,9.3804693222046,-0.0821050181984901,8.50282955169678,0.0,0.0,76.0,-0.0609587766230106,6.94948959350586,0.0,0.0,1.82649207115173,3.86776852607727,0.0,0.0,0.0,0.605498850345612,3.26907587051392,1.64828300476074,0.0812335163354874,5.99413299560547,0.136803403496742,0.0,4.82355833053589,-0.0232678279280663,5.39393424987793,0.205669313669205,0.191638320684433,170.0,1.10406935214996,0.0,4.74499130249023,0.0,0.0,1.87841093540192,0.0,0.0,0.0,4.10802173614502,0.0,2.6114501953125,0.0,2.5777428150177,0.0,0.0,1.87205219268799,0.333333343267441,0.222222223877907,0.0,0.0,0.371211022138596,0.740889847278595,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,4.80735492706299,8.96549510955811,0.0,6.16923141479492,0.0,4.78169775009155,0.0,1114.02001953125,0.381720691919327,3.91961240768433,0.0,0.0,14.7199764251709,0.0,0.0,0.0,3.16491675376892,16.9971122741699,0.104056939482689,0.0,23.3294811248779,0.0,271.0,0.0,2.56391787528992,1050.43823242188,0.0,23.0247287750244,0.428571432828903,0.0,0.0,1.51187324523926,1243.03466796875,0.0,16.6647415161133,0.0,1.03820252418518,1743.30078125,0.0,0.0,0.0,0.0,4.0,0.0,1684.17346191406,0.0,0.0,1126.13073730469,0.0,2.0,0.0,6.0,10.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,36.0,0.0,4.0,46.5299987792969,0.0,0.0,0.0,0.0,1.0,1.0,0.402813315391541,2.0,1.0,8.69190216064453,0.0,18.3402652740479,16.3280620574951,-0.179166406393051,15.5898456573486,0.0,0.0,112.0,-0.100788466632366,10.335259437561,3.26598644256592,0.0,4.58840990066528,7.71349859237671,1.0,0.0,0.0,2.07462286949158,6.98256731033325,4.30839014053345,0.129028648138046,9.81021308898926,0.0555555559694767,0.096225045621395,9.56938934326172,0.0135192386806011,7.67780923843384,0.136886715888977,0.733301997184753,337.0,1.93664383888245,0.333333343267441,5.86328792572021,0.0,0.164266422390938,2.17081260681152,0.81649661064148,8.0,0.0,4.49943161010742,0.0,2.56192755699158,0.0,3.01444935798645,0.0,0.0,1.9277560710907,0.0,0.16666667163372,1.0,0.0,0.25,0.730208575725555,0.0,0.0,2.0,1.0,3.91424512863159,0.0,0.0,3.14734530448914,5.45943164825439,15.3877849578857,0.0,8.3789529800415,0.0,7.00961065292358,0.0,1059.05004882812,1.32889437675476,4.21947526931763,0.0,0.0,110.83959197998,0.0,0.0279508493840694,0.0,2.61257028579712,35.6337203979492,0.145252838730812,0.0,58.7098159790039,0.0232923738658428,993.0,0.0,1.94318199157715,1688.42395019531,1.0,63.1484680175781,0.5,0.0,0.0,1.28193199634552,1951.64965820312,0.5,51.2867317199707,1.0,0.651617705821991,2718.20922851562,0.0,0.0,0.0,1.0,2.0,0.0,2865.59838867188,2.46885371208191,2.0,2612.85302734375,2.92173647880554,10.0,0.5,1.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,17.0,0.0,0.0,80.870002746582,1.0,0.0,0.0,0.0,4.0,1.0,0.831988573074341,4.0,2.0,0.0,0.0,14.0,11.1902341842651,-0.763272225856781,2.0,0.0,0.0,60.0,0.666885256767273,6.4696741104126,0.0,0.0,2.51063656806946,6.47750854492188,0.0,0.0,0.0,1.50412690639496,3.20971894264221,5.48096895217896,-0.412969946861267,5.57618522644043,0.0,0.176776692271233,2.57801580429077,0.215046420693398,4.05002927780151,0.0,0.0,159.0,0.552688717842102,0.16666667163372,2.31682276725769,0.0,0.0,0.579788684844971,2.42946577072144,0.0,0.0,1.12076044082642,0.0,0.43774488568306,0.0,0.520220041275024,0.0,0.0,0.343443363904953,0.0,0.0,0.0,0.0,0.0,0.761939764022827,0.0,1.0,0.0,0.0,0.5,0.0,0.0,0.0,4.80735492706299,8.69799613952637,0.0,4.01046085357666,0.0,2.63429951667786,0.0,494.070007324219,0.348629206418991,1.57733941078186,0.0,1.85314404964447,24.2972278594971,0.0,0.0186432246118784,0.0,0.75281822681427,24.7335586547852,0.0,0.0,28.4861698150635,0.0,332.0,0.0,0.340150713920593,395.755310058594,0.0,24.47487449646,0.5,0.0,0.0,0.0879847630858421,409.79345703125,1.06486093997955,20.7845134735107,1.0,0.0461396239697933,493.082916259766,0.0,0.0,0.0,2.0,1.0,0.0,467.021514892578,1.14297616481781,0.0,411.927642822266,2.42946577072144,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,17.0,0.0,0.0,88.1999969482422,0.0,0.0,0.0,0.0,1.0,0.888888895511627,0.376236647367477,1.0,2.0,19.1782283782959,0.0,20.0,15.0541954040527,-0.257107794284821,3.66455483436584,0.0,0.0,78.0,0.106714904308319,9.62589740753174,0.0,0.0,0.577350258827209,15.3900003433228,0.0,0.0,0.0,0.81649661064148,0.40824830532074,19.0588226318359,-0.029239559546113,7.60768461227417,0.0,0.0,0.288675129413605,-0.0077746300958097,4.31294870376587,0.0,0.0,500.0,0.109956599771976,0.0,2.87293863296509,0.0,0.0,0.0777510553598404,0.5,0.0,0.0,1.90647447109222,0.0,0.0549782998859882,0.0,1.25969266891479,0.0,0.0,0.828237235546112,0.0,0.0,0.0,0.0,0.0,0.86368876695633,1.0,0.0,0.0,0.0,0.0666666701436043,0.0,0.0,0.0,5.32192802429199,12.8791284561157,0.0,7.83915185928345,0.0,5.21602916717529,0.5,2120.05004882812,0.155502110719681,3.191890001297,1.0,0.0,22.6289024353027,1.0,0.0,0.0,2.08023023605347,20.6610164642334,0.0,0.0,23.0168952941895,0.0,1296.0,0.0,1.3459450006485,917.392272949219,0.0,18.1627388000488,0.470588237047195,0.0,1.0,0.863338470458984,906.078063964844,0.0,17.1627388000488,1.0,0.547972500324249,911.765502929688,0.0,0.0,0.0,1.0,3.0,0.0,825.555358886719,1.55799615383148,0.0,776.777709960938,0.5,0.0,0.0,10.0,12.0,0.0,0.0,0.0,0.0
+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%2C2-6H3,31.0,0.0,0.0,43.3699989318848,0.0,0.0,0.0,0.0,1.0,1.0,0.415267020463943,5.0,5.0,1.44224953651428,0.0,18.3402652740479,16.6543369293213,-0.191579267382622,9.47784423828125,0.0,0.16666667163372,116.0,0.0566780343651772,10.1956129074097,0.822267234325409,0.512891709804535,4.51125478744507,6.85714292526245,0.0,1.0,0.458260327577591,2.4996120929718,6.90394163131714,3.75308632850647,-0.150567620992661,10.0808916091919,0.636521816253662,0.16666667163372,8.90266704559326,0.108615897595882,7.43176794052124,0.697323858737946,0.55313503742218,413.0,2.77576041221619,0.16666667163372,6.13484001159668,0.16666667163372,0.136082768440247,3.13606452941895,0.70710676908493,0.0,0.0,4.42717266082764,0.547409534454346,3.37407088279724,0.0,2.44903612136841,0.574761152267456,1.0,1.5067173242569,0.0,1.19974839687347,1.0,0.0,1.58842551708221,0.833785891532898,0.0,1.0,3.0,2.0,9.35554885864258,0.0,1.0,2.8096649646759,5.45943164825439,14.025710105896,0.0,7.71570062637329,0.0,7.16413450241089,0.0,1747.03002929688,1.81525766849518,4.71444368362427,0.0,0.0,24.3234062194824,0.0,0.16666667163372,0.0,3.07025861740112,24.3283672332764,0.311660498380661,0.0,34.7670211791992,0.096225045621395,1112.0,0.0,1.94815766811371,1404.57263183594,3.0,34.6530113220215,0.5,1.0,0.0,0.93906831741333,1662.79724121094,2.43123912811279,35.4274826049805,1.0,0.461349844932556,2193.90478515625,0.0,0.0,1.0,2.0,5.0,0.0,1998.67712402344,4.64490032196045,0.0,1837.05407714844,10.9791650772095,2.0,1.94416129589081,3.0,2.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,37.0,1.0,4.0,57.6500015258789,0.0,0.0,0.0,0.0,3.0,1.0,0.888810396194458,2.0,1.0,8.97106170654297,0.0,23.2806129455566,19.8635959625244,-0.519438922405243,14.4580173492432,0.0,0.0,132.0,0.0494445040822029,12.7910432815552,1.54814040660858,0.0,4.1889476776123,11.2534627914429,0.0,0.0,0.0,2.59413981437683,4.94328117370605,8.09951305389404,0.0263792183250189,11.8921804428101,0.0492943525314331,0.288675129413605,5.85124635696411,0.0218576788902283,8.64403343200684,0.0422228537499905,0.599679350852966,754.0,0.878164649009705,0.0,6.19739151000977,0.0,0.144337564706802,0.883155941963196,0.825481832027435,7.0,0.0,4.8188362121582,0.0,0.870188176631927,0.0,3.2749879360199,0.0,0.0,2.24048924446106,0.0,0.16666667163372,1.0,0.0,0.218443363904953,0.754840075969696,0.0,0.0,1.0,0.0,3.43569183349609,0.0,0.0,1.08554196357727,5.75488758087158,14.9542226791382,0.0,8.43760871887207,0.0,5.73746776580811,0.0,1602.07995605469,0.572224676609039,3.49682211875916,0.0,0.608220219612122,34.963996887207,0.0,0.0134987309575081,0.0,2.00204133987427,32.4023704528809,0.0553561411798,0.0,49.2327117919922,0.00449957698583603,2356.0,0.0,1.24787724018097,1268.95690917969,1.0,45.8591232299805,0.5,0.0,0.0,0.628140270709991,1413.791015625,0.142857149243355,39.268424987793,3.0,0.361430644989014,1821.85241699219,0.0,0.0,0.0,1.0,4.0,3.0,1778.56481933594,3.235999584198,0.0,1533.22863769531,2.03771543502808,8.0,0.140028014779091,3.0,3.0,0.0,0.0,0.0,0.0
+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%29,41.0,2.0,5.0,,0.0,2.38110160827637,1.0,0.0,2.0,1.0,0.927502512931824,2.0,2.0,3.80727863311768,0.0,23.2806129455566,20.0267333984375,-0.677612900733948,9.51453399658203,0.0,0.0,134.0,0.595542311668396,12.7623872756958,0.0,0.0,4.28867101669312,10.6837606430054,1.0,0.0,0.0,2.52571153640747,7.63889122009277,6.77953815460205,-0.673881828784943,11.806921005249,0.0422115363180637,0.20412415266037,10.0953178405762,0.336980193853378,8.6237850189209,0.0666891485452652,0.428855359554291,594.0,1.43145215511322,1.42381393909454,7.60611152648926,0.0,0.0833333358168602,1.94524192810059,1.35477125644684,5.0,0.0,5.2673864364624,0.0,2.07078218460083,0.0,3.36389565467834,0.0,0.0,2.05769515037537,0.0,0.151374712586403,0.0,0.0,0.254045605659485,0.859574496746063,1.0,0.0,1.0,0.0,5.50270652770996,0.0,0.0,0.0,5.75488758087158,15.4249572753906,0.0,8.62839984893799,0.0,6.10556173324585,0.0,1147.11999511719,0.854319393634796,3.94491815567017,0.0,0.090909093618393,46.9272727966309,0.0,0.0361295826733112,0.0,2.69532346725464,42.0036354064941,0.120112083852291,0.0,56.650691986084,0.0104297120124102,1958.0,0.0,1.61581027507782,1806.12231445312,0.0,60.8938331604004,0.5,0.0,0.0,0.833499372005463,2075.74853515625,0.0714285746216774,70.6746368408203,3.0,0.437546759843826,2872.88916015625,1.0,0.0,0.0,3.0,2.0,0.0,2935.6591796875,1.77243030071259,0.0,2834.44995117188,2.2487781047821,6.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0
+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%29,40.0,0.0,2.0,,0.0,3.63872194290161,0.0,0.0,2.0,0.857142865657806,0.958904266357422,3.0,3.0,3.96540641784668,0.0,22.2908096313477,19.3196258544922,-0.79074764251709,6.484206199646,0.0,0.0,130.0,0.756403386592865,12.2623872756958,0.0,0.0,4.35770654678345,9.97229957580566,1.0,0.0,0.0,2.52571153640747,7.58908128738403,6.26086950302124,-0.682878851890564,11.4264936447144,0.0486111119389534,0.20412415266037,9.99205493927002,0.253541797399521,8.52371883392334,0.0766307339072227,0.428855359554291,542.0,1.44807934761047,1.42381393909454,7.23944282531738,0.0,0.0833333358168602,1.95552241802216,1.35477125644684,4.0,0.0,5.13594055175781,0.0,2.08239483833313,0.0,3.26269459724426,0.0,0.0,1.85989797115326,0.0,0.151374712586403,0.0,0.0,0.254045605659485,0.599923312664032,3.0,0.0,1.0,0.0,5.50270652770996,0.0,0.0,0.0,5.70043992996216,14.7140941619873,0.0,8.19360637664795,0.0,5.99102210998535,0.0,1466.11999511719,0.838079810142517,3.98130059242249,0.0,0.090909093618393,38.5745086669922,0.0,0.0323152802884579,0.0,2.70116305351257,39.3842658996582,0.114717841148376,0.0,51.8659400939941,0.00932861771434546,1753.0,0.0,1.64937102794647,1742.07409667969,2.0,56.3227310180664,0.461538463830948,0.0,0.0,0.816033720970154,2007.33544921875,0.325904011726379,61.3842811584473,1.0,0.393464684486389,2789.96411132812,1.0,0.0,0.0,3.0,2.0,0.0,2829.662109375,1.47186672687531,0.0,2677.94946289062,4.031494140625,5.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,19.0,0.0,1.0,38.0499992370605,0.0,0.0,0.0,0.0,0.0,1.0,0.0859493538737297,0.0,0.0,11.5796747207642,0.0,10.5155553817749,9.8031187057495,-0.0323376543819904,11.696270942688,0.0,0.0,68.0,-0.0379227101802826,6.91501474380493,0.0,0.0,1.38068211078644,5.18559551239014,0.0,0.0,0.0,0.469416111707687,2.42886900901794,2.53439998626709,0.033585824072361,5.54160308837891,0.0518340393900871,0.0,3.37284302711487,-0.00319017819128931,4.65166854858398,0.0697323083877563,0.136082768440247,181.0,0.559204041957855,0.0,3.89639210700989,0.0,0.0,0.819384932518005,0.0,7.0,0.0,3.22507834434509,0.0,0.943503081798553,0.0,1.9576632976532,0.0,0.0,1.31503546237946,0.0,0.151374712586403,0.0,0.0,0.251375645399094,0.767044842243195,1.0,0.0,2.0,0.0,2.38110160827637,0.0,0.0,0.0,4.80735492706299,8.03301525115967,0.0,4.83316898345947,0.0,3.24216079711914,0.0,659.02001953125,0.227670907974243,2.24942445755005,0.333333343267441,0.0,14.7199764251709,1.0,0.0,0.0,1.58639764785767,15.498556137085,0.0448895953595638,2.0,19.6647415161133,0.0,303.0,0.0,1.0926661491394,878.76318359375,0.0,19.8585433959961,0.5,0.0,0.0,0.547699630260468,997.880737304688,0.0,15.664740562439,0.0,0.304065406322479,1307.78039550781,0.0,0.0,0.0,0.0,2.0,0.0,1254.86938476562,0.0,0.0,893.270324707031,0.0,8.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+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%2C1H3,39.0,0.0,3.0,,0.0,0.0,0.0,0.0,0.0,0.833333313465118,0.490348100662231,1.0,1.0,13.6788625717163,0.0,18.7810649871826,17.3196258544922,-0.250023633241653,20.3938236236572,0.0,0.0,128.0,-0.0114829326048493,11.3591918945312,2.08726143836975,0.0,4.52014017105103,7.70914125442505,0.0,0.0,0.0,2.59698700904846,6.60102605819702,4.41145849227905,-0.0509561449289322,11.1511268615723,0.0971205905079842,0.288675129413605,9.81948852539062,0.158872187137604,8.50010204315186,0.138195022940636,0.726230323314667,436.0,1.70571434497833,0.0,6.98111391067505,0.0,0.144337564706802,2.31763672828674,0.0,9.0,0.0,6.01499891281128,0.0,3.09368753433228,0.0,3.6217052936554,0.0,0.0,2.75215911865234,0.0,0.240950956940651,1.0,0.0,0.323965907096863,0.94398057460785,0.0,0.0,3.0,2.0,6.63197565078735,1.0,0.0,1.62648916244507,5.58496236801147,13.2544221878052,0.0,7.80398797988892,0.0,6.26265668869019,0.0,1384.05004882812,0.905696094036102,4.49364709854126,0.0,0.0,29.640588760376,0.0,0.0134987309575081,0.0,3.27712106704712,28.5760021209717,0.15186819434166,0.0,45.2480430603027,0.00449957698583603,1293.0,0.0,2.46219682693481,1554.7275390625,2.0,44.3176345825195,0.454545468091965,0.0,0.0,1.35810506343842,1845.10021972656,0.0,43.0372848510742,0.0,0.859463512897491,2608.62280273438,0.0,0.0,0.0,1.0,3.0,3.0,2713.142578125,2.32601118087769,0.0,2445.97290039062,1.54308187961578,10.0,0.142857149243355,0.0,2.0,0.0,0.0,0.0,0.0
+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%2C1H3,37.0,0.0,6.0,52.5999984741211,0.0,0.0,1.0,0.0,2.0,1.0,0.622854709625244,1.0,0.0,5.48673915863037,0.0,20.3136005401611,17.9054126739502,-0.285691052675247,14.3522424697876,0.0,0.0,122.0,-0.046412356197834,11.2185640335083,1.50522947311401,0.0,4.60834836959839,8.58950614929199,0.0,0.0,0.0,2.75293874740601,6.10168695449829,5.49702548980713,0.0102788805961609,10.9847717285156,0.0481125228106976,0.288675129413605,8.04668807983398,0.0681882053613663,7.87338829040527,0.0795264393091202,0.754987955093384,467.0,1.14801645278931,0.5,6.20285034179688,0.0,0.144337564706802,1.30554282665253,0.81649661064148,6.0,0.0,4.93690824508667,0.0,1.46037209033966,1.0,3.40746545791626,0.0,0.0,2.16802096366882,0.0,0.136082768440247,1.0,0.0,0.285683363676071,0.906868696212769,0.0,0.0,1.0,0.0,4.7000994682312,0.0,0.0,1.44224953651428,5.58496236801147,13.0192022323608,0.0,7.05687046051025,0.0,4.97187566757202,0.0,744.090026855469,0.66884708404541,3.21019530296326,0.0,0.25,39.6767501831055,0.0,0.0134987309575081,0.0,2.08590865135193,31.2985782623291,0.100262925028801,0.0,50.2506294250488,0.00449957698583603,1442.0,0.0,1.3685896396637,1229.35681152344,0.0,51.5329284667969,0.5,0.0,0.0,0.679407715797424,1423.57836914062,0.0,48.326343536377,0.0,0.347134828567505,1953.25732421875,0.0,0.0,0.0,2.0,3.0,3.0,1988.42944335938,1.40093696117401,0.0,1695.23815917969,1.05623698234558,11.0,0.090909093618393,0.0,1.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,18.0,1.0,4.0,,0.0,0.0,3.0,0.0,1.0,1.0,0.544802665710449,0.0,1.0,0.25,0.0,12.0714282989502,10.7151784896851,-0.255913019180298,4.59175682067871,0.0,0.0,66.0,-0.126059740781784,6.50290775299072,0.0,0.0,2.33358860015869,5.18559551239014,1.0,0.0,0.0,1.28202176094055,2.55570721626282,3.59183669090271,0.185315892100334,6.1345329284668,0.0161374304443598,0.0,3.85326457023621,-0.128822922706604,4.30905485153198,0.0614824593067169,0.284517794847488,168.0,1.00232315063477,0.5,2.90312910079956,0.0,0.0,0.980071365833282,0.666666686534882,1.0,0.0,2.36031723022461,0.0,1.25393283367157,0.0,1.38072717189789,0.0,0.0,0.611921787261963,0.0,0.0555555559694767,0.0,0.0,0.205950379371643,0.898237586021423,0.0,0.0,0.0,0.0,3.87917613983154,0.0,0.0,0.0,4.80735492706299,8.89706134796143,0.0,4.49948740005493,0.0,3.4028058052063,0.0,142.070007324219,0.564293265342712,2.13063788414001,0.0,0.0,39.8216552734375,0.0,0.0,0.0,1.20427596569061,21.5159511566162,0.112873218953609,0.0,34.1896324157715,0.0,318.0,0.0,0.772702872753143,792.083740234375,0.0,43.8817253112793,0.5,0.0,0.0,0.340672612190247,885.427856445312,0.0,32.6141510009766,3.0,0.111640796065331,1158.06457519531,0.0,0.0,0.0,1.0,1.0,0.0,1056.5751953125,0.0,0.0,679.586242675781,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,17.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,1.0,0.63394683599472,0.0,3.0,0.0,0.0,10.0833330154419,9.30096530914307,-0.168417930603027,2.00685381889343,0.0,0.0,58.0,-0.218943372368813,5.57458591461182,0.0,0.0,2.75469398498535,3.80622839927673,4.0,0.0,0.0294627826660872,0.992387473583221,3.75595569610596,1.85950410366058,0.0723711773753166,4.98060655593872,0.055390790104866,0.0,4.68645620346069,-0.0212198682129383,4.42106199264526,0.0584451928734779,0.42198634147644,109.0,0.61109459400177,2.35033822059631,2.81999206542969,0.0,0.0,0.649395048618317,1.70639371871948,0.0,0.0,1.81742203235626,0.0,0.56864470243454,0.0,0.87671047449112,0.078567422926426,0.0,0.242502436041832,0.0,0.281063169240952,0.0,0.0,0.449220955371857,0.62569785118103,0.0,0.0,0.0,0.0,6.08364343643188,0.0,0.0,0.0,4.58496236801147,5.96715831756592,0.0,3.1958475112915,0.0,2.30967831611633,0.0,268.059997558594,0.335568726062775,1.4760023355484,0.0,0.0,16.6468143463135,0.0,0.0,0.0,0.822777032852173,14.3246440887451,0.0604817979037762,0.0,21.4274806976318,0.0,188.0,0.0,0.387654721736908,472.321624755859,2.0,24.3035507202148,0.5,0.0,0.0,0.139851212501526,540.219787597656,0.0,15.3159589767456,1.0,0.0297298952937126,734.853393554688,0.0,0.0,0.0,1.0,1.0,0.0,612.085998535156,0.0,0.0,359.198211669922,0.0,2.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,12.0,0.0,2.0,63.3199996948242,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.215010762214661,0.0,1.0,3.96540641784668,0.0,8.10000038146973,7.56047773361206,-0.104750737547874,5.55315780639648,0.0,0.0,46.0,0.0243179220706224,4.71521425247192,0.0,0.0,1.49826681613922,3.40828394889832,1.0,0.0,0.0,0.705118358135223,2.17455840110779,1.99111115932465,-0.0614637583494186,4.16961240768433,0.0277777779847383,0.0,2.13370633125305,0.034843273460865,3.03412985801697,0.0299263969063759,0.232307806611061,76.0,0.373803436756134,0.5,2.33534574508667,0.0,0.0,0.38775846362114,0.0,4.0,0.0,1.34171581268311,0.0,0.304398387670517,0.0,0.565641164779663,0.0,0.0,0.240562617778778,0.0,0.0833333358168602,0.0,0.0,0.131445854902267,0.586206912994385,0.0,0.0,1.0,0.0,2.38110160827637,0.0,0.0,0.0,4.32192802429199,5.24221324920654,0.0,2.79375624656677,0.0,1.89240300655365,0.0,199.029998779297,0.20114566385746,1.19119846820831,0.0,0.0,11.9089260101318,1.0,0.0,0.0,0.691772222518921,10.8303689956665,0.0372324176132679,0.0,14.7710237503052,0.0,114.0,0.0,0.355156183242798,449.891967773438,0.0,13.8269233703613,0.400000005960464,0.0,0.0,0.104194834828377,493.364807128906,0.0,10.6014852523804,1.0,0.0317815840244293,616.551086425781,0.0,0.0,0.0,1.0,0.0,0.0,511.944854736328,0.0,0.0,256.833312988281,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1H3,38.0,0.0,4.0,71.5199966430664,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.4652219414711,1.0,0.0,6.14874696731567,0.0,20.3136005401611,18.0685501098633,-0.204799607396126,12.1425800323486,0.0,0.288675129413605,124.0,0.0224138014018536,11.1460838317871,1.43882024288177,0.20412415266037,4.66341161727905,8.13148307800293,0.0,0.0,0.0,2.93109703063965,6.3134708404541,5.25,0.0936954021453857,11.1552791595459,0.131026595830917,0.288675129413605,10.0939531326294,-0.0350714512169361,7.28762435913086,0.161929473280907,0.851455628871918,344.0,1.214390873909,1.44224953651428,5.72664833068848,0.288675129413605,0.144337564706802,1.68843078613281,0.0,2.0,0.0,5.14957237243652,0.20412415266037,2.19697690010071,2.0,4.06251955032349,0.0,0.0,2.37953448295593,0.908560276031494,0.206930264830589,1.0,0.0,0.309608340263367,0.168978974223137,0.0,0.0,1.0,1.0,4.13085174560547,1.0,0.0,1.65458810329437,5.58496236801147,12.8761119842529,0.0,7.43707180023193,0.0,5.76447439193726,0.0,1129.09997558594,0.792937934398651,3.48698663711548,0.0,0.0,32.6839714050293,0.0,0.0134987309575081,0.0,2.42873668670654,29.7901458740234,0.114049226045609,0.0,44.4582748413086,0.00449957698583603,1212.0,0.0,1.75879836082458,1241.14343261719,1.0,46.3630905151367,0.444444447755814,0.0,0.0,1.10155487060547,1482.58923339844,0.0,54.2169647216797,0.0,0.591061413288116,1981.23522949219,0.0,0.0,0.0,4.0,4.0,3.0,2254.93408203125,1.86821699142456,0.0,2305.02514648438,0.977589190006256,5.0,0.125,3.0,4.0,0.0,0.0,0.0,0.0
+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%29,22.0,1.0,5.0,,0.0,0.0,2.0,0.0,1.0,1.0,0.615800738334656,0.0,1.0,0.0,0.0,13.0666666030884,11.5854215621948,-0.265105962753296,2.14426136016846,0.0,0.0,72.0,-0.140970304608345,6.93042802810669,0.0,0.0,3.08845400810242,5.36507940292358,1.0,0.0,0.0,1.38796746730804,3.92510628700256,3.22560000419617,0.109528243541718,6.52161312103271,0.0139754246920347,0.0,5.56965589523315,-0.0290017742663622,5.08916997909546,0.0507496558129787,0.454530030488968,181.0,1.02563977241516,0.5,3.26132869720459,0.0,0.0,1.10239863395691,0.666666686534882,0.0,0.0,2.39483785629272,0.0,1.18374264240265,0.0,1.51464402675629,0.0,0.0,0.787346482276917,0.0,0.0453609228134155,0.0,0.0,0.213518694043159,0.764089107513428,0.0,0.0,0.0,0.0,6.53404712677002,0.0,0.0,0.0,4.90689039230347,8.64113235473633,0.0,4.332848072052,0.0,3.18774819374084,0.0,190.080001831055,0.508093118667603,2.09870171546936,0.25,0.0,34.9709358215332,1.0,0.0,0.0,1.11214649677277,21.312183380127,0.131667032837868,0.0,33.5544319152832,0.0,372.0,0.0,0.595783889293671,768.039245605469,0.0,46.314998626709,0.5,0.0,0.0,0.308638602495193,872.111694335938,0.0,34.1774024963379,3.0,0.103565268218517,1177.1787109375,0.0,0.0,0.0,1.0,1.0,1.0,1144.91320800781,0.0,0.0,740.218811035156,0.0,3.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,7.0,,2.0,26.0200004577637,,0.0,,0.0,,0.666666686534882,0.0410009883344173,0.0,0.0,3.30192732810974,,6.125,5.98312759399414,-0.0123502882197499,5.65685415267944,,0.0,36.0,-0.00201437715440989,3.78769373893738,0.0,0.0,0.81649661064148,2.51999998092651,,0.0,0.0,0.577350258827209,0.760079681873322,1.79999995231628,-0.0010634494246915,3.3650438785553,0.0277777779847383,0.0,1.13807117938995,-0.0180799681693316,2.30453038215637,0.0475345477461815,0.0,58.0,0.329329013824463,0.0,1.4267463684082,0.0,0.0,0.259733587503433,0.0,4.0,,1.30473780632019,0.0,0.316126346588135,,0.333333343267441,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,,0.16666667163372,0.609652638435364,0.0,0.0,0.0,0.0,0.333333343267441,,0.0,0.0,4.0,5.0206446647644,,2.67698907852173,,1.98798704147339,0.0,140.020004272461,0.285207271575928,1.12198138237,0.0,0.0,16.0727424621582,1.0,0.0,0.0,0.588768482208252,10.1179227828979,0.0,0.0,14.2358455657959,0.0,62.0,,0.440440118312836,411.37646484375,0.0,11.2358455657959,0.400000005960464,0.0,0.0,0.095069095492363,436.046875,0.0,4.11792278289795,0.0,0.0,513.993774414062,,0.0,0.0,,0.0,,341.955291748047,0.0,,91.2741775512695,0.0,6.0,0.0,0.0,0.0,,,0.0,
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0143147800117731,0.0,2.0,0.0,0.0,6.0,5.154700756073,-0.00477159349247813,0.0,0.0,0.0,22.0,-0.00715739000588655,2.64273452758789,0.0,0.0,1.33333337306976,2.22222232818604,0.0,0.0,0.0,0.666666686534882,0.0,3.0,0.00477159349247813,2.48803377151489,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.333333343267441,24.0,16.2994041442871,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.651144683361053,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.58496260643005,11.1418514251709,0.0,5.32092571258545,0.0,8.96403408050537,0.0,5.03999996185303,3.21428561210632,6.42857122421265,0.0,0.0,448.554656982422,0.0,0.0,0.0,0.0,43.2636795043945,10.3316326141357,0.0,265.541015625,0.0,29.0,0.0,0.0,1556.37353515625,0.0,446.554656982422,0.333333343267441,0.0,0.0,0.0,1504.93591308594,0.0,0.0,2.0,0.0,1472.36682128906,0.0,0.0,0.0,0.0,0.0,0.0,745.617614746094,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,20.0,0.0,1.0,,0.0,0.0,0.0,0.0,2.0,0.800000011920929,0.46637150645256,2.0,1.0,5.69588470458984,0.0,11.484375,10.8889055252075,-0.228901341557503,5.84420585632324,0.0,0.117851130664349,78.0,-0.0797488838434219,7.1816873550415,2.0800838470459,0.235702261328697,2.58098244667053,4.47258996963501,0.0,0.0,0.0883883461356163,1.19065701961517,3.88031935691833,2.24000000953674,0.128975421190262,6.41732883453369,0.194558545947075,0.117851130664349,4.85832357406616,-0.0559870675206184,5.11124563217163,0.216861382126808,0.395695686340332,211.0,1.10687875747681,0.0,3.92504262924194,0.20412415266037,0.0589255653321743,1.29663181304932,0.81649661064148,5.0,0.0,2.65130281448364,0.439826399087906,1.30037224292755,0.0,1.47336196899414,0.185892507433891,0.0,0.93675309419632,0.0,0.692402184009552,1.0,0.0,0.92249447107315,0.871870398521423,0.0,0.0,1.0,1.0,1.65096366405487,0.0,0.0,2.38110160827637,4.90689039230347,8.89595317840576,0.0,5.08189058303833,0.0,3.72301459312439,0.0,690.030029296875,0.613547742366791,2.53556561470032,0.0,0.333333343267441,17.3234062194824,0.0,0.0589255653321743,0.0,1.56783843040466,17.6604595184326,0.141058772802353,0.0,22.7670211791992,0.0196418557316065,378.0,0.0,0.912188827991486,765.213562011719,1.0,23.2093982696533,0.444444447755814,0.0,0.0,0.44832056760788,896.080688476562,0.16666667163372,19.6567363739014,1.0,0.229254543781281,1097.31420898438,0.0,0.0,0.0,1.0,3.0,0.0,1037.65637207031,2.58189058303833,0.0,805.167236328125,1.94416129589081,5.0,0.894427180290222,1.0,1.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,76.0,0.0,3.0,181.619995117188,0.0,0.0,0.0,0.0,0.0,0.833333313465118,0.846275269985199,3.0,8.0,2.40685200691223,0.0,25.1036739349365,23.9113311767578,-0.1579450070858,12.9168510437012,0.0,0.0,186.0,-0.084120087325573,14.7725210189819,2.26532769203186,0.0,10.2653741836548,8.29369831085205,5.0,0.0,0.0,3.92550897598267,18.6380615234375,3.37035131454468,-0.253435164690018,15.2437801361084,0.0923945754766464,0.262891709804535,30.5482654571533,-0.0936982557177544,13.5286750793457,0.267828583717346,1.96559751033783,582.0,4.17410087585449,5.04098844528198,12.2058353424072,0.0,0.286477595567703,6.37066555023193,0.0,3.0,0.0,9.7955389022827,0.0,9.1393928527832,0.0,7.41565561294556,0.0,0.0,5.416428565979,0.0,0.171475127339363,1.0,0.0,0.660680532455444,0.864234209060669,0.0,0.0,6.0,2.0,25.2554893493652,1.0,0.0,9.8627405166626,6.0,17.6565856933594,0.0,9.9702548980713,0.0,8.96185398101807,0.0,2372.10009765625,1.87493407726288,7.00558853149414,0.0,0.0,38.9157295227051,1.0,0.096824586391449,0.200000002980232,5.48943710327148,38.321475982666,0.637144446372986,0.0,64.6975860595703,0.0678079873323441,2350.0,0.0,4.17581415176392,2743.00634765625,2.0,88.2319030761719,0.454545468091965,0.0,0.0,2.8578634262085,3484.29223632812,0.650697648525238,98.5991744995117,1.0,1.92368590831757,5654.87744140625,0.0,0.0,0.0,3.0,1.0,0.0,6900.216796875,2.06384205818176,0.0,6625.544921875,8.43919086456299,8.0,1.59069108963013,2.0,1.0,0.0,0.0,0.25,0.0
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,3.0,0.0,0.0,70.0,0.0,0.0,0.0,0.0,1.0,1.0,0.383322209119797,1.0,0.0,0.0,0.0,6.0,4.99156379699707,-0.331193804740906,0.0,0.0,0.0,20.0,0.191814437508583,2.77005553245544,0.0,0.0,0.288675129413605,3.20000004768372,1.0,0.0,0.0,0.40824830532074,0.288675129413605,5.33333349227905,-0.0394734553992748,2.18252205848694,0.0,0.0,0.0,-0.0128082726150751,0.866025388240814,0.0,0.0,31.0,0.079056940972805,0.5,0.577350258827209,0.0,0.0,0.079056940972805,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,4.47081708908081,0.0,2.8913471698761,0.0,1.5194103717804,0.0,114.040000915527,0.111803397536278,0.803438544273376,0.0,0.0,13.9738206863403,0.0,0.0,0.0,0.370425850152969,12.6378469467163,0.0,0.0,9.23433876037598,0.0,32.0,0.0,0.0,74.9427642822266,0.0,5.24302339553833,0.5,0.0,0.0,0.0,65.1851119995117,0.0,2.66418385505676,0.0,0.0,53.243824005127,0.0,0.0,0.0,1.0,2.0,0.0,34.7199935913086,1.0,0.0,18.3927516937256,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,13.0,0.0,0.0,45.6100006103516,0.0,0.0,0.0,0.0,0.0,0.75,0.208221346139908,3.0,1.0,3.58146524429321,1.0,12.0,9.39734077453613,-0.177008062601089,2.12570738792419,0.0,0.0,46.0,0.14406281709671,5.75674867630005,0.0,0.0,1.02022004127502,7.63888883590698,0.0,0.0,0.0,0.402368932962418,1.44280898571014,5.32544374465942,-0.0693128257989883,4.10338878631592,0.0,0.0,1.65829122066498,-0.00612780265510082,2.86768674850464,0.0,0.117851130664349,116.0,0.577858865261078,0.0,2.14599895477295,0.0,0.0,0.871702790260315,0.0,0.0,0.0,1.26007962226868,0.0,1.02500665187836,0.0,0.477670907974243,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.791540503501892,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.58496236801147,9.11574077606201,0.0,5.65990447998047,0.0,3.90123462677002,0.0,768.030029296875,0.223606795072556,2.30688452720642,0.0,0.0,19.2622108459473,0.0,0.0,0.0,1.6610734462738,15.1702184677124,0.0559016987681389,0.0,19.2254848480225,0.0,220.0,0.0,1.05626559257507,721.189575195312,0.0,17.8344020843506,0.428571432828903,0.0,0.0,0.499101728200912,736.148559570312,0.451168537139893,17.5020313262939,0.0,0.193649172782898,808.208618164062,0.0,0.0,0.0,1.0,6.0,0.0,810.279907226562,4.58965730667114,0.0,697.434143066406,0.825481832027435,0.0,0.0,2.0,5.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,39.0,0.0,4.0,71.5199966430664,0.0,0.0,0.0,0.0,0.0,1.0,0.463155657052994,4.0,0.0,0.5,0.0,21.043478012085,18.1103668212891,-0.196247428655624,5.60793161392212,0.0,0.0,116.0,0.00787213258445263,10.3738040924072,1.0,0.0,5.45274448394775,7.92000007629395,0.0,0.0,0.0,3.33808398246765,7.7232494354248,4.9886622428894,0.0899641513824463,10.9928312301636,0.020833333954215,0.288675129413605,11.4156951904297,-0.0273882932960987,7.02354145050049,0.0383675172924995,1.05515933036804,275.0,1.78220582008362,1.44224953651428,5.75495624542236,0.0,0.144337564706802,2.66484522819519,0.0,2.0,0.0,4.68422794342041,0.0,2.92824816703796,2.0,3.88191843032837,0.0,0.0,1.59969186782837,0.908560276031494,0.0555555559694767,1.0,0.0,0.124002821743488,0.835603833198547,0.0,0.0,1.0,0.0,6.35979080200195,1.0,0.0,1.81712055206299,5.52356195449829,12.9179286956787,0.0,6.69856309890747,0.0,5.46984958648682,0.0,1015.09997558594,1.06794381141663,3.16128253936768,0.0,0.0,31.6839733123779,0.0,0.0134987309575081,0.0,2.42342233657837,27.7901458740234,0.253803461790085,0.0,45.7906455993652,0.00449957698583603,1042.0,0.0,1.3601850271225,1227.88500976562,2.0,46.8645324707031,0.5,0.0,0.0,0.729861319065094,1451.73327636719,1.88988161087036,55.2169647216797,0.0,0.331843882799149,2089.86694335938,0.0,0.0,0.0,4.0,5.0,3.0,2355.82861328125,1.60000002384186,0.0,2339.4501953125,7.77664518356323,5.0,0.571428596973419,2.0,0.0,0.0,0.0,0.0,0.0
+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,28.0,0.0,4.0,0.0,0.0,0.0,5.0,0.0,0.0,1.0,0.181655734777451,0.0,0.0,8.69190216064453,0.0,15.3900003433228,14.0436058044434,-0.0869998782873154,15.6241292953491,0.0,0.0,98.0,-0.0154476864263415,8.8760290145874,2.30940103530884,0.0,3.20785856246948,6.18549346923828,0.0,0.0,0.0,2.37293410301208,5.42788887023926,3.98615908622742,0.012772997841239,8.93171310424805,0.0555555559694767,0.288675129413605,7.53105354309082,0.0449863858520985,6.13676261901855,0.095069095492363,0.38490018248558,290.0,2.37673115730286,0.0,5.08907318115234,0.0,0.096225045621395,3.64608716964722,0.0,8.0,0.0,4.08747339248657,0.0,4.33341360092163,0.0,2.3177433013916,0.0,0.0,1.95164883136749,0.0,0.16666667163372,1.0,0.0,0.262891709804535,0.697299659252167,0.0,0.0,2.0,1.0,3.34162521362305,0.0,0.0,1.99053585529327,5.24792766571045,13.3656196594238,0.0,7.34349346160889,0.0,7.31953859329224,0.0,499.049987792969,2.48497605323792,3.8926100730896,0.0,0.0,57.5637664794922,0.0,0.420848786830902,0.0,2.88878059387207,29.7586860656738,0.326477825641632,0.0,65.800422668457,0.105212196707726,678.0,0.0,1.95020616054535,1673.93530273438,1.0,47.5173721313477,0.5,0.0,0.0,1.02205514907837,1946.03723144531,0.0,55.3243217468262,0.0,0.878574252128601,2693.67822265625,0.0,0.0,0.0,0.0,1.0,0.0,2666.55395507812,0.0,0.0,2458.00244140625,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,28.0,0.0,2.0,,0.0,0.0,0.0,0.5,0.0,0.75,0.341001242399216,2.0,1.0,3.96540641784668,0.0,12.4567470550537,11.9222850799561,-0.259424895048141,6.01872634887695,0.0,0.0,86.0,0.276938706636429,7.43235731124878,0.0,0.0,3.58151912689209,4.34911251068115,0.0,0.0,0.0,1.97523474693298,7.44410753250122,2.20415234565735,-0.261385858058929,7.53001356124878,0.0520142391324043,0.20412415266037,9.46625232696533,0.0714824572205544,5.61856079101562,0.0994400382041931,0.530697226524353,179.0,1.65964698791504,0.94494080543518,5.48128986358643,0.0,0.0680413842201233,2.54656839370728,0.0,4.0,0.0,3.3772406578064,0.0,2.71830129623413,0.0,2.36492729187012,0.0,0.0,1.37829053401947,0.0,0.122617043554783,0.0,0.0,0.303125232458115,0.78154319524765,1.0,0.0,1.0,0.0,3.14734530448914,1.0,0.0,0.0,5.0,9.42581939697266,0.0,5.69731140136719,0.0,4.71716976165771,0.0,601.059997558594,0.855325043201447,3.21429538726807,0.0,0.0,25.1711368560791,0.0,0.0323152802884579,0.0,2.48804807662964,27.1703758239746,0.233161211013794,0.0,36.074161529541,0.00932861771434546,382.0,0.0,1.39613258838654,1261.48596191406,1.0,41.2214813232422,0.428571432828903,0.0,0.0,0.823575437068939,1496.51354980469,0.5,37.2580032348633,1.0,0.45406386256218,2227.17749023438,1.0,0.0,0.0,3.0,2.0,0.0,2239.96362304688,1.34275674819946,0.0,1770.99816894531,2.87443280220032,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,34.0,0.0,3.0,35.5299987792969,0.0,0.0,0.0,0.0,2.0,0.875,0.394652277231216,4.0,2.0,13.4274263381958,0.0,20.7270412445068,18.7338409423828,-0.227085039019585,16.5227203369141,0.0,0.16666667163372,136.0,0.0654188469052315,12.3750476837158,1.5474466085434,0.512891709804535,3.77821469306946,9.0,0.0,0.0,0.407229274511337,2.38108277320862,5.5912127494812,5.51770114898682,-0.0492792539298534,11.7762222290039,0.572006940841675,0.16666667163372,7.23982620239258,-0.0530009195208549,8.62395191192627,0.598720610141754,0.282117545604706,644.0,2.22246408462524,0.0,7.03526210784912,0.16666667163372,0.136082768440247,2.40153884887695,0.534522473812103,9.0,0.0,5.55336618423462,0.547409534454346,2.70212411880493,0.0,3.16624927520752,0.496193736791611,1.0,2.08709526062012,0.0,1.1257266998291,1.0,0.0,1.37706232070923,0.872570931911469,0.0,1.0,2.0,2.0,5.31624794006348,0.0,0.0,2.38249540328979,5.70043992996216,15.8600549697876,0.0,9.0121431350708,0.0,7.73906850814819,0.0,2266.03002929688,1.68096351623535,4.76929140090942,0.0,0.200000002980232,28.3234062194824,0.0,0.16666667163372,0.0,3.09532594680786,29.6604595184326,0.193447262048721,0.0,40.0991134643555,0.096225045621395,1945.0,0.0,2.11736416816711,1597.27319335938,2.0,37.6530113220215,0.466666668653488,0.0,0.0,0.959482610225677,1850.11791992188,1.62865054607391,36.9851036071777,1.0,0.458404421806335,2330.04858398438,0.0,0.0,0.0,1.0,5.0,0.0,2140.37939453125,4.95191383361816,0.0,1986.35803222656,6.24484920501709,12.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0
+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%29,17.0,0.0,2.0,,0.0,1.5,0.0,0.0,1.0,1.0,0.402431428432465,1.0,1.0,3.96540641784668,0.0,10.5155553817749,9.96625518798828,-0.397355079650879,5.61932992935181,0.0,0.0,70.0,0.360863924026489,6.79202508926392,0.0,0.0,1.70845210552216,4.67999982833862,1.0,0.0,0.0360843911767006,0.826132595539093,2.593590259552,2.53439998626709,-0.295625060796738,5.89116859436035,0.0855818763375282,0.0,3.10000276565552,0.218632310628891,4.77128791809082,0.0905647873878479,0.0833333358168602,185.0,0.483388423919678,0.0,3.78574156761169,0.0,0.0,0.637202382087708,0.5,4.0,0.0,2.86263370513916,0.0,0.604162633419037,0.0,1.83369731903076,0.096225045621395,0.0,1.34748339653015,0.0,0.287457466125488,0.0,0.0,0.397697448730469,0.759437441825867,2.0,0.0,0.0,0.0,2.67269611358643,0.0,0.0,0.0,4.80735492706299,7.6894268989563,0.0,4.22248554229736,0.0,2.85259318351746,0.0,494.049987792969,0.249712124466896,1.9336199760437,0.0,0.0,16.6289024353027,0.0,0.0,0.0,1.29321253299713,16.99338722229,0.020833333954215,0.0,23.626106262207,0.0,314.0,0.0,0.795491576194763,733.778747558594,1.0,19.491943359375,0.5,0.0,0.0,0.39181986451149,842.078369140625,0.0,15.878604888916,0.0,0.223214328289032,1135.83813476562,0.0,0.0,0.0,0.0,0.0,0.0,912.434448242188,0.534522473812103,0.0,655.700012207031,0.970983564853668,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+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%29,34.0,0.0,2.0,0.0,0.0,3.63872194290161,1.0,0.0,1.0,1.0,0.707091867923737,2.0,2.0,3.96540641784668,0.0,19.3263893127441,17.0351696014404,-0.598640203475952,5.2049355506897,0.0,0.0,116.0,0.618896842002869,10.8136987686157,0.0,0.0,3.82744979858398,8.39273357391357,1.0,0.0,0.0,2.38962864875793,7.00676155090332,5.5,-0.718420326709747,10.3543910980225,0.0486111119389534,0.20412415266037,8.21118927001953,0.61362761259079,7.44093608856201,0.0942388847470284,0.367851138114929,446.0,1.56691825389862,0.94494080543518,6.60300874710083,0.0,0.0833333358168602,2.12365484237671,0.412740916013718,4.0,0.0,4.18325662612915,0.0,2.04141855239868,0.0,2.72118449211121,0.0,0.0,1.4756852388382,0.0,0.151374712586403,0.0,0.0,0.289266437292099,0.934095621109009,3.0,0.0,0.0,0.0,4.09288930892944,0.0,0.0,0.0,5.52356195449829,13.5314903259277,0.0,7.69405603408813,0.0,5.84090280532837,0.0,1094.10998535156,0.887907803058624,3.91054916381836,0.0,0.0,41.7383232116699,0.0,0.0323152802884579,0.0,2.6632125377655,37.339729309082,0.148494318127632,0.0,50.3307647705078,0.00932861771434546,1268.0,0.0,1.45293772220612,1637.87683105469,2.0,57.7764625549316,0.5,0.0,0.0,0.72405070066452,1873.62878417969,0.200000002980232,56.3707275390625,0.0,0.344167679548264,2577.07470703125,1.0,0.0,0.0,2.0,2.0,0.0,2492.36206054688,0.764521598815918,0.0,2231.55932617188,2.71335864067078,6.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,15.0,0.0,2.0,46.5299987792969,0.0,0.0,0.0,0.0,1.0,0.800000011920929,0.326969474554062,1.0,1.0,5.03405094146729,0.0,11.0769233703613,9.6817979812622,-0.202349692583084,8.10121250152588,0.0,0.0,58.0,0.0776524692773819,6.23638200759888,0.0,0.0,1.42846834659576,5.671875,1.0,0.0,0.0,0.6910440325737,1.67441380023956,3.70370364189148,-0.00718582887202501,5.13946437835693,0.0277777779847383,0.0,2.04430079460144,-0.00793563667684793,3.87827062606812,0.0263114888221025,0.117851130664349,172.0,0.327908039093018,0.16666667163372,2.6167004108429,0.0,0.0,0.329024136066437,0.577350258827209,4.0,0.0,2.04807662963867,0.0,0.336629718542099,0.0,1.20447516441345,0.0,0.0,0.514425337314606,0.0,0.0833333358168602,0.0,0.0,0.131445854902267,0.766338765621185,0.0,0.0,1.0,0.0,1.31037068367004,0.0,0.0,0.0,4.70043992996216,7.48732471466064,0.0,4.19900417327881,0.0,2.68279314041138,0.0,469.029998779297,0.199535593390465,1.54028749465942,0.0,0.0,15.3234071731567,0.0,0.0,0.0,0.875606000423431,14.3283681869507,0.0138888889923692,0.0,18.434928894043,0.0,274.0,0.0,0.562857329845428,577.852966308594,0.0,17.6567363739014,0.444444447755814,0.0,0.0,0.239338234066963,622.098754882812,0.0,12.9925518035889,1.0,0.0983586758375168,752.699890136719,0.0,0.0,0.0,1.0,2.0,0.0,669.858520507812,1.53778803348541,0.0,463.675109863281,0.552604734897614,5.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.222923904657364,0.0,0.0,0.0,0.0,5.0,4.5,-0.173871904611588,0.0,0.0,0.0,20.0,0.0624099485576153,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,,0.0,3.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.619650602340698,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,4.27964496612549,0.0,1.88982236385345,0.0,2.57142853736877,0.0,4.03999996185303,1.4578629732132,0.0,0.0,0.0,29.6403045654297,0.0,0.275510191917419,0.0,0.0,10.4369974136353,0.0,0.0,40.1453018188477,0.0,16.0,0.0,0.0,198.49528503418,0.0,0.0,0.5,0.0,0.0,0.0,189.3271484375,0.0,0.0,0.0,0.0,190.608612060547,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,21.0,0.0,2.0,35.8300018310547,0.0,0.0,0.0,0.5,0.0,1.0,0.468754917383194,2.0,1.0,3.53277564048767,0.0,14.0625,12.3449354171753,-0.378765612840652,5.77497339248657,0.0,0.0,78.0,0.24727563560009,7.30354881286621,1.51967132091522,0.0,3.39971566200256,5.55765581130981,1.0,0.0,0.0,2.283522605896,3.26556587219238,4.42361116409302,-0.0835680961608887,7.55258321762085,0.0277777779847383,0.288675129413605,4.3537712097168,-0.103376008570194,4.85074377059937,0.0263114888221025,0.668714940547943,200.0,0.73736035823822,0.0,3.08958840370178,0.0,0.144337564706802,0.559092283248901,0.0,4.0,0.0,2.51276445388794,0.0,0.601892173290253,0.0,1.39882230758667,0.0,0.0,1.07689714431763,0.0,0.0833333358168602,1.0,0.0,0.100592233240604,0.792429327964783,0.0,0.0,1.0,0.0,1.19055080413818,1.0,0.0,1.21644043922424,5.0,8.7849349975586,0.0,4.42716836929321,0.0,3.35431790351868,0.0,489.059997558594,0.560337424278259,1.80258059501648,0.0,0.0,22.0005779266357,0.0,0.0134987309575081,0.0,0.967251718044281,18.9083728790283,0.080435648560524,0.0,31.0507774353027,0.00449957698583603,457.0,0.0,0.630167424678802,706.29638671875,0.0,26.3179130554199,0.5,0.0,0.0,0.270296722650528,784.760131835938,0.5,21.8196353912354,0.0,0.14745432138443,1021.42913818359,0.0,0.0,0.0,0.0,1.0,3.0,933.098510742188,1.40537643432617,0.0,731.449401855469,1.65096366405487,5.0,0.28571429848671,0.0,0.0,1.0,0.0,0.0,0.0
+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%2Fs1,121.0,0.0,0.0,,0.0,0.0,0.0,0.0,10.0,1.0,2.0524959564209,10.0,4.0,14.503776550293,0.0,49.8922996520996,44.6722679138184,-1.00763356685638,47.2979698181152,0.0,0.0,340.0,-0.0970097929239273,29.4974250793457,5.87974643707275,0.0,13.5404386520386,21.1072673797607,3.0,0.0,0.0416666679084301,5.51196813583374,22.5870456695557,10.6835670471191,-0.178734108805656,27.8709812164307,0.239431649446487,0.221225038170815,33.1818656921387,0.344570219516754,24.4919681549072,0.504789769649506,1.63444399833679,2323.0,6.34796667098999,0.638092994689941,20.3355770111084,0.0,0.126679942011833,9.1360912322998,4.37325000762939,0.0,0.0,16.5161323547363,0.0,11.33873462677,0.0,11.8594646453857,0.0833333358168602,0.0,9.16152095794678,0.0,0.506729900836945,2.0,0.0,1.32734656333923,0.889391303062439,0.0,7.0,3.0,5.0,0.0,0.0,0.0,7.52658414840698,6.95419645309448,38.215877532959,0.0,22.8596954345703,0.0,18.9557609558105,0.0,15818.1396484375,3.03833699226379,14.5039873123169,0.0,6.05961799621582,72.8425674438477,0.0,0.071288488805294,0.0,10.5597095489502,75.9702072143555,0.569714188575745,0.0,117.71736907959,0.0347569063305855,17028.0,0.0,7.45288896560669,4809.3720703125,18.0,141.58723449707,0.5,0.0,0.0,4.5650806427002,5770.3603515625,4.05373430252075,145.250183105469,1.0,3.11994409561157,8491.5498046875,0.0,0.0,0.0,1.0,11.0,0.0,9619.5458984375,16.2599964141846,0.0,9638.638671875,26.5580558776855,7.0,2.26417469978333,19.0,7.0,0.0,0.0,0.16666667163372,0.0
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,14.0,0.0,0.0,86.7099990844727,1.0,0.0,0.0,0.0,1.0,1.0,0.286580353975296,3.0,0.0,2.89720273017883,2.0,13.0,10.1568546295166,-0.242748066782951,0.0,0.0,0.0,52.0,0.2088283598423,6.1819806098938,0.0,0.0,1.43566012382507,7.40816307067871,0.0,0.0,0.0,0.926776707172394,2.17049503326416,6.12244892120361,-0.118126168847084,4.76776695251465,0.0,0.176776692271233,2.00888347625732,-0.00190092669799924,3.12132024765015,0.0,0.0,138.0,1.8405876159668,0.0,2.18566012382507,0.0,0.0,2.75828766822815,0.5,0.0,0.0,1.45710682868958,0.0,2.76215481758118,0.0,0.592830061912537,0.0,0.0,0.301776707172394,0.0,0.0,0.0,0.0,0.0,0.714299917221069,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.70043992996216,10.4726762771606,0.0,7.33403301239014,0.0,6.33054780960083,0.0,805.049987792969,1.09599328041077,5.16705656051636,0.0,0.0,32.4548568725586,0.0,0.16778901219368,0.0,3.89250564575195,32.3120613098145,0.0,0.0,39.5359992980957,0.0,276.0,0.0,2.96262621879578,790.868957519531,0.0,30.4156894683838,0.5,0.0,0.0,1.43813097476959,822.57568359375,0.409913837909698,25.4972801208496,0.0,0.740656554698944,928.455749511719,0.0,0.0,0.0,1.0,6.0,0.0,893.053466796875,4.15736055374146,0.0,784.805786132812,0.0,0.0,0.0,2.0,5.0,0.0,0.0,0.0,0.0
+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,27.0,0.0,3.0,,0.0,0.0,0.0,0.0,2.0,1.0,0.61980938911438,0.0,0.0,4.87876176834106,0.0,13.0050001144409,12.7507123947144,-0.47565495967865,12.2839937210083,0.0,0.0,100.0,0.274719446897507,8.60528469085693,1.32454168796539,0.0,3.24401473999023,4.83555555343628,0.0,1.0,0.10416666418314,1.94868838787079,5.9260950088501,2.40000009536743,-0.10408503562212,8.35424041748047,0.145582914352417,0.25,8.07156562805176,0.0108337011188269,6.66306924819946,0.162817075848579,0.247193872928619,246.0,1.15677285194397,0.0,6.06377601623535,0.0,0.0,1.69709599018097,0.0,3.0,0.0,4.66369438171387,0.0,1.81945860385895,0.0,3.0883526802063,0.201184466481209,0.0,2.16496467590332,0.0,0.493120849132538,1.0,1.0,0.789246201515198,0.840407490730286,1.0,0.0,1.0,2.0,5.67623996734619,0.0,0.0,1.67081260681152,5.16992521286011,9.32060432434082,0.0,5.5963716506958,0.0,4.34232664108276,0.0,594.059997558594,0.55030745267868,3.23851728439331,0.25,0.5,23.2730026245117,0.0,0.0119047621265054,0.0,2.42321848869324,22.9904937744141,0.104725830256939,0.0,38.5317687988281,0.0,555.0,0.0,1.42742276191711,981.357421875,2.0,31.6523418426514,0.5,1.0,0.0,0.812174081802368,1186.80590820312,0.0,31.0123291015625,0.0,0.47149869799614,1728.79443359375,0.0,0.0,0.0,0.0,2.0,2.0,1542.90002441406,0.0,0.0,1354.5654296875,0.0,5.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,11.0,0.0,0.0,94.0,1.0,0.0,0.0,0.0,1.0,0.666666686534882,0.417277187108994,3.0,1.0,0.0,1.0,10.0,8.19867038726807,-0.369916975498199,0.0,0.0,0.0,42.0,0.349547892808914,4.53782272338867,0.0,0.0,1.94841480255127,4.0,1.0,0.0,0.0,1.33502495288849,2.64946508407593,3.70247936248779,-0.282145082950592,4.11573791503906,0.0,0.176776692271233,1.86913502216339,0.11801590025425,2.608154296875,0.0,0.0,70.0,1.01645171642303,0.25,1.5242737531662,0.0,0.0,1.08075726032257,0.70710676908493,0.0,0.0,0.577350258827209,0.0,0.594219148159027,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.708232641220093,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,7.10682487487793,0.0,4.25034856796265,0.0,3.18897604942322,0.0,271.059997558594,0.587174296379089,2.13226652145386,0.0,0.0,24.4615612030029,0.0,0.0612678863108158,0.0,1.02398812770844,24.2630100250244,0.0,0.0,26.8959255218506,0.0,122.0,0.0,0.354670852422714,367.042053222656,0.0,20.346492767334,0.400000005960464,0.0,0.0,0.0,374.647430419922,0.646330416202545,15.4393062591553,1.0,0.0,444.134765625,0.0,0.0,0.0,1.0,1.0,0.0,382.892211914062,0.0,0.0,268.755554199219,1.19055080413818,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+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%29,38.0,0.0,6.0,80.6699981689453,0.0,0.0,1.0,0.0,1.0,1.0,0.671149611473083,0.0,1.0,4.52188587188721,0.0,20.3136005401611,18.0685501098633,-0.316678464412689,14.4383792877197,0.0,0.0,124.0,0.0776693597435951,11.0912427902222,1.46579539775848,0.0,5.11621618270874,8.13148307800293,1.0,0.0,0.0,3.05568814277649,6.55718564987183,5.25,0.0330509319901466,11.3438882827759,0.0481125228106976,0.288675129413605,9.29257202148438,-0.3865966796875,7.9840874671936,0.0817336365580559,0.878584921360016,465.0,1.24337410926819,1.62865054607391,6.15186405181885,0.0,0.144337564706802,1.37565720081329,0.730296730995178,6.0,0.0,5.14406204223633,0.0,1.51420867443085,1.0,3.12564563751221,0.0,0.0,2.19868588447571,0.0,0.136082768440247,1.0,0.0,0.276854544878006,0.93472146987915,0.0,0.0,2.0,0.0,6.48384094238281,0.0,0.0,1.50699305534363,5.58496236801147,12.2593088150024,0.0,6.53469562530518,0.0,4.89344024658203,0.0,472.100006103516,0.727733850479126,3.17750811576843,0.0,0.0,40.4512176513672,0.0,0.0134987309575081,0.0,2.01516962051392,31.2985782623291,0.116858467459679,0.0,51.6930084228516,0.00449957698583603,1421.0,0.0,1.30798602104187,1216.50219726562,0.0,52.8098297119141,0.5,0.0,0.0,0.613401293754578,1424.49877929688,0.0,49.9362373352051,1.0,0.331163734197617,1982.07556152344,0.0,0.0,0.0,3.0,1.0,3.0,2007.41613769531,0.0,0.0,1684.88427734375,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,21.0,0.0,1.0,41.8199996948242,,0.0,,0.0,1.0,1.0,0.27905410528183,1.0,1.0,8.73702907562256,,11.484375,10.6733617782593,-0.258491635322571,11.1401453018188,0.0,0.0,74.0,0.199997544288635,7.30886173248291,0.0,0.0,1.81439781188965,5.36507940292358,1.0,0.0,0.0,0.75809121131897,2.83498930931091,2.76543211936951,-0.0879223123192787,6.14849710464478,0.0518340393900871,0.0,3.97108125686646,0.00060497474623844,5.12524175643921,0.0675251036882401,0.136082768440247,194.0,0.570337891578674,0.0,4.04780149459839,0.0,0.0,0.765579283237457,0.5,7.0,0.0,3.36411070823669,0.0,0.857429087162018,0.0,2.09264492988586,0.0,0.0,1.38631558418274,0.0,0.151374712586403,0.0,0.0,0.251375645399094,0.791488230228424,0.0,0.0,2.0,0.0,3.14734530448914,0.0,0.0,0.0,4.90689039230347,8.3441276550293,,4.62404251098633,,3.08552765846252,0.0,519.030029296875,0.255252510309219,2.14216327667236,0.0,0.0,16.9089260101318,0.0,0.0,0.0,1.42868208885193,17.3286457061768,0.0410666055977345,2.0,23.5455856323242,0.0,362.0,0.0,0.969816863536835,846.215026855469,0.0,23.1587371826172,0.5,0.0,0.0,0.464180260896683,968.264526367188,0.0,18.9928302764893,0.0,0.250395506620407,1294.69812011719,,0.0,0.0,0.0,0.0,,1243.97448730469,1.07576775550842,,913.325561523438,1.01626551151276,8.0,0.0,0.0,0.0,1.0,,0.0,
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,5.0,,1.0,0.0,,0.0,,0.0,,0.333333343267441,0.0253398139029741,0.0,0.0,6.08364343643188,,5.14285707473755,5.11288404464722,-0.00822960771620274,3.04182171821594,,0.0,30.0,-0.0041178073734045,3.3938467502594,0.0,0.0,0.40824830532074,2.34375,,0.0,0.0,0.288675129413605,0.433012694120407,1.5,-0.000310150673612952,2.74318218231201,0.0320750139653683,0.0,0.40824830532074,-1.23409672596608e-05,1.89384686946869,0.0363696478307247,0.0,45.0,0.218217894434929,0.0,1.30671286582947,0.0,0.0,0.188982233405113,0.0,5.0,,0.901047587394714,0.0,0.145478591322899,,0.20412415266037,0.0,0.0,0.0,0.0,0.102062076330185,0.0,,0.102062076330185,0.437964081764221,,0.0,0.0,0.0,0.0,,0.0,0.0,3.80735492706299,4.5206446647644,,2.4776303768158,,1.73200392723083,0.0,102.01000213623,0.188982233405113,0.985086858272552,0.0,0.0,14.7127532958984,0.0,0.0,0.0,0.560145676136017,8.95173740386963,0.0,0.0,11.9034748077393,0.0,42.0,,0.31843826174736,338.915740966797,0.0,8.90347480773926,0.25,0.0,0.0,0.0727392956614494,351.276214599609,0.0,2.95173740386963,0.0,0.0,386.591156005859,,0.0,0.0,,0.0,,229.686569213867,0.0,,38.188850402832,0.0,6.0,0.0,0.0,0.0,,,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%29,53.0,0.0,0.0,57.5299987792969,0.0,0.0,0.0,0.0,0.0,1.0,0.267301738262177,3.0,1.0,13.497633934021,0.0,20.2800006866455,19.3969764709473,-0.116824418306351,25.3226547241211,0.0,0.0,154.0,-0.0112868472933769,12.7536916732788,7.3121509552002,0.0,6.93012809753418,7.35626983642578,2.0,0.0,0.0833333358168602,2.95213150978088,11.8592329025269,3.33615493774414,-0.00525162275880575,12.7133007049561,0.393634557723999,0.235702261328697,17.4724674224854,-0.000274349440587685,10.8875417709351,0.94347369670868,1.02234101295471,603.0,6.48212814331055,0.409913837909698,9.24518871307373,0.0,0.203263133764267,11.4271841049194,0.0,0.0,0.0,7.76904773712158,0.0,16.3264007568359,0.0,5.68195104598999,0.0833333358168602,2.0,4.49253940582275,0.0,0.393634557723999,2.0,0.0,0.976046919822693,0.811223030090332,0.0,0.0,0.0,6.0,7.27739477157593,0.0,0.0,5.83534479141235,5.75488758087158,17.6223011016846,0.0,11.6528759002686,0.0,11.2231683731079,0.0,4198.02978515625,2.44885730743408,10.211859703064,0.0,0.0,29.3234062194824,0.0,0.235702261328697,0.0,8.7630443572998,30.9962768554688,1.02234101295471,0.0,49.1028366088867,0.203263133764267,1772.0,0.0,7.03657674789429,2401.64306640625,7.0,54.328369140625,0.5,0.0,0.0,5.27171230316162,2983.21728515625,0.520020961761475,49.328369140625,1.0,4.11148309707642,4688.267578125,0.0,0.0,0.0,1.0,3.0,0.0,5092.56982421875,7.54717350006104,0.0,4363.2294921875,6.02293872833252,0.0,2.11247396469116,12.0,11.0,0.0,0.0,0.25,0.0
+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%2C1-2H3,40.0,0.0,4.0,,0.0,0.0,1.0,0.81649661064148,3.0,0.875,0.705131709575653,2.0,1.0,12.3567848205566,0.0,21.7027339935303,19.2254047393799,-0.448169529438019,16.3070964813232,0.0,0.0,136.0,0.0666452944278717,13.1177234649658,0.0,0.0,3.73083829879761,10.6837606430054,0.0,0.0,0.0645497217774391,1.50066709518433,5.7233247756958,5.75778532028198,0.138980746269226,11.202486038208,0.114182732999325,0.0,7.30600070953369,-0.152998298406601,9.618745803833,0.145061954855919,0.303155303001404,665.0,1.32937717437744,0.0,7.59929370880127,0.0,0.0,1.67420542240143,0.908560276031494,8.0,0.0,5.8189582824707,0.0,1.77848434448242,0.0,3.78682804107666,0.117851130664349,0.0,2.50060105323792,0.142857149243355,0.318041384220123,0.0,0.0,0.441747069358826,0.953469157218933,1.0,0.0,1.0,0.0,3.24218940734863,2.0,0.0,0.0,5.75488758087158,15.9787864685059,0.0,8.90849208831787,0.0,6.35760688781738,0.0,1899.07995605469,0.675431251525879,4.47845315933228,0.0,0.669432938098907,38.8905944824219,0.0,0.0,0.0,2.99605178833008,34.6886711120605,0.0734880417585373,0.0,48.3285636901855,0.0,2067.0,0.0,1.93850481510162,1679.76818847656,1.0,50.1582832336426,0.466666668653488,0.0,0.0,1.08461558818817,1934.95239257812,0.200000002980232,45.8195114135742,0.0,0.601916432380676,2607.95239257812,0.0,0.0,0.0,1.0,3.0,0.0,2534.701171875,2.77119731903076,0.0,2282.53393554688,2.05043816566467,11.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,18.0,0.0,0.0,65.5699996948242,1.0,0.0,3.0,0.0,2.0,0.666666686534882,0.704494714736938,2.0,0.0,0.0,0.0,12.0,9.99156379699707,-0.361801147460938,0.0,0.0,0.0,56.0,0.00805314723402262,5.27602100372314,0.0,0.0,4.10631465911865,3.80622839927673,1.0,0.0,0.0,2.31294894218445,5.50168991088867,2.77777767181396,-0.225631818175316,5.44885015487671,0.0,0.433012694120407,5.88670253753662,0.352173954248428,3.95977830886841,0.0,0.709305644035339,86.0,2.17930173873901,0.333333343267441,1.90775752067566,0.0,0.216506347060204,2.579829454422,1.63299322128296,0.0,0.0,0.61237245798111,0.0,2.66908669471741,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.644509434700012,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.58496236801147,8.82214546203613,0.0,4.27369785308838,0.0,4.76484298706055,0.0,229.080001831055,2.16845107078552,2.31156826019287,0.0,0.5,43.8865509033203,0.0,0.447214275598526,0.0,1.21872746944427,26.7360820770264,0.377528458833694,0.0,56.8170166015625,0.132213309407234,185.0,0.0,0.538121998310089,528.940979003906,1.0,51.2801818847656,0.400000005960464,0.0,0.0,0.0,579.542602539062,0.25,41.0520553588867,0.0,0.0,764.9052734375,0.0,0.0,0.0,1.0,2.0,0.0,659.521057128906,0.0,0.0,464.619964599609,0.666666686534882,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,30.0,0.0,2.0,40.4599990844727,0.0,0.94494080543518,0.0,1.5,1.0,0.833333313465118,0.563475012779236,2.0,2.0,5.97891187667847,0.0,17.3553714752197,15.2422761917114,-0.564393401145935,9.36579990386963,0.0,0.0,102.0,0.566846787929535,10.16823387146,0.0,0.0,2.64256739616394,8.58501815795898,2.0,0.0,0.0322748608887196,1.10490465164185,4.56873512268066,4.48753452301025,-0.520853102207184,8.50371170043945,0.095616765320301,0.0,6.4831428527832,0.440394252538681,6.93421602249146,0.12275443226099,0.247525274753571,360.0,0.781716525554657,0.16666667163372,5.66351318359375,0.0,0.0,1.13643515110016,0.577350258827209,4.0,0.0,4.46563529968262,0.0,1.28214597702026,0.0,3.27417540550232,0.078567422926426,0.0,2.29967975616455,0.0,0.295360922813416,0.0,0.0,0.509192645549774,0.607832610607147,1.0,0.0,0.0,0.0,4.17979383468628,1.0,0.0,0.0,5.39231729507446,12.1523876190186,0.0,6.85977077484131,0.0,4.55622959136963,0.0,1344.06994628906,0.34454944729805,3.08841872215271,0.0,0.0,24.7633590698242,0.0,0.0,0.0,2.01892852783203,24.8240356445312,0.0646115019917488,0.0,34.2592124938965,0.0,944.0,0.0,1.29169356822968,1243.20520019531,1.0,34.4853324890137,0.454545468091965,0.0,0.0,0.744679570198059,1436.88830566406,0.090909093618393,36.3665313720703,0.0,0.439144015312195,1978.05712890625,0.0,0.0,0.0,0.0,2.0,0.0,1958.98767089844,2.31448364257812,0.0,1813.93151855469,1.78482556343079,6.0,0.0,2.0,3.0,2.0,0.0,0.0,0.0
+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%2C1H3,37.0,0.0,4.0,71.5199966430664,0.0,0.0,1.0,0.0,0.0,0.800000011920929,0.516446053981781,1.0,0.0,4.84461307525635,0.0,21.043478012085,17.7840919494629,-0.220529720187187,8.86262512207031,0.0,0.0,112.0,-0.0224957801401615,10.6284465789795,1.37001347541809,0.0,4.56718683242798,8.90909099578857,0.0,0.0,0.0,2.72697305679321,6.19432258605957,5.5,0.163731664419174,10.2648763656616,0.020833333954215,0.288675129413605,9.86476612091064,-0.0129569862037897,6.90275955200195,0.0383675172924995,0.851455628871918,309.0,1.13761103153229,1.44224953651428,5.49538612365723,0.0,0.144337564706802,1.60648703575134,0.0,2.0,0.0,4.86656904220581,0.0,2.05003142356873,2.0,3.78215932846069,0.0,0.0,2.03072142601013,0.908560276031494,0.0555555559694767,1.0,0.0,0.124002821743488,0.197015464305878,0.0,0.0,1.0,0.0,3.53277564048767,1.0,0.0,1.63299322128296,5.52356195449829,12.7255487442017,0.0,7.01411056518555,0.0,4.92907810211182,0.0,790.109985351562,0.588813781738281,3.12361669540405,0.0,0.0,39.3967247009277,0.0,0.0134987309575081,0.0,2.28157877922058,29.7418823242188,0.114049226045609,0.0,45.4100112915039,0.00449957698583603,1082.0,0.0,1.5752956867218,1184.12048339844,0.0,47.4729919433594,0.444444447755814,0.0,0.0,0.927684962749481,1376.68359375,0.0,56.1204414367676,0.0,0.411104530096054,1908.01538085938,0.0,0.0,0.0,4.0,5.0,3.0,2167.85717773438,1.78549027442932,0.0,2153.13745117188,0.777652323246002,5.0,0.125,1.0,4.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,13.0,0.0,4.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0189050417393446,3.0,0.0,0.333333343267441,0.0,8.10000038146973,7.72361469268799,-0.00777870789170265,5.65685415267944,0.0,0.0,48.0,-0.00169519090559334,4.60906076431274,0.0,0.0,2.15380668640137,2.93877553939819,0.0,0.0,0.0,0.942809045314789,2.17273211479187,1.75,0.000671955232974142,4.380539894104,0.020833333954215,0.0,3.37359476089478,0.0014538960531354,3.42994904518127,0.0745281279087067,0.333333343267441,80.0,1.01162731647491,0.0,2.10210156440735,0.0,0.0,0.882540822029114,0.0,2.0,0.0,1.57683420181274,0.0,1.17420744895935,0.0,0.601579308509827,0.0,0.0,0.111111111938953,0.0,0.0555555559694767,0.0,0.0,0.222222223877907,0.509381771087646,0.0,0.0,3.0,0.0,3.30192732810974,0.0,0.0,0.0,4.32192802429199,6.73205089569092,0.0,3.44337558746338,0.0,2.79305505752563,0.0,439.010009765625,0.516346037387848,1.88237142562866,0.0,0.0,10.3599882125854,1.0,0.0,0.0,0.982852399349213,10.1661853790283,0.131445854902267,0.0,14.3323707580566,0.0,111.0,0.0,0.630813658237457,575.280090332031,0.0,13.498556137085,0.400000005960464,0.0,0.0,0.205973982810974,632.276123046875,0.766309440135956,6.33237028121948,0.0,0.0328614637255669,832.702697753906,0.0,0.0,0.0,0.0,3.0,0.0,699.80517578125,2.44948983192444,0.0,288.913543701172,5.42161178588867,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.274052321910858,0.0,0.0,0.0,0.0,5.0,4.5,-0.213030725717545,0.0,0.0,0.0,20.0,0.0760045647621155,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,,0.0,3.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.604462027549744,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,3.52371573448181,0.0,1.51185786724091,0.0,1.57142853736877,0.0,4.03999996185303,0.647939085960388,0.0,0.0,0.0,23.4295959472656,0.0,0.0918367356061935,0.0,0.0,9.06704521179199,0.0,0.0,29.8908538818359,0.0,16.0,0.0,0.0,117.402870178223,0.0,0.0,0.5,0.0,0.0,0.0,110.674240112305,0.0,0.0,0.0,0.0,113.677749633789,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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,38.0,2.0,5.0,,0.0,0.5,2.0,0.0,0.0,0.800000011920929,0.293274015188217,0.0,0.0,14.0052347183228,0.0,16.84375,15.5791397094727,-0.160541728138924,18.0313930511475,0.0,0.0,116.0,0.104362353682518,10.6200456619263,4.18404912948608,0.0,4.19486522674561,7.2664361000061,1.0,0.0,0.0,1.52712869644165,7.2463264465332,3.44047069549561,-0.178412735462189,9.52598857879639,0.0748005658388138,0.096225045621395,10.7125568389893,0.157623410224915,8.29075717926025,0.100394360721111,0.688258171081543,333.0,1.76092565059662,0.0,6.78583812713623,0.0,0.135508760809898,2.47250819206238,0.0,11.0,0.0,5.46850252151489,0.0,3.08598327636719,0.0,3.35092282295227,0.0,0.0,2.2491466999054,0.0,0.268728733062744,1.0,0.0,0.301031023263931,0.619110703468323,0.0,0.0,3.0,1.0,3.5395290851593,0.0,0.0,3.29876971244812,5.45943164825439,12.960280418396,0.0,7.36636352539062,0.0,5.66793870925903,0.0,834.049987792969,0.821686208248138,4.08555698394775,0.0,0.0,38.9199523925781,0.0,0.0279508493840694,0.0,2.80778479576111,28.9003086090088,0.213764876127243,0.0,43.4955825805664,0.0267026145011187,942.0,0.0,1.93493592739105,1720.2841796875,0.0,50.4159812927246,0.444444447755814,0.0,0.0,1.02913534641266,2049.92797851562,0.0,51.8389778137207,2.0,0.573522448539734,2945.77465820312,0.0,0.0,0.0,0.0,0.0,0.0,3230.16455078125,0.0,0.0,2997.294921875,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,23.0,0.0,2.0,,0.0,0.0,1.0,0.0,1.0,1.0,0.305003017187119,2.0,1.0,5.51854038238525,0.0,12.4567470550537,11.7591485977173,-0.0886966586112976,7.22055578231812,0.0,0.0,84.0,-0.0664209350943565,7.50483703613281,1.52020657062531,0.0,3.78752446174622,4.7039999961853,0.0,0.0,0.0322748608887196,1.78617906570435,4.76312971115112,2.6514048576355,-0.0134287076070905,7.3335337638855,0.128325432538986,0.20412415266037,5.45409536361694,0.0121469367295504,5.99384927749634,0.176137447357178,0.603553414344788,214.0,1.69994032382965,0.0,4.12720775604248,0.0,0.117851130664349,1.79290997982025,0.333333343267441,4.0,0.0,3.02738237380981,0.0,1.7035984992981,0.0,1.78807926177979,0.0833333358168602,1.0,1.10520613193512,0.0,0.392258912324905,1.0,0.0,0.603056311607361,0.828393161296844,0.0,0.0,1.0,0.0,1.31037068367004,1.0,0.0,1.10520946979523,5.0,10.1212186813354,0.0,5.56661176681519,0.0,4.99769687652588,0.0,721.039978027344,1.33302557468414,3.02722191810608,0.0,0.0,25.6216793060303,0.0,0.176776692271233,0.0,1.79151511192322,20.5017585754395,0.190184742212296,0.0,31.2838649749756,0.0322748608887196,436.0,0.0,1.13378620147705,996.79443359375,0.0,32.6190643310547,0.5,0.0,0.0,0.570277631282806,1148.994140625,0.5,19.72265625,1.0,0.344573110342026,1594.14123535156,0.0,0.0,0.0,1.0,4.0,0.0,1359.8828125,2.32680511474609,0.0,913.11376953125,1.53261888027191,5.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0
+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%29,46.0,0.0,4.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.658609807491302,1.0,2.0,6.56171941757202,0.0,18.0555553436279,18.1624069213867,-0.23750464618206,23.052490234375,0.0,0.288675129413605,154.0,-0.124323338270187,12.4355611801147,0.0,0.129099443554878,5.76719188690186,6.51878690719604,1.0,0.0,0.149071201682091,2.31368446350098,9.28699684143066,2.9512140750885,-0.154291987419128,12.3126316070557,0.483115047216415,0.0,13.8408708572388,0.286051571369171,10.5243587493896,0.755220532417297,0.810043215751648,534.0,2.77030611038208,0.94494080543518,9.19651889801025,0.288675129413605,0.0,3.90453624725342,0.0,2.0,0.0,7.54474592208862,0.16666667163372,4.88445854187012,0.0,5.85086727142334,0.19245009124279,0.0,4.29583835601807,0.685006737709045,0.747084856033325,0.0,0.0,1.42468857765198,0.84223347902298,0.0,0.0,1.0,1.0,13.5745048522949,3.0,0.0,0.0,5.70043992996216,14.6900577545166,0.0,9.27833366394043,0.0,8.09466457366943,0.0,2054.07006835938,1.22196161746979,6.15674209594727,0.0,0.0,30.9054145812988,0.0,0.0,0.0,4.78015518188477,33.0737266540527,0.324476182460785,0.0,49.426815032959,0.0,1537.0,0.0,3.37702131271362,1899.03576660156,4.0,52.0220603942871,0.5,0.0,0.0,2.20120310783386,2385.31518554688,0.0,52.8895721435547,1.0,1.32801043987274,3531.7734375,0.0,0.0,0.0,2.0,3.0,1.0,3513.37939453125,1.49277532100677,0.0,3237.10498046875,1.60201346874237,6.0,0.0,6.0,5.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,29.0,0.0,2.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.121351160109043,2.0,1.0,14.4383573532104,0.0,13.9591836929321,13.2422761917114,-0.0363325290381908,14.3306255340576,0.0,0.0,100.0,-0.0586581453680992,9.2708568572998,0.0,0.0,2.97240233421326,6.18549346923828,0.0,0.0,0.0333333350718021,0.990399062633514,4.86047220230103,2.88000011444092,0.0335275791585445,8.07782554626465,0.164150029420853,0.0,6.7983341217041,0.00127324962522835,7.23502588272095,0.181379377841949,0.40432870388031,314.0,1.39080572128296,0.0,5.8915319442749,0.0,0.0,1.92098355293274,0.0,10.0,0.0,4.67290782928467,0.0,2.28311467170715,0.0,2.86039996147156,0.078567422926426,0.0,2.04972124099731,1.0,0.451980829238892,0.0,0.0,0.532351434230804,0.903376519680023,0.0,1.0,2.0,0.0,2.94168281555176,2.0,0.0,0.0,5.24792766571045,11.3226308822632,0.0,6.55828380584717,0.0,4.87072896957397,0.0,1179.02001953125,0.534113764762878,3.7508020401001,0.0,0.0,19.7199764251709,0.0,0.0,0.0,2.5759642124176,22.0247287750244,0.166297644376755,0.0,30.3294811248779,0.0,688.0,0.0,1.72290027141571,1412.80847167969,1.0,29.9971122741699,0.5,0.0,0.0,0.924260079860687,1666.41394042969,0.333333343267441,26.3294811248779,0.0,0.5450399518013,2350.83618164062,0.0,0.0,0.0,0.0,0.0,0.0,2253.35498046875,4.42956924438477,0.0,1887.90637207031,2.74635624885559,12.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
+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%2C1H3,21.0,0.0,4.0,86.9899978637695,0.0,0.0,0.0,0.0,1.0,0.800000011920929,0.463748753070831,1.0,1.0,1.96925938129425,0.0,13.0666666030884,11.4222850799561,-0.204763993620872,7.43653535842896,0.0,0.0,70.0,0.0160555709153414,7.05774927139282,0.0,0.0,2.64976906776428,5.91499996185303,3.0,0.0,0.0,1.06622350215912,3.2784628868103,3.5,0.0289557874202728,6.16468095779419,0.020833333954215,0.0,4.57675981521606,-0.219823092222214,4.96196317672729,0.0383675172924995,0.3900166451931,202.0,0.530334234237671,1.43247032165527,3.26786708831787,0.0,0.0,0.55855268239975,0.961124539375305,2.0,0.0,2.48081135749817,0.0,0.594223082065582,0.0,1.48509001731873,0.0,0.0,0.747427940368652,0.0,0.0555555559694767,0.0,0.0,0.198741674423218,0.78443706035614,0.0,0.0,1.0,0.0,5.08567523956299,0.0,0.0,0.0,4.90689039230347,8.22705173492432,0.0,4.47955131530762,0.0,2.99902367591858,0.0,519.049987792969,0.310001134872437,1.74266445636749,0.0,0.0,18.8723449707031,0.0,0.0,0.0,1.00013327598572,16.9925518035889,0.0427564010024071,0.0,23.7632961273193,0.0,384.0,0.0,0.605089843273163,671.811584472656,0.0,26.5340423583984,0.444444447755814,0.0,0.0,0.284876465797424,746.199829101562,0.0,20.0953884124756,1.0,0.115623779594898,965.649047851562,0.0,0.0,0.0,1.0,2.0,0.0,932.915832519531,1.3731781244278,0.0,672.465637207031,0.831968307495117,5.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,22.0,0.0,2.0,103.730003356934,1.0,0.0,0.0,0.0,3.0,0.800000011920929,0.471293717622757,2.0,0.0,3.30192732810974,0.0,14.0625,12.1817979812622,-0.375673890113831,5.65685415267944,0.0,0.0,76.0,0.346277505159378,7.50414896011353,0.0,0.0,3.17546796798706,6.07438039779663,0.0,0.0,0.0,1.63090085983276,3.61139726638794,4.07679986953735,-0.249108284711838,6.74671363830566,0.0277777779847383,0.176776692271233,3.32441973686218,0.012201658450067,5.32280158996582,0.0237628296017647,0.16666667163372,220.0,1.95733618736267,0.5,3.29462146759033,0.0,0.0,1.89544641971588,0.825481832027435,4.0,0.0,2.34263110160828,0.0,1.34018862247467,1.0,1.48297488689423,0.0,0.0,0.919575989246368,0.0,0.0833333358168602,0.0,0.0,0.107038088142872,0.958217203617096,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,10.3642416000366,0.0,6.71707820892334,0.0,5.80359888076782,0.0,436.079986572266,1.09271574020386,4.15885210037231,0.0,1.5,32.0105018615723,0.0,0.111803397536278,0.0,1.84313929080963,31.4600963592529,0.0124225998297334,0.0,39.1643333435059,0.0,473.0,0.0,1.06243455410004,693.707824707031,0.0,34.4845085144043,0.444444447755814,0.0,0.0,0.536446928977966,775.851684570312,0.25,26.6522636413574,0.0,0.349500179290771,1011.31475830078,0.0,0.0,0.0,2.0,0.0,0.0,941.282531738281,1.46059346199036,0.0,714.598388671875,0.755928933620453,6.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
+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%2C1-2H3,37.0,1.0,5.0,,0.0,0.0,1.0,0.0,3.0,0.875,0.934381783008575,2.0,1.0,4.55375957489014,0.0,21.3017749786377,18.6125202178955,-0.534161746501923,12.6744508743286,0.0,0.0,126.0,0.020424934104085,11.7017269134521,1.24473977088928,0.0,4.80073833465576,9.27392292022705,0.0,0.0,0.0,2.7923846244812,5.57482481002808,6.28231477737427,0.105499461293221,11.3343372344971,0.0464116781949997,0.288675129413605,7.23939561843872,-0.0931133553385735,8.49458789825439,0.0607335232198238,0.717530488967896,592.0,1.1477210521698,0.0,5.88709020614624,0.0,0.144337564706802,1.19445610046387,0.825481832027435,6.0,0.0,4.77489423751831,0.0,1.2579607963562,0.0,3.01083278656006,0.0,0.0,2.14702105522156,0.0,0.151374712586403,1.0,0.0,0.268025726079941,0.855869352817535,0.0,0.0,1.0,0.0,5.04042720794678,0.0,0.0,1.38199138641357,5.64385604858398,13.8894453048706,0.0,7.33368825912476,0.0,5.27263355255127,0.0,921.090026855469,0.728827059268951,3.28975582122803,0.0,0.608220219612122,40.6767501831055,0.0,0.0134987309575081,0.0,1.97649586200714,32.3541069030762,0.0852368548512459,0.0,51.8040962219238,0.00449957698583603,1770.0,0.0,1.22076666355133,1248.28393554688,1.0,52.85302734375,0.466666668653488,0.0,0.0,0.569334506988525,1423.228515625,0.25,43.4594535827637,3.0,0.319513887166977,1912.31396484375,0.0,0.0,0.0,1.0,2.0,3.0,1889.39428710938,1.75902152061462,0.0,1575.09545898438,2.70717000961304,8.0,0.154303357005119,1.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,33.0,0.0,6.0,52.5999984741211,0.0,0.0,4.0,0.0,2.0,0.800000011920929,0.691639840602875,2.0,2.0,0.0,0.0,16.0555553436279,14.0330152511597,-0.367120206356049,0.0,0.0,0.0,88.0,0.249956741929054,8.36147880554199,0.0,0.0,4.19927072525024,6.43787002563477,0.0,0.0,0.0,1.46342706680298,7.08951711654663,2.96296286582947,-0.36782830953598,7.36223173141479,0.015625,0.0,10.8117322921753,-0.00243185204453766,6.68921136856079,0.0864933356642723,0.635957181453705,228.0,2.17047929763794,0.142857149243355,4.97691059112549,0.0,0.0,3.04640102386475,1.06904494762421,0.0,0.0,3.45744776725769,0.0,4.23468828201294,0.0,1.65980064868927,0.0,0.0,0.983907520771027,0.0,0.0370370373129845,0.0,0.0,0.190914839506149,0.683030724525452,0.0,0.0,2.0,0.0,14.2036352157593,0.0,0.0,0.0,5.16992521286011,12.1685667037964,0.0,5.90078020095825,0.0,4.50094985961914,0.0,270.079986572266,0.775280058383942,3.74773645401001,0.0,0.142857149243355,51.9488906860352,0.0,0.0,0.0,2.35550689697266,27.7995014190674,0.323284298181534,0.0,44.4912033081055,0.0,555.0,0.0,1.4594361782074,1331.99060058594,0.0,75.1672744750977,0.444444447755814,0.0,0.0,0.593032777309418,1573.21215820312,0.111111111938953,89.1520309448242,2.0,0.230856388807297,2261.37133789062,0.0,0.0,0.0,2.0,0.0,0.0,2515.92846679688,0.0,0.0,2003.64831542969,3.79042077064514,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,13.0,0.0,2.0,66.4800033569336,0.0,0.0,0.0,0.0,0.0,0.75,0.177816107869148,0.0,0.0,4.25141477584839,0.0,9.09090900421143,8.26758480072021,-0.0483549349009991,8.42163562774658,0.0,0.0,50.0,-0.0663744285702705,5.23638200759888,0.0,0.0,1.49750399589539,4.13265323638916,2.0,0.0,0.0,0.6910440325737,1.6887115240097,2.5,0.0383387245237827,4.40548419952393,0.0277777779847383,0.0,1.85322630405426,0.0194758679717779,3.509202003479,0.0284601077437401,0.117851130664349,113.0,0.466365814208984,0.16666667163372,2.18823194503784,0.0,0.0,0.444766581058502,0.0,4.0,0.0,1.62847018241882,0.0,0.391290724277496,0.0,0.95981514453888,0.0,0.0,0.396574229001999,0.0,0.0833333358168602,0.0,0.0,0.131445854902267,0.874161958694458,0.0,0.0,1.0,0.0,1.31037068367004,0.0,0.0,0.0,4.45943164825439,6.06563568115234,0.0,3.40834450721741,0.0,2.3430323600769,0.0,374.029998779297,0.262047737836838,1.50112199783325,0.0,0.0,12.9089260101318,1.0,0.0,0.0,0.832553684711456,11.8303689956665,0.0304290316998959,0.0,15.494553565979,0.0,160.0,0.0,0.497930467128754,525.560852050781,1.0,15.0480194091797,0.428571432828903,0.0,0.0,0.210006877779961,572.273376464844,0.0,9.32864665985107,0.0,0.0772735103964806,705.799255371094,0.0,0.0,0.0,0.0,1.0,0.0,605.302551269531,0.0,0.0,343.897613525391,0.0,5.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0
+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%2C10-11H2,22.0,0.0,3.0,,0.0,0.0,0.0,0.0,2.0,0.800000011920929,0.332214176654816,0.0,0.0,15.2205934524536,0.0,12.055401802063,11.5017890930176,-0.145065814256668,15.0520544052124,0.0,0.16666667163372,88.0,-0.0858616009354591,8.43265342712402,0.0,0.117851130664349,1.52501964569092,5.76000022888184,0.0,0.0,0.0,0.673540234565735,2.49691033363342,3.26326751708984,0.0801350101828575,7.12720727920532,0.0839090570807457,0.0,3.47511506080627,-0.00727491872385144,5.5771541595459,0.067183643579483,0.136082768440247,264.0,0.569417059421539,0.0,4.51613330841064,0.288675129413605,0.0,0.771231472492218,0.0,9.0,0.0,3.6579647064209,0.20412415266037,0.882834792137146,0.0,2.20410180091858,0.0,0.0,1.59567737579346,0.0,0.268728733062744,0.0,0.0,0.273001730442047,0.584869921207428,0.0,0.0,2.0,0.0,2.70160007476807,0.0,0.0,0.0,5.08746290206909,9.50421237945557,0.0,5.82170724868774,0.0,4.12853097915649,0.0,817.02001953125,0.332278817892075,2.63228487968445,0.0,0.333333343267441,18.5489387512207,0.0,0.0,0.0,1.72765398025513,20.3283672332764,0.0410666055977345,0.0,23.3283672332764,0.0,533.0,0.0,1.16826987266541,991.711364746094,1.0,24.1028366088867,0.444444447755814,0.0,0.0,0.582435548305511,1143.8251953125,0.0,21.3283672332764,0.0,0.350567132234573,1430.64184570312,0.0,0.0,0.0,0.0,2.0,0.0,1411.93298339844,0.0,0.0,1191.47009277344,0.0,10.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,14.0,0.0,3.0,60.1599998474121,0.0,0.0,0.0,0.0,0.0,1.0,0.0742227435112,1.0,0.0,1.65096366405487,0.0,9.09090900421143,8.43072128295898,-0.00237060966901481,5.85380077362061,0.0,0.0,52.0,-0.00794222764670849,5.10906076431274,0.0,0.0,2.12630128860474,3.59999990463257,0.0,0.0,0.0,0.971404492855072,2.02068448066711,2.21453285217285,-0.027372021228075,4.7717170715332,0.0240562614053488,0.0,2.72215032577515,-0.0208770800381899,3.58154726028442,0.0487034358084202,0.333333343267441,99.0,0.607304692268372,0.5,2.19468545913696,0.0,0.0,0.487679213285446,0.0,3.0,0.0,1.74405467510223,0.0,0.521502315998077,1.0,0.978095650672913,0.0,0.0,0.336287319660187,0.0,0.0680413842201233,0.0,0.0,0.175366476178169,0.525822341442108,0.0,0.0,1.0,0.0,1.65096366405487,0.0,0.0,0.0,4.45943164825439,6.07311105728149,0.0,3.11546421051025,0.0,2.29800081253052,0.0,251.039993286133,0.33947429060936,1.47363948822021,0.0,0.0,13.2689142227173,1.0,0.0,0.25,0.74143785238266,12.439302444458,0.0605351217091084,0.0,17.1033935546875,0.0,152.0,0.0,0.479971617460251,491.833587646484,0.0,16.159294128418,0.5,0.0,0.0,0.19537553191185,544.82275390625,0.0,10.0207262039185,0.0,0.0402412042021751,703.052307128906,0.0,0.0,0.0,2.0,1.0,0.0,592.896484375,1.14471423625946,0.0,282.961791992188,1.5,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,31.0,0.0,3.0,,1.0,0.0,1.0,0.0,3.0,0.833333313465118,0.636767864227295,2.0,1.0,3.45315456390381,1.0,17.3553714752197,15.4578189849854,-0.528520226478577,7.79088926315308,0.0,0.0,106.0,0.441799938678741,9.98731231689453,0.0,0.0,3.61860227584839,7.51300716400146,0.0,0.0,0.0228217728435993,1.88998627662659,5.91107654571533,4.26035499572754,-0.365675359964371,9.06833457946777,0.0758629590272903,0.176776692271233,6.66923236846924,0.293337136507034,7.04712724685669,0.125403538346291,0.219821989536285,366.0,4.10390710830688,0.0,6.02696800231934,0.0,0.0,5.87103366851807,0.721124768257141,3.0,0.0,4.14009380340576,0.0,5.09421539306641,0.0,3.02871799468994,0.078567422926426,0.0,1.9922411441803,0.0,0.313275456428528,0.0,0.0,0.550597846508026,0.773522734642029,0.0,0.0,0.0,0.0,2.80396580696106,1.0,0.0,0.0,5.39231729507446,14.8586015701294,0.0,10.9201641082764,0.0,10.6649732589722,0.0,949.090026855469,2.61967253684998,8.13221454620361,0.0,0.721124768257141,50.0765380859375,0.0,0.335410207509995,0.0,6.14553833007812,44.4209365844727,0.0512124449014664,0.0,62.4234161376953,0.0,959.0,0.0,3.69557547569275,1462.62158203125,0.0,55.4103469848633,0.454545468091965,0.0,0.0,2.51648759841919,1690.9580078125,0.16666667163372,56.2199554443359,0.0,1.58754360675812,2323.966796875,0.0,0.0,0.0,1.0,4.0,0.0,2239.22631835938,2.38558793067932,0.0,1893.27038574219,1.01104032993317,6.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,13.0,0.0,2.0,46.5299987792969,0.0,0.0,0.0,0.0,1.0,0.75,0.335326611995697,1.0,1.0,3.30192732810974,0.0,9.09090900421143,8.26758480072021,-0.215966641902924,7.06555128097534,0.0,0.0,50.0,0.0962759256362915,5.23638200759888,0.0,0.0,1.49750399589539,4.13265323638916,1.0,0.0,0.0,0.6910440325737,1.6887115240097,2.5,-0.022533169016242,4.40548419952393,0.0277777779847383,0.0,1.85322630405426,-0.00159477663692087,3.509202003479,0.0263114888221025,0.117851130664349,113.0,0.340111911296844,0.16666667163372,2.18823194503784,0.0,0.0,0.332247048616409,0.577350258827209,4.0,0.0,1.62847018241882,0.0,0.298439592123032,0.0,0.95981514453888,0.0,0.0,0.396574229001999,0.0,0.0833333358168602,0.0,0.0,0.131445854902267,0.926553547382355,0.0,0.0,1.0,0.0,1.31037068367004,0.0,0.0,0.0,4.45943164825439,6.07311105728149,0.0,3.1114706993103,0.0,2.03845572471619,0.0,251.029998779297,0.199535593390465,1.28840231895447,0.0,0.0,13.3234071731567,0.0,0.0,0.0,0.715364038944244,12.3283681869507,0.0138888889923692,0.0,16.1028366088867,0.0,160.0,0.0,0.431162893772125,464.519683837891,0.0,15.3246440887451,0.428571432828903,0.0,0.0,0.156356409192085,506.556884765625,0.0,9.66045951843262,1.0,0.0575368292629719,627.177734375,0.0,0.0,0.0,1.0,0.0,0.0,531.515747070312,0.894427180290222,0.0,294.945861816406,0.908560276031494,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,30.0,0.0,2.0,98.6900024414062,1.0,0.0,0.0,0.0,3.0,1.0,0.571277439594269,5.0,1.0,3.81983685493469,0.0,20.0454540252686,16.75071144104,-0.418965280056,7.22433853149414,0.0,0.0,104.0,0.287029683589935,10.2706747055054,0.0,0.0,3.07492995262146,9.33333301544189,0.0,0.0,0.0,2.28172492980957,5.92168998718262,6.97887992858887,-0.253193527460098,9.67797946929932,0.0277777779847383,0.176776692271233,6.69739866256714,0.173102453351021,6.0515513420105,0.0252291187644005,0.164266422390938,336.0,2.24464058876038,0.0,5.66686630249023,0.0,0.0,4.13768196105957,0.825481832027435,4.0,0.0,3.40310454368591,0.0,3.68111062049866,0.0,2.4150538444519,0.0,0.0,1.39842414855957,0.0,0.0833333358168602,0.0,0.0,0.107038088142872,0.856311082839966,1.0,0.0,1.0,0.0,3.41702961921692,0.0,0.0,0.0,5.45943164825439,15.370587348938,0.0,9.9287166595459,0.0,8.37661075592041,0.0,1654.06994628906,1.75362348556519,5.10747289657593,0.0,0.825481832027435,37.2360305786133,0.0,0.136930644512177,0.0,4.45813608169556,36.5895004272461,0.0290384758263826,0.0,47.2756652832031,0.0,1066.0,0.0,1.91632831096649,1243.42431640625,2.0,47.2210273742676,0.5,0.0,0.0,1.23023462295532,1390.78112792969,1.52814209461212,54.7822265625,1.0,0.597000598907471,1835.68225097656,0.0,0.0,0.0,1.0,6.0,0.0,1875.07995605469,4.10280513763428,0.0,1948.64868164062,5.73078727722168,5.0,0.0,2.0,1.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,25.0,2.0,4.0,,0.0,0.5,0.0,1.27788615226746,1.0,1.0,0.538541257381439,6.0,1.0,0.0,0.0,15.0588235855103,13.1627721786499,-0.533352255821228,0.0,0.0,0.0,82.0,0.569532632827759,7.82427501678467,0.0,0.0,3.73761868476868,6.25,0.0,0.0,0.0,1.66385459899902,3.65201091766357,4.0,-0.482667744159698,7.52898454666138,0.0125000001862645,0.0,5.61052131652832,0.33500662446022,5.67658662796021,0.0356932729482651,0.63467675447464,209.0,1.23545789718628,0.0,3.46146535873413,0.0,0.0,0.925720572471619,0.5,0.0,0.0,2.94857883453369,0.0,1.13728260993958,0.0,1.95408260822296,0.0,0.0,1.06658256053925,0.16666667163372,0.0555555559694767,0.0,0.0,0.182469829916954,0.781006157398224,0.0,0.0,1.0,0.0,4.61053943634033,2.0,0.0,0.0,5.08746290206909,11.1053504943848,0.0,5.2428674697876,0.0,4.19599342346191,0.0,953.059997558594,0.811649680137634,2.28188681602478,0.0,0.0,19.9888896942139,0.0,0.0,0.0,1.06164133548737,19.6581287384033,0.160712629556656,0.0,28.3454780578613,0.0,518.0,0.0,0.74420577287674,904.244812011719,0.0,29.6509590148926,0.5,0.0,0.0,0.418345719575882,1007.97808837891,2.81798768043518,23.3493118286133,1.0,0.165921494364738,1356.84362792969,0.0,0.0,0.0,1.0,2.0,0.0,1355.66052246094,0.0,0.0,1087.04895019531,8.7578649520874,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1H3,34.0,0.0,0.0,,0.0,0.0,0.0,0.0,2.0,1.0,0.743053436279297,1.0,1.0,28.676248550415,0.0,28.033332824707,22.0288867950439,-0.245461076498032,9.97117710113525,0.0,0.0,130.0,-0.271552234888077,14.55774974823,0.0,0.0,2.53502583503723,18.5599994659424,3.0,0.0,0.0555555559694767,1.08861255645752,3.32755064964294,13.9171600341797,0.193350970745087,11.4758338928223,0.0817654132843018,0.0,3.77308320999146,-0.0558077432215214,8.67444324493408,0.0768247172236443,0.310875236988068,1119.0,0.792209148406982,1.18558597564697,5.97578382492065,0.0,0.0,0.89466255903244,2.21305155754089,0.0,0.0,3.97343325614929,0.0,0.784355700016022,0.0,2.51323699951172,0.096225045621395,0.0,1.58533012866974,0.0,0.248005643486977,0.0,0.0,0.302175432443619,0.699552178382874,0.0,0.0,0.0,0.0,4.32963848114014,0.0,0.0,0.0,5.90689039230347,19.1037082672119,0.0,12.3730545043945,0.0,8.80599689483643,0.0,4906.06005859375,0.434377789497375,5.9690318107605,0.0,0.25,34.6468124389648,0.0,0.0,0.0,3.95050001144409,32.6567344665527,0.0723477751016617,0.0,39.7595710754395,0.0,3915.0,0.0,2.46282744407654,1491.71130371094,4.0,40.8611717224121,0.5,0.0,0.0,1.52827513217926,1560.8828125,0.0,34.5377655029297,1.0,0.962372779846191,1762.59350585938,0.0,0.0,0.0,1.0,3.0,0.0,1634.27465820312,2.33638644218445,0.0,1468.12524414062,0.244005858898163,0.0,0.0,20.0,18.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,12.0,0.0,2.0,63.6399993896484,0.0,0.0,0.0,0.81649661064148,0.0,0.666666686534882,0.240893259644508,2.0,0.0,0.0,0.0,8.10000038146973,7.72361469268799,-0.136895745992661,1.41421353816986,1.0,0.0,48.0,-0.0305178519338369,4.6258978843689,0.0,0.0,2.12537145614624,2.93877553939819,0.0,0.0,0.0288675129413605,0.897568464279175,2.80400538444519,1.55017304420471,0.0779091194272041,4.32162237167358,0.0706449747085571,0.0,2.82290863990784,-0.0146015724167228,3.38456106185913,0.0652283281087875,0.350732952356339,75.0,0.681834280490875,0.5,2.34356737136841,0.0,0.0,0.65086829662323,0.0,1.0,1.0,1.16404354572296,0.0,0.472391486167908,1.0,0.566452920436859,0.096225045621395,0.0,0.111111111938953,0.5,0.248005643486977,0.0,0.0,0.318447262048721,0.837854206562042,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,4.32192802429199,5.73548746109009,0.0,2.7536633014679,0.0,1.97973811626434,0.0,234.050003051758,0.306806236505508,1.38297247886658,0.0,0.0,12.6289024353027,0.0,0.0,0.0,0.65975022315979,12.1040439605713,0.0884900167584419,0.0,16.9895553588867,0.0,112.0,0.0,0.252809941768646,393.573913574219,0.0,14.62965965271,0.400000005960464,0.0,0.0,0.0864295363426208,440.985931396484,0.333333343267441,9.60148525238037,3.0,0.0105409258976579,589.127807617188,0.0,0.0,0.0,2.0,1.0,0.0,414.143920898438,0.666666686534882,0.0,175.712432861328,2.14913988113403,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,23.0,0.0,0.0,52.5699996948242,0.0,0.0,0.0,0.5,0.0,0.75,0.38096958398819,3.0,1.0,0.0,0.0,12.0714282989502,10.8783149719238,-0.254723221063614,1.76976454257965,0.0,0.0,68.0,0.146929457783699,6.48526954650879,0.0,0.0,3.13647961616516,4.67999982833862,1.0,0.0,0.0,1.20311808586121,4.97374963760376,2.34319519996643,-0.106204174458981,5.87138605117798,0.0215165745466948,0.0,6.69922828674316,0.000318187871016562,5.03568744659424,0.0946034938097,0.468478739261627,142.0,2.21879625320435,0.25,3.69638276100159,0.0,0.0,2.41852307319641,0.0,0.0,0.0,2.23277378082275,0.0,3.20628142356873,0.0,1.25990116596222,0.0,0.0,0.475017875432968,0.0,0.0453609228134155,0.0,0.0,0.207632824778557,0.750127851963043,1.0,0.0,0.0,0.0,4.94145393371582,1.0,0.0,0.0,4.80735492706299,10.2831439971924,0.0,5.80563545227051,0.0,4.720055103302,0.0,779.049987792969,0.86154294013977,3.85517859458923,0.0,0.0,59.5270042419434,0.0,0.0,0.0,1.92071497440338,21.1477851867676,0.310364365577698,0.0,34.4887542724609,0.0,280.0,0.0,1.31177186965942,965.32421875,4.0,52.6884498596191,0.428571432828903,0.0,0.0,0.671682357788086,1099.42736816406,0.598408460617065,34.456485748291,1.0,0.289488881826401,1504.51257324219,0.0,0.0,0.0,1.0,3.0,0.0,1525.52685546875,1.31037068367004,1.0,1074.53637695312,4.97323322296143,0.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,45.0,0.0,3.0,59.3199996948242,0.0,0.0,0.0,0.0,2.0,0.875,0.624286234378815,2.0,1.0,12.5511426925659,0.0,24.638671875,22.1040840148926,-0.28435018658638,16.7375469207764,0.0,0.16666667163372,160.0,-0.0436582155525684,14.0518970489502,2.1670241355896,0.512891709804535,6.02672100067139,9.86805534362793,0.0,1.0,0.407229274511337,3.61310958862305,8.49162292480469,5.88000011444092,0.150785148143768,13.9413976669312,1.22729647159576,0.455341815948486,12.0387439727783,-0.242783635854721,10.4274559020996,2.62538146972656,0.89193731546402,736.0,13.1485500335693,0.0,8.20736503601074,0.16666667163372,0.277777791023254,14.1789312362671,0.534522473812103,9.0,0.0,6.45544815063477,0.52578341960907,19.6157245635986,0.0,3.700514793396,0.440455734729767,1.0,2.50380349159241,0.0,1.27550840377808,2.0,1.0,1.82885372638702,0.801273822784424,0.0,0.0,1.0,2.0,8.14021778106689,0.0,0.0,4.57377290725708,5.90689039230347,22.5333557128906,0.0,12.4864091873169,0.0,15.6332731246948,0.0,1731.07995605469,8.88493728637695,9.6961727142334,0.0,0.200000002980232,205.715759277344,0.0,2.35346102714539,0.0,5.17225170135498,56.4373474121094,4.09521913528442,0.0,206.635040283203,2.57581686973572,2661.0,0.0,4.03642845153809,2653.10034179688,4.0,207.410308837891,0.466666668653488,1.0,0.0,1.77733945846558,3128.6650390625,0.5,100.689826965332,1.0,0.699114620685577,4120.80810546875,0.0,0.0,0.0,1.0,3.0,0.0,3906.07202148438,2.15254831314087,4.0,3631.95825195312,3.86416602134705,11.0,2.0,2.0,0.0,0.0,0.0,0.333333343267441,0.0
+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%29,20.0,1.0,2.0,,0.0,0.721124768257141,1.0,2.27559351921082,0.0,1.0,0.336277455091476,0.0,1.0,5.35114765167236,0.0,13.4320983886719,12.2507123947144,-0.253738969564438,7.33870029449463,0.0,0.0,84.0,0.141891732811928,8.14786720275879,0.0,0.0,1.95003366470337,6.25,0.0,0.0,0.0500000007450581,1.23438096046448,2.80908989906311,4.0,-0.153930246829987,7.44221210479736,0.0818719118833542,0.0,3.54708576202393,0.237328395247459,5.36216163635254,0.0861476957798004,0.0833333358168602,273.0,0.730402410030365,0.5,4.33270406723022,0.0,0.0,0.86939126253128,0.0,3.0,0.0,3.32797622680664,0.0,0.892299115657806,1.0,1.95979905128479,0.117851130664349,0.0,1.30622267723083,0.333333343267441,0.25,0.0,0.0,0.297409504652023,0.751439154148102,1.0,0.0,1.0,0.0,0.793700516223907,1.0,0.0,0.0,5.08746290206909,9.59261512756348,0.0,5.33631658554077,0.0,3.87221574783325,0.0,512.080017089844,0.463307350873947,2.50796556472778,0.0,0.0,28.0616321563721,0.0,0.0,0.0,1.65632140636444,22.748140335083,0.025000000372529,0.0,32.3524856567383,0.0,559.0,0.0,1.06995296478271,928.491516113281,0.0,26.6171169281006,0.5,0.0,0.0,0.524088442325592,1056.43591308594,0.0,23.5227012634277,2.0,0.290251314640045,1387.79858398438,0.0,0.0,0.0,2.0,3.0,0.0,1162.41748046875,0.0,0.0,957.51806640625,0.0,2.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0
+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,70.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,0.0,1.0,0.537679433822632,0.0,0.0,0.0,0.0,13.4399995803833,16.0773506164551,0.0640422403812408,0.0,0.0,0.0,164.0,-0.113140396773815,9.1160249710083,0.0,0.134668782353401,17.9416656494141,2.22222232818604,0.0,0.0,0.937809228897095,4.779700756073,37.7298583984375,0.473372787237167,-0.516125321388245,11.7900638580322,3.85983943939209,0.716506361961365,74.986930847168,0.098790593445301,13.9834394454956,12.4850835800171,5.76606512069702,218.0,21.6349868774414,0.0,12.7873115539551,0.0,2.41790843009949,46.4662895202637,0.0,0.0,0.0,11.3360023498535,0.134668782353401,95.3409118652344,0.0,8.92353630065918,0.875347077846527,0.0,6.01158380508423,0.0,3.41489005088806,9.0,0.0,10.5035638809204,0.681740701198578,0.0,0.0,0.0,8.0,0.0,0.0,0.0,5.41988611221313,5.39231729507446,17.550178527832,0.0,9.85243892669678,0.0,13.0620403289795,0.0,256.109985351562,5.49936676025391,15.9948968887329,0.0,0.0,105.840286254883,0.0,0.850397050380707,0.0,14.6378126144409,46.4691123962402,7.32742929458618,0.0,125.025894165039,3.20014452934265,612.0,0.0,13.1021499633789,3737.89013671875,1.0,277.422973632812,0.5,0.0,0.0,10.4271688461304,5521.00732421875,0.0,257.476348876953,0.0,7.06581735610962,10761.94140625,0.0,0.0,0.0,0.0,0.0,0.0,11185.0244140625,0.0,0.0,5540.1494140625,0.0,0.0,0.0,2.0,0.0,0.0,0.0,20.1674957275391,0.0
+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%2C1-2H3,26.0,0.0,1.0,,1.0,0.5,0.0,1.41421353816986,3.0,0.833333313465118,0.564009070396423,2.0,0.0,7.14792346954346,0.0,16.3718814849854,14.4244394302368,-0.52638852596283,5.09195375442505,0.0,0.0,98.0,0.47345107793808,9.66594505310059,0.0,0.0,2.63327765464783,7.85204076766968,0.0,0.0,0.0456435456871986,1.46423423290253,4.59542989730835,4.76470565795898,-0.378824293613434,8.35203170776367,0.0735306888818741,0.176776692271233,4.79465436935425,0.213353931903839,6.38686609268188,0.0750136449933052,0.0833333358168602,352.0,1.77220225334167,0.0,5.5659065246582,0.0,0.0,2.76216554641724,0.0,5.0,0.0,3.55050802230835,0.0,2.30330276489258,0.0,2.33011746406555,0.117851130664349,0.0,1.62145793437958,0.0,0.253436774015427,0.0,0.0,0.244929805397987,0.935493528842926,2.0,0.0,0.0,0.0,0.333333343267441,1.0,0.0,0.0,5.32192802429199,13.3237657546997,0.0,9.11863040924072,0.0,6.98641395568848,0.0,1301.07995605469,1.1253889799118,5.09321546554565,0.0,1.5,35.1815376281738,0.0,0.111803397536278,0.0,3.88431334495544,36.3778915405273,0.0263523142784834,0.0,46.0511436462402,0.0,876.0,0.0,1.76038193702698,1106.587890625,1.0,41.8908805847168,0.454545468091965,0.0,0.0,1.07954955101013,1254.04626464844,0.16666667163372,42.8579940795898,0.0,0.621914625167847,1661.89782714844,0.0,0.0,0.0,0.0,4.0,0.0,1510.95178222656,2.46817970275879,0.0,1443.50720214844,0.63245552778244,6.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,25.0,0.0,6.0,47.5800018310547,0.0,0.0,4.0,0.0,0.0,0.5,0.327585756778717,0.0,0.0,0.25,0.0,12.0714282989502,10.8783149719238,-0.0217668302357197,5.24148273468018,0.0,0.0,68.0,-0.0224696286022663,6.54011106491089,0.0,0.0,3.33378648757935,4.67999982833862,0.0,2.0,0.0,1.04196584224701,5.4429349899292,2.02040815353394,-0.168950691819191,5.58067274093628,0.015625,0.0,7.34114503860474,0.0194336883723736,5.30288314819336,0.0864933356642723,0.536491930484772,132.0,1.95765221118927,0.0,4.02093982696533,0.0,0.0,2.62753510475159,0.0,0.0,0.0,2.23224329948425,0.0,3.17249298095703,0.0,1.30823826789856,0.0,0.0,0.438459068536758,0.0,0.0370370373129845,0.0,2.0,0.200526431202888,0.572879195213318,0.0,0.0,2.0,0.0,9.1254653930664,0.0,0.0,0.0,4.80735492706299,9.4300012588501,0.0,4.71500062942505,0.0,3.74139356613159,0.16666667163372,14.0600004196167,0.691946685314178,3.1923041343689,0.0,0.0,45.5709915161133,0.0,0.0,0.0,1.89992594718933,22.1393203735352,0.302450954914093,0.0,35.9462699890137,0.0,272.0,0.0,0.88941341638565,1059.82678222656,0.0,64.5110931396484,0.333333343267441,2.0,0.0,0.434356480836868,1238.884765625,0.0,65.2825164794922,0.0,0.11242251843214,1739.90417480469,0.0,0.0,0.0,0.0,0.0,0.0,1806.13317871094,0.0,0.0,1119.21826171875,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,16.0,0.0,0.0,79.4800033569336,0.0,0.333333343267441,0.0,0.0,1.0,1.0,0.290184408426285,5.0,2.0,0.0,1.0,14.0,11.1902341842651,-0.211660414934158,1.0,0.0,0.0,60.0,0.0710713490843773,6.41323232650757,0.5,0.0,2.35468101501465,6.47750854492188,1.0,0.0,0.0,1.7990380525589,2.44177794456482,6.1875,0.0193056203424931,5.9423942565918,0.0,0.288675129413605,2.54156088829041,0.00876501575112343,3.56673288345337,0.0,0.433012694120407,159.0,1.29109275341034,0.0,2.04865097999573,0.0,0.144337564706802,1.64220476150513,0.5,0.0,0.0,1.37197804450989,0.0,1.80019319057465,0.0,0.794627845287323,0.0,1.0,0.377961158752441,0.0,0.0,1.0,0.0,0.0,0.803482115268707,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,1.0,4.80735492706299,10.1817407608032,0.0,5.69905614852905,0.0,4.68448734283447,0.0,779.049987792969,1.36988174915314,2.13768196105957,0.0,0.0,22.3966674804688,0.0,0.25,0.0,1.41240847110748,18.0557765960693,0.237170830368996,0.0,21.3818340301514,0.079056940972805,332.0,0.0,0.90626209974289,809.082336425781,0.0,22.5236263275146,0.5,0.0,0.0,0.160761013627052,842.775024414062,2.27070951461792,23.3926792144775,0.0,0.0836516320705414,1037.52941894531,0.0,0.0,0.0,0.0,4.0,0.0,945.833984375,1.57347917556763,0.0,783.345153808594,2.98176050186157,1.0,2.64805960655212,0.0,1.0,2.0,0.0,0.0,0.0
+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%2C1H3,33.0,0.0,4.0,,0.0,0.5,0.0,1.41421353816986,0.0,1.0,0.293895304203033,1.0,0.0,14.3924131393433,0.0,16.84375,15.5791397094727,-0.158580452203751,14.4207906723022,0.0,0.0,116.0,0.000962500867899507,10.5763349533081,0.0,0.0,3.96077990531921,7.2664361000061,0.0,0.0,0.0559016987681389,1.76291561126709,5.99977159500122,3.92561984062195,0.0097903711721301,9.77401638031006,0.0950840264558792,0.117851130664349,8.01576519012451,0.0326140969991684,8.1002082824707,0.163624063134193,0.488641947507858,357.0,5.42511558532715,0.0,6.34225368499756,0.0,0.117851130664349,7.63005495071411,0.0,8.0,0.0,4.76872539520264,0.0,8.89351177215576,0.0,3.454585313797,0.144337564706802,0.0,2.15388417243958,0.0,0.268728733062744,0.0,0.0,0.301031023263931,0.721796274185181,2.0,0.0,0.0,0.0,1.53261888027191,1.0,0.0,0.0,5.45943164825439,13.4432649612427,0.0,9.9980812072754,0.0,9.92198753356934,0.0,1387.06005859375,2.43861675262451,8.42952251434326,0.0,0.0,30.5519638061523,0.0,0.265165030956268,0.0,6.38297939300537,31.7079105377197,0.780330061912537,0.0,44.6260566711426,0.176776692271233,1003.0,0.0,4.49433612823486,1331.42224121094,0.0,44.4106216430664,0.5,0.0,0.0,3.16883969306946,1573.09497070312,0.0,40.0688934326172,0.0,1.84673511981964,2227.5654296875,0.0,0.0,0.0,0.0,0.0,2.0,2220.77465820312,3.1865541934967,0.0,2091.03491210938,1.26491105556488,12.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
+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%2C1H2,45.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.5,0.342368513345718,0.0,2.0,0.0,0.0,13.0050001144409,13.6712083816528,-0.0140093760564923,3.14734530448914,0.0,0.0,114.0,-0.11138341575861,8.11393165588379,1.14471423625946,0.0,9.36445236206055,3.17896270751953,0.0,0.0,0.151484087109566,2.80291223526001,16.4300899505615,0.998959422111511,-0.0686454325914383,8.97211360931396,0.810432255268097,0.291666656732559,27.4662532806396,-0.0426623672246933,9.32112979888916,2.47151970863342,2.54480147361755,192.0,10.2446041107178,0.0,7.34281063079834,0.0,0.863365292549133,17.654426574707,0.0,0.0,0.0,5.83734703063965,0.0,29.7396392822266,0.0,4.10719728469849,0.161900758743286,0.0,2.28477692604065,0.0,0.829890787601471,3.0,0.0,2.45943522453308,0.660622954368591,0.0,0.0,0.0,4.0,7.24288654327393,0.0,0.0,9.23172378540039,5.16992521286011,14.5876550674438,0.0,8.35483455657959,0.0,9.29447555541992,0.0,370.079986572266,2.99182367324829,9.79196166992188,0.0,0.0,79.7020263671875,0.0,0.324377715587616,0.0,7.46047782897949,35.613899230957,2.90385413169861,0.0,79.8440246582031,1.03492033481598,459.0,0.0,5.9508228302002,2474.07348632812,4.0,159.398941040039,0.333333343267441,0.0,0.0,4.23353624343872,3269.501953125,0.0,124.881561279297,0.0,2.29388308525085,5767.56982421875,0.0,0.0,0.0,0.0,0.0,0.0,5729.45654296875,0.0,0.0,3299.20776367188,0.0,2.0,0.0,4.0,1.0,0.0,0.0,2.38110160827637,0.0
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,24.0,0.0,2.0,62.6800003051758,0.0,0.0,3.0,0.0,0.0,0.75,0.436678647994995,0.0,2.0,3.96540641784668,1.0,12.4567470550537,11.9222850799561,-0.261816471815109,6.87156677246094,0.0,0.0,86.0,0.110318750143051,7.39966535568237,0.730296730995178,0.0,3.06982517242432,4.34911251068115,0.0,0.0,0.0279508493840694,2.35380864143372,5.29395484924316,2.48828125,0.0260087978094816,7.7590389251709,0.117107070982456,0.353553384542465,8.15641498565674,-0.228164657950401,5.42431783676147,0.171335071325302,0.36982524394989,183.0,1.9916273355484,0.25,4.68657207489014,0.0,0.0,2.9832911491394,0.0,4.0,0.0,3.92355966567993,0.0,3.666170835495,0.0,2.06961703300476,0.0641500279307365,0.0,1.42892241477966,0.0,0.347716152667999,1.0,0.0,0.615596115589142,0.824535429477692,0.0,0.0,2.0,0.0,4.24264049530029,1.0,0.0,1.15470051765442,5.0,10.6995363235474,0.0,6.04374742507935,0.0,7.10094261169434,0.0,201.070007324219,3.46349477767944,3.29388976097107,0.0,0.0,47.1749382019043,0.0,0.892755091190338,0.0,2.54415130615234,27.6350154876709,0.103087343275547,0.0,75.3890151977539,0.0,405.0,0.0,1.84061539173126,1365.7646484375,0.0,42.1041107177734,0.428571432828903,0.0,0.0,0.98825889825821,1611.15539550781,0.0,39.1493873596191,2.0,0.641666293144226,2272.47412109375,0.0,0.0,0.0,2.0,0.0,0.0,1974.83276367188,0.0,0.0,1635.98510742188,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,5.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.119860500097275,0.0,1.0,6.08364343643188,0.0,5.14285707473755,5.11288404464722,-0.0240863692015409,3.04182171821594,0.0,0.0,30.0,-0.0319590643048286,3.3938467502594,0.0,0.0,0.40824830532074,2.34375,0.0,0.0,0.0,0.288675129413605,0.433012694120407,1.5,-0.00359773938544095,2.74318218231201,0.0883883461356163,0.0,0.40824830532074,-0.000287080794805661,1.89384686946869,0.0360843911767006,0.0,45.0,0.144337564706802,0.0,1.30671286582947,0.0,0.0,0.153093114495277,0.0,0.0,0.0,0.901047587394714,0.0,0.144337564706802,0.0,0.20412415266037,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.102062076330185,0.321160882711411,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,4.44378232955933,0.0,2.91123104095459,0.0,2.09933519363403,0.0,247.009994506836,0.102062076330185,1.4112309217453,0.0,0.0,7.77446889877319,0.0,0.0,0.0,0.946114242076874,7.33209180831909,0.0,0.0,8.66418361663818,0.0,42.0,0.0,0.632392168045044,282.326141357422,0.0,5.66418409347534,0.25,0.0,0.0,0.0721687823534012,292.196197509766,0.0,1.33209192752838,0.0,0.0,321.069000244141,0.0,0.0,0.0,1.0,0.0,0.0,188.0625,0.0,0.0,27.6939754486084,0.0,1.0,0.0,5.0,5.0,0.0,0.0,0.0,0.0
+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,38.0,2.0,5.0,,0.0,0.5,1.0,0.0,0.0,0.800000011920929,0.331310391426086,0.0,0.0,14.0052347183228,0.0,16.84375,15.5791397094727,-0.172481164336205,18.0313930511475,0.0,0.0,116.0,0.098351038992405,10.6200456619263,4.18404912948608,0.0,4.19486522674561,7.2664361000061,1.0,0.0,0.0,1.52712869644165,7.2463264465332,3.44047069549561,-0.173962950706482,9.52598857879639,0.0748005658388138,0.096225045621395,10.7125568389893,0.163497358560562,8.29075717926025,0.0793963372707367,0.688258171081543,333.0,1.61544716358185,0.0,6.78583812713623,0.0,0.135508760809898,2.35777282714844,0.0,11.0,0.0,5.46850252151489,0.0,2.92925190925598,0.0,3.35092282295227,0.0,0.0,2.2491466999054,0.0,0.268728733062744,1.0,0.0,0.301031023263931,0.71866762638092,0.0,0.0,3.0,1.0,3.5395290851593,0.0,0.0,3.29876971244812,5.45943164825439,12.2043514251709,0.0,6.98839902877808,0.0,5.23150253295898,0.0,834.049987792969,0.695698022842407,3.83358073234558,0.0,0.0,32.7092437744141,0.0,0.0279508493840694,0.0,2.68179655075073,27.5303554534912,0.213764876127243,0.0,40.7556800842285,0.0267026145011187,942.0,0.0,1.79920256137848,1600.22729492188,0.0,47.6760749816895,0.444444447755814,0.0,0.0,0.89597338438034,1915.55603027344,0.0,50.4690246582031,2.0,0.503219425678253,2764.69384765625,0.0,0.0,0.0,0.0,0.0,1.0,3048.32055664062,0.0,0.0,2821.05224609375,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1H3,32.0,0.0,4.0,,0.0,0.0,3.0,0.70710676908493,1.0,1.0,0.550151169300079,1.0,1.0,8.35640335083008,0.0,19.3263893127441,16.8196258544922,-0.374109864234924,10.7220325469971,0.0,0.0,112.0,0.164148956537247,11.0240755081177,0.0,0.0,3.31335735321045,9.474609375,0.0,0.0,0.0527046285569668,1.42194581031799,5.36084032058716,5.5,-0.0434444472193718,9.5783109664917,0.0471856482326984,0.0,6.31974506378174,-0.139303356409073,7.66892004013062,0.101916909217834,0.38490018248558,455.0,1.40104818344116,0.0,6.36976718902588,0.0,0.0,2.21787714958191,0.200000002980232,2.0,0.0,3.77246165275574,0.0,2.13566446304321,0.0,2.5493061542511,0.144337564706802,0.0,1.39521718025208,0.5,0.138888895511627,0.0,0.0,0.337396234273911,0.845750093460083,1.0,2.0,0.0,0.0,3.51675915718079,2.0,0.0,0.0,5.52356195449829,14.9575386047363,0.0,8.38922882080078,0.0,6.21524238586426,0.0,1258.07995605469,0.81125545501709,3.99408674240112,0.0,0.0,48.767162322998,0.0,0.0,0.0,3.08331823348999,32.1809692382812,0.103894390165806,0.0,47.1983489990234,0.0,1313.0,0.0,1.4424055814743,1555.30151367188,0.0,53.1175231933594,0.5,0.0,0.0,0.88371878862381,1755.85192871094,0.0,67.4676971435547,2.0,0.386247873306274,2299.2158203125,0.0,0.0,0.0,1.0,4.0,0.0,2208.0,1.98316872119904,0.0,1933.97277832031,0.705183923244476,6.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,46.0,2.0,6.0,103.559997558594,0.0,0.5,0.0,0.0,4.0,1.0,0.930115342140198,2.0,2.0,12.8536071777344,0.0,24.638671875,21.3467235565186,-0.572204411029816,22.1577701568604,0.0,0.0,148.0,0.297173351049423,14.6557283401489,0.0,0.0,3.66347503662109,12.8888893127441,0.0,1.0,0.0,1.41611611843109,6.07922649383545,6.99768590927124,-0.53482460975647,12.1293792724609,0.0722222253680229,0.0,8.35843467712402,0.445042312145233,10.2691268920898,0.0640665143728256,0.303155303001404,698.0,1.00851500034332,0.0,8.46829319000244,0.0,0.0,1.31220436096191,0.918299555778503,10.0,0.0,6.86257982254028,0.0,1.41808581352234,0.0,4.33945369720459,0.0,0.0,2.97925233840942,0.0,0.25,0.0,1.0,0.34274035692215,0.839248418807983,0.0,1.0,3.0,0.0,7.73351860046387,0.0,0.0,0.0,5.90689039230347,16.233736038208,0.0,8.73488807678223,0.0,5.7615385055542,0.0,1531.07995605469,0.481433391571045,3.87170839309692,0.288675129413605,1.0626585483551,34.9523086547852,0.0,0.0,0.0,2.53530478477478,35.8197555541992,0.0668821558356285,0.0,47.7287712097168,0.0,2630.0,0.0,1.62496542930603,1742.06787109375,0.0,52.6426734924316,0.5,1.0,0.0,0.768447875976562,2007.32958984375,0.16666667163372,54.3018379211426,4.0,0.406992077827454,2689.95288085938,0.0,0.0,0.0,1.0,0.0,0.0,2845.96215820312,2.92087054252625,0.0,2675.41528320312,2.72532725334167,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,30.0,0.0,3.0,,0.0,0.5,2.0,1.41421353816986,0.0,0.800000011920929,0.286580473184586,3.0,1.0,4.30137777328491,0.0,17.3553714752197,15.6209554672241,-0.148392304778099,11.1031303405762,0.0,0.0,108.0,-0.0119691276922822,9.78671264648438,1.27618598937988,0.0,4.34382247924805,7.05078125,1.0,0.0,0.0559016987681389,2.52648544311523,5.48592615127563,4.48753452301025,0.024682080373168,9.75438213348389,0.0520071126520634,0.288675129413605,7.53024482727051,-0.00077779171988368,7.19764614105225,0.100718222558498,0.753933906555176,318.0,2.17145109176636,0.0,5.26042699813843,0.0,0.16666667163372,2.46755790710449,0.0,3.0,0.0,3.72408008575439,0.0,2.84357643127441,0.0,2.64755797386169,0.144337564706802,1.0,1.60076749324799,0.0,0.151374712586403,1.0,0.0,0.291233360767365,0.853492021560669,2.0,1.0,1.0,0.0,3.87917613983154,1.0,0.0,1.62008726596832,5.39231729507446,13.9631786346436,0.0,7.60892820358276,0.0,7.01827144622803,0.0,1429.06005859375,2.02014660835266,3.90527963638306,0.0,0.0,38.2799415588379,0.0,0.288675129413605,0.0,2.54655718803406,27.4264812469482,0.291222631931305,0.0,42.0220375061035,0.0645497217774391,897.0,0.0,1.54092633724213,1607.62927246094,1.0,42.4714469909668,0.444444447755814,0.0,0.0,0.964818298816681,1857.56323242188,1.5,45.2812843322754,0.0,0.519043564796448,2571.75561523438,0.0,0.0,0.0,0.0,3.0,0.0,2449.53588867188,3.14304852485657,0.0,2300.33618164062,3.50282764434814,7.0,3.0,1.0,2.0,0.0,0.0,0.0,0.0
+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%29,21.0,1.0,5.0,,0.0,0.0,3.0,0.0,0.0,0.5,0.413994669914246,0.0,1.0,0.0,0.0,11.0769233703613,10.1712083816528,-0.145025447010994,0.0,0.0,0.0,64.0,-0.121415629982948,5.94726467132568,0.0,0.0,3.29137468338013,4.02216053009033,1.0,0.0,0.0,1.28246867656708,4.43351984024048,2.08333325386047,0.113941840827465,5.69820785522461,0.0139754246920347,0.0,6.28542757034302,-0.100691109895706,4.73185920715332,0.0625963509082794,0.572955191135406,119.0,1.38045263290405,0.5,3.12483382225037,0.0,0.0,1.5317987203598,0.0,0.0,0.0,2.13841938972473,0.0,1.82233166694641,0.0,1.10502922534943,0.0,0.0,0.431824386119843,0.0,0.0453609228134155,0.0,0.0,0.207632824778557,0.517884075641632,0.0,0.0,0.0,0.0,8.09800910949707,0.0,0.0,0.0,4.70043992996216,8.28170585632324,0.0,4.11445999145508,0.0,3.21195435523987,0.0,100.069999694824,0.58396053314209,2.40994381904602,0.25,0.0,38.4071731567383,1.0,0.0,0.0,1.26207494735718,20.017951965332,0.19560481607914,0.0,33.4705390930176,0.0,226.0,0.0,0.694724321365356,843.92041015625,0.0,50.5102043151855,0.333333343267441,0.0,0.0,0.287960469722748,970.124877929688,0.0,40.6804885864258,2.0,0.0782040655612946,1338.45849609375,0.0,0.0,0.0,1.0,0.0,0.0,1299.90417480469,0.0,0.0,763.328063964844,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C3-4H2,24.0,0.0,0.0,62.6800003051758,0.0,0.0,3.0,0.0,0.0,0.75,0.43500217795372,0.0,2.0,3.96540641784668,1.0,12.4567470550537,11.9222850799561,-0.228622242808342,6.87156677246094,0.0,0.0,86.0,0.0984530672430992,7.39966535568237,0.730296730995178,0.0,3.06982517242432,4.34911251068115,0.0,0.0,0.0372678004205227,2.35380864143372,5.29395484924316,2.48828125,-0.0228299684822559,7.7590389251709,0.184332758188248,0.353553384542465,8.15641498565674,-0.199142158031464,5.42431783676147,0.278502225875854,0.36982524394989,183.0,2.3341372013092,0.25,4.68657207489014,0.0,0.0,3.6075336933136,0.0,0.0,0.0,3.92355966567993,0.0,4.68471479415894,0.0,2.06961703300476,0.0641500279307365,0.0,1.42892241477966,0.0,0.347716152667999,1.0,0.0,0.615596115589142,0.787554740905762,0.0,2.0,0.0,2.0,4.24264049530029,1.0,0.0,1.15470051765442,5.0,11.1137495040894,0.0,6.59340715408325,0.0,7.77732419967651,0.0,385.070007324219,3.56898164749146,4.03246784210205,0.0,0.0,47.1749382019043,0.0,0.892755091190338,0.0,3.24216198921204,27.6350154876709,0.149249538779259,0.0,75.3890151977539,0.0,405.0,0.0,2.48183035850525,1417.59130859375,2.0,42.1041107177734,0.428571432828903,0.0,0.0,1.46552443504333,1673.32006835938,0.0,39.1493873596191,2.0,0.995282053947449,2364.078125,0.0,0.0,0.0,2.0,0.0,0.0,2060.90991210938,0.0,0.0,1696.76635742188,0.0,2.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0
+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%2C1-6H3,40.0,0.0,6.0,40.4599990844727,0.0,0.0,0.0,0.0,0.0,1.0,0.110232055187225,6.0,0.0,4.71541213989258,0.0,19.3263893127441,17.361442565918,-0.0408682525157928,15.7778415679932,0.0,0.0,120.0,-0.00921308621764183,10.6407718658447,2.62074136734009,0.0,5.83533191680908,7.48611116409302,2.0,0.0,0.0,2.60959553718567,8.01158237457275,4.15879011154175,-0.00650922022759914,10.6116304397583,0.0481125228106976,0.16666667163372,10.1660957336426,0.015094724483788,8.33311748504639,0.073350615799427,1.08662402629852,372.0,3.18396806716919,0.100000001490116,6.25698852539062,0.0,0.16666667163372,3.48615097999573,0.0,6.0,0.0,4.58818483352661,0.0,3.88032364845276,0.0,3.58888578414917,0.0,1.0,1.85453188419342,0.0,0.136082768440247,1.0,0.0,0.282691568136215,0.505426228046417,0.0,0.0,4.0,2.0,8.03254318237305,0.0,0.0,3.03934264183044,5.52356195449829,15.0132293701172,0.0,8.31003284454346,0.0,7.48159074783325,0.0,2198.02001953125,1.78978300094604,4.74245452880859,0.0,0.0,24.5489387512207,0.0,0.125,0.0,2.97808885574341,24.6641845703125,0.543033123016357,0.0,37.328369140625,0.0833333358168602,1156.0,0.0,1.95373404026031,1735.5224609375,2.0,41.9925537109375,0.5,0.0,0.0,1.36320388317108,2033.29406738281,2.71771931648254,37.9925537109375,0.0,0.610835075378418,2923.74340820312,0.0,0.0,0.0,0.0,6.0,0.0,3093.99829101562,7.90068483352661,0.0,2675.8642578125,11.8939819335938,8.0,2.0519711971283,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,61.0,0.0,8.0,155.050003051758,0.0,0.965489387512207,0.0,0.930241763591766,1.0,1.0,0.542315006256104,1.0,1.0,11.7611560821533,0.0,28.994083404541,25.8192615509033,-0.156027793884277,28.1874618530273,0.0,0.0,188.0,-0.0739272758364677,17.2780952453613,0.0,0.0,6.22369956970215,13.3752069473267,2.0,0.0,0.0,2.54052472114563,9.09249496459961,7.15856647491455,-0.0905019268393517,15.703540802002,0.097654014825821,0.0,12.8051338195801,-0.0288224350661039,13.1640119552612,0.132100954651833,0.793623507022858,943.0,1.63616645336151,1.85661208629608,10.7105731964111,0.0,0.0,2.03839635848999,0.686807036399841,12.0,0.0,8.7222671508789,0.0,2.28320217132568,2.0,6.16128015518188,0.0,0.0,4.63225984573364,0.0714285746216774,0.280068963766098,0.0,0.0,0.517360031604767,0.857674539089203,0.0,0.0,3.0,0.0,14.1615562438965,0.0,0.0,0.0,6.16992521286011,18.5999393463135,0.0,10.2956247329712,0.0,7.36811017990112,0.0,1876.11999511719,0.811091959476471,5.14262294769287,0.0,0.0,43.2212219238281,0.0,0.0,0.0,3.42178750038147,43.8993301391602,0.12332459539175,2.0,62.2516403198242,0.0,4182.0,0.0,2.27375292778015,2217.7119140625,0.0,70.2455520629883,0.5,0.0,0.0,1.21420633792877,2629.61938476562,0.0,67.7951889038086,1.0,0.70404839515686,3707.36401367188,0.0,0.0,0.0,4.0,0.0,0.0,3996.28662109375,1.49184441566467,0.0,3615.015625,1.7211811542511,19.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0
+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%2C1H3,28.0,0.0,3.0,,0.0,0.5,2.0,1.41421353816986,0.0,0.800000011920929,0.297450453042984,1.0,0.0,9.83856391906738,0.0,16.3718814849854,14.5875759124756,-0.144292622804642,8.78538227081299,0.0,0.0,100.0,-0.0125471195206046,9.54866027832031,4.05879878997803,0.0,3.22963523864746,7.31985712051392,1.0,0.0,0.0559016987681389,1.64893853664398,5.72910070419312,4.25,0.0031556102912873,8.61419105529785,0.0635847300291061,0.144337564706802,7.15706396102905,0.00793385040014982,6.65785646438599,0.086346834897995,0.308925569057465,291.0,1.6217337846756,0.0,5.59413719177246,0.0,0.0589255653321743,2.57488942146301,0.0,3.0,0.0,3.60843563079834,0.0,2.90368175506592,0.0,2.58756160736084,0.144337564706802,0.0,1.48720228672028,0.0,0.170103460550308,1.0,0.0,0.22113448381424,0.816309750080109,2.0,0.0,1.0,1.0,1.65096366405487,1.0,0.0,1.5,5.32192802429199,13.136905670166,0.0,7.6764702796936,0.0,6.04389476776123,0.0,1384.06005859375,0.931535124778748,4.1069598197937,0.0,0.0,37.2799415588379,0.0,0.0559016987681389,0.0,3.06139326095581,26.4264812469482,0.128973498940468,0.0,39.1879425048828,0.0161374304443598,790.0,0.0,1.8343311548233,1466.45727539062,0.0,39.9731712341309,0.444444447755814,0.0,0.0,1.2023104429245,1690.47534179688,0.0,51.3306350708008,0.0,0.63822990655899,2329.2109375,0.0,0.0,0.0,0.0,2.0,0.0,2287.609375,2.09707522392273,0.0,2197.52783203125,0.482744693756104,5.0,0.25,3.0,6.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,16.0,0.0,3.0,20.2299995422363,0.0,0.0,1.0,0.0,0.0,1.0,0.0887349471449852,3.0,0.0,1.65096366405487,0.0,10.0833330154419,9.35337162017822,-0.0199520103633404,5.85380077362061,0.0,0.0,60.0,-0.045547753572464,5.40970230102539,1.31037068367004,0.0,2.9506402015686,3.3950617313385,1.0,0.0,0.0,1.98176753520966,2.99169087409973,2.49307489395142,0.0203751716762781,5.83056926727295,0.0240562614053488,0.288675129413605,3.91468596458435,0.00658525573089719,3.82292246818542,0.0500636547803879,0.599679350852966,110.0,1.60304808616638,0.0,2.33410310745239,0.0,0.144337564706802,1.46831023693085,0.0,3.0,0.0,1.8916779756546,0.0,1.72230970859528,0.0,1.13111865520477,0.0,1.0,0.416503101587296,0.0,0.0680413842201233,1.0,0.0,0.170103460550308,0.790955007076263,0.0,0.0,1.0,0.0,1.65096366405487,0.0,0.0,1.31037068367004,4.58496236801147,8.31315803527832,0.0,4.27858734130859,0.0,4.32339096069336,0.0,493.019989013672,1.56154644489288,2.11644005775452,0.0,0.0,20.4872226715088,0.0,0.25,0.0,1.15395152568817,14.2838296890259,0.292257726192474,0.0,22.5676593780518,0.0833333358168602,189.0,0.0,0.84147435426712,761.038146972656,0.0,23.4996452331543,0.5,0.0,0.0,0.353064090013504,853.201232910156,1.5,14.2355670928955,0.0,0.15523587167263,1161.56921386719,0.0,0.0,0.0,0.0,3.0,0.0,979.30615234375,2.72568082809448,0.0,595.306640625,2.63161587715149,5.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,22.0,0.0,2.0,52.5999984741211,,0.0,,0.0,,0.800000011920929,0.545748293399811,2.0,2.0,4.75757694244385,,14.0625,11.9662551879883,-0.363224506378174,9.16719913482666,0.0,0.0,72.0,0.191436752676964,7.70190715789795,0.0,0.0,1.94548285007477,7.34999990463257,,0.0,0.0,0.743570029735565,3.19577264785767,4.07679986953735,-0.029384208843112,6.14408445358276,0.0277777779847383,0.0,4.3730788230896,-0.327122509479523,4.8246955871582,0.0277777779847383,0.248005643486977,210.0,0.505391359329224,0.200000002980232,3.94007611274719,0.0,0.0,0.676681220531464,1.26491105556488,4.0,,2.69946551322937,0.0,0.716039001941681,,1.52689099311829,0.0,0.0,0.939217805862427,0.0,0.0833333358168602,0.0,0.0,0.096225045621395,0.73504251241684,0.0,0.0,2.0,0.0,3.96540641784668,,0.0,0.0,5.0,9.35660743713379,,5.13541078567505,,2.98652410507202,0.0,660.039978027344,0.227670907974243,1.91775572299957,0.0,0.200000002980232,19.0978755950928,0.0,0.0,0.0,1.25680637359619,17.9925518035889,0.0448895953595638,0.0,23.5414905548096,0.0,446.0,,0.739975929260254,771.171447753906,0.0,25.3209190368652,0.444444447755814,0.0,0.0,0.347360581159592,855.117126464844,0.111111111938953,26.6492881774902,2.0,0.168736919760704,1091.85131835938,,0.0,0.0,,4.0,,1121.61254882812,2.58189058303833,,968.364685058594,1.83659911155701,4.0,0.0,0.0,2.0,0.0,,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%29,18.0,0.0,4.0,46.5299987792969,0.0,0.0,3.0,0.0,1.0,1.0,0.462374329566956,0.0,1.0,0.908560276031494,0.0,12.0714282989502,10.7151784896851,-0.165841609239578,7.42111539840698,0.0,0.0,66.0,-0.205116018652916,6.50290775299072,0.0,0.0,2.33358860015869,5.18559551239014,1.0,0.0,0.0,1.28202176094055,2.55570721626282,3.59183669090271,0.18231463432312,6.1345329284668,0.020833333954215,0.0,3.85326457023621,-0.00785452965646982,4.30905485153198,0.0793735086917877,0.284517794847488,168.0,1.16525530815125,0.5,2.90312910079956,0.0,0.0,1.13314759731293,0.666666686534882,2.0,0.0,2.36031723022461,0.0,1.51129293441772,0.0,1.38072717189789,0.0,0.0,0.611921787261963,0.0,0.0555555559694767,0.0,0.0,0.205950379371643,0.725341320037842,0.0,0.0,0.0,0.0,3.87917613983154,0.0,0.0,0.0,4.80735492706299,9.02719783782959,0.0,4.62962436676025,0.0,3.60075283050537,0.0,179.059997558594,0.614465534687042,2.34347581863403,0.0,0.0,39.4616661071777,0.0,0.0,0.0,1.34579718112946,21.1835803985596,0.145718693733215,0.0,33.1453514099121,0.0,318.0,0.0,0.911625981330872,836.866333007812,0.0,42.568286895752,0.5,0.0,0.0,0.406637728214264,937.42529296875,0.0,32.4479637145996,1.0,0.13314488530159,1227.66320800781,0.0,0.0,0.0,1.0,1.0,0.0,1117.76635742188,0.0,0.0,712.489624023438,0.0,6.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.164992839097977,3.0,0.0,1.0,0.0,7.0,5.91421365737915,-0.106648869812489,0.0,0.0,0.0,28.0,-0.0220172274857759,3.06066012382507,0.0,0.0,0.75,2.34375,0.0,0.0,0.0,1.56066012382507,1.0,6.0,0.0825010687112808,3.31066012382507,0.0,0.353553384542465,0.25,-0.0363313965499401,1.0,0.0,0.0,38.0,1.06066012382507,0.0,0.75,0.0,0.0,1.55622899532318,0.0,0.0,0.0,0.0,0.0,0.400891870260239,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.60404109954834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,6.25521373748779,0.0,3.92310404777527,0.0,4.54182052612305,0.0,319.019989013672,2.20710682868958,1.46155202388763,0.0,0.0,15.0727415084839,0.0,0.5,0.0,1.20267558097839,8.6164779663086,0.0,0.0,10.1179227828979,0.0,46.0,1.0,0.0,346.570983886719,0.0,6.44227266311646,0.5,0.0,0.0,0.0,337.362945556641,1.5,8.85521221160889,0.0,0.0,381.983642578125,0.0,0.0,0.0,0.0,2.0,0.0,188.636016845703,2.44948983192444,0.0,102.967315673828,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,15.0,0.0,2.0,46.5299987792969,0.0,0.0,1.0,0.0,1.0,0.75,0.38379779458046,1.0,1.0,3.53277564048767,0.0,11.0769233703613,9.8449354171753,-0.153553768992424,6.28519821166992,0.0,0.0,60.0,-0.150664940476418,6.09222412109375,0.0,0.0,1.92735350131989,5.02422142028809,1.0,0.0,0.0,1.0618349313736,1.82243645191193,3.70370364189148,0.123567394912243,5.59480619430542,0.0277777779847383,0.0,2.34208154678345,0.0386367365717888,3.88818764686584,0.0428372696042061,0.235702261328697,144.0,0.550152063369751,0.5,2.57175087928772,0.0,0.0,0.541674971580505,0.666666686534882,4.0,0.0,1.87254202365875,0.0,0.525110840797424,0.0,1.10182154178619,0.0,0.0,0.553838074207306,0.0,0.0833333358168602,0.0,0.0,0.142258897423744,0.775847613811493,0.0,0.0,0.0,0.0,2.40685200691223,0.0,0.0,0.0,4.70043992996216,7.78435516357422,0.0,4.12189674377441,0.0,2.99212765693665,0.0,328.040008544922,0.427579373121262,1.6918066740036,0.0,0.0,23.0361614227295,0.0,0.0,0.0,0.975118100643158,16.2801055908203,0.0215165745466948,0.0,23.6704959869385,0.0,262.0,0.0,0.564120888710022,634.539489746094,1.0,21.7807807922363,0.428571432828903,0.0,0.0,0.28332856297493,691.6591796875,0.0,16.8799991607666,1.0,0.0945765152573586,857.682006835938,0.0,0.0,0.0,1.0,1.0,0.0,733.721923828125,0.854574024677277,0.0,524.53466796875,1.70914804935455,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,22.0,0.0,3.0,51.0499992370605,,0.0,,0.0,,1.0,0.422109037637711,3.0,1.0,3.14734530448914,,12.4567470550537,11.7591485977173,-0.309886932373047,6.85405731201172,0.0,0.0,84.0,0.124199606478214,7.51596832275391,1.51967132091522,0.0,2.73729491233826,4.7039999961853,,0.0,0.0360843911767006,1.96519804000854,4.53355503082275,2.83111119270325,0.0409429334104061,7.43650150299072,0.135100573301315,0.25,6.39498090744019,-0.165384143590927,5.36593198776245,0.190714806318283,0.136082768440247,208.0,1.08976674079895,0.0,4.44936418533325,0.0,0.0,1.63325119018555,0.63245552778244,3.0,,3.6977527141571,0.0,1.84952402114868,,2.29166650772095,0.0833333358168602,0.0,1.52478992938995,0.0,0.341746121644974,1.0,0.0,0.58547580242157,0.611912786960602,0.0,0.0,1.0,1.0,3.14734530448914,0.0,0.0,1.43721640110016,5.0,9.65008163452148,,5.16204738616943,,4.39117097854614,0.0,784.039978027344,1.09919619560242,2.44751119613647,0.0,0.333333343267441,18.6833953857422,0.0,0.144337564706802,0.0,1.81172013282776,18.9928302764893,0.0328614637255669,0.0,29.2060451507568,0.0,425.0,,1.22671377658844,902.191467285156,0.0,25.2652988433838,0.5,0.0,0.0,0.60541707277298,1052.16345214844,0.595275402069092,21.6570148468018,0.0,0.323538035154343,1517.44091796875,,0.0,0.0,,2.0,,1305.22058105469,2.70229744911194,,1047.15185546875,3.10280632972717,5.0,1.56827390193939,1.0,1.0,1.0,,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%2C1-2H3,26.0,0.0,2.0,20.3099994659424,0.0,0.0,0.0,0.0,0.0,1.0,0.207722350955009,2.0,1.0,13.9952611923218,0.0,14.4099721908569,12.9578189849854,-0.12873138487339,14.2708406448364,0.0,0.0,88.0,0.0487277060747147,8.69837760925293,0.0,0.0,2.47874140739441,6.96320009231567,0.0,0.0,0.0,0.970227897167206,3.66945195198059,3.75,-0.024456487968564,7.4766640663147,0.0641500279307365,0.0,5.67989349365234,0.00293182791210711,6.04701137542725,0.0370370373129845,0.367711216211319,231.0,1.02157700061798,0.0,4.72607946395874,0.0,0.0,1.30304384231567,0.0,10.0,0.0,3.88240218162537,0.0,1.68163049221039,0.0,2.071697473526,0.0,0.0,1.43432748317719,0.0,0.20412415266037,0.0,0.0,0.117851130664349,0.706077873706818,0.0,0.0,2.0,1.0,4.24264049530029,1.0,0.0,0.0,5.16992521286011,10.7063150405884,0.0,6.00955057144165,0.0,4.48704481124878,0.0,990.02001953125,0.540930271148682,2.95353531837463,0.0,0.0,19.1344566345215,0.0,0.0,0.0,2.02678084373474,19.8306484222412,0.113993309438229,0.0,26.0517425537109,0.0,575.0,0.0,1.42042076587677,1192.95935058594,1.0,27.660737991333,0.5,0.0,0.0,0.662008166313171,1365.228515625,0.5,27.9931087493896,1.0,0.376480937004089,1817.49609375,0.0,0.0,0.0,1.0,0.0,0.0,1875.41162109375,3.47665739059448,0.0,1727.71813964844,2.55577230453491,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,9.0,0.0,1.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,1.0,0.0299612805247307,1.0,0.0,7.73231601715088,0.0,8.10000038146973,7.39734125137329,-0.00714539038017392,5.63817358016968,0.0,0.0,44.0,-0.0102679599076509,4.7876935005188,0.0,0.0,0.642228543758392,4.0,0.0,0.0,0.0,0.61237245798111,1.04188847541809,3.11111116409302,0.0014676081482321,4.13358497619629,0.0320750139653683,0.0,1.09341299533844,0.000889695598743856,2.5294828414917,0.0226804614067078,0.0,92.0,0.321975260972977,0.0,2.08950853347778,0.0,0.0,0.439826399087906,0.0,5.0,0.0,1.45456779003143,0.0,0.377862244844437,0.0,0.595522046089172,0.0,0.0,0.319035589694977,0.0,0.102062076330185,0.0,0.0,0.0721687823534012,0.751647353172302,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,4.32192802429199,6.24855852127075,0.0,3.58316898345947,0.0,2.66700649261475,0.0,439.010009765625,0.353553384542465,1.40050220489502,0.0,0.0,10.3599882125854,1.0,0.0,0.0,0.985878348350525,10.1661853790283,0.0,0.0,12.3323707580566,0.0,126.0,0.0,0.564235091209412,518.048767089844,1.0,9.16618537902832,0.5,0.0,0.0,0.214650183916092,547.326354980469,0.0,7.33237028121948,0.0,0.097739204764366,637.277465820312,0.0,0.0,0.0,0.0,1.0,0.0,488.340484619141,1.46086823940277,0.0,331.228759765625,1.15470051765442,5.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0
+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%2C1-8H3,44.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,1.0,1.0,0.286501944065094,8.0,7.0,19.1707859039307,0.0,31.0303039550781,24.8551597595215,-0.205071851611137,18.6885356903076,0.0,0.0,152.0,0.116259053349495,15.5625867843628,2.57501292228699,0.0,4.92043304443359,16.6316928863525,0.0,0.0,0.0,2.74146008491516,6.3897385597229,13.0375738143921,-0.0611844472587109,13.8665323257446,0.0441941730678082,0.20412415266037,6.55721378326416,0.00548312906175852,10.1511459350586,0.158098042011261,0.534517824649811,1141.0,2.71184825897217,0.0,6.88434457778931,0.0,0.0833333358168602,3.53364133834839,0.5,0.0,0.0,4.19538545608521,0.0,3.44261074066162,0.0,3.26522040367126,0.0,1.0,1.74521541595459,0.0,0.0589255653321743,1.0,0.0,0.218443363904953,0.735034584999084,0.0,12.0,6.0,0.0,3.01175236701965,0.0,0.0,1.18259084224701,6.04439401626587,21.8660202026367,0.0,11.7496709823608,0.0,9.44122123718262,0.0,4569.02001953125,1.89205646514893,5.81564903259277,0.0,0.0,34.5489387512207,0.0,0.176776692271233,0.0,3.73140048980713,33.9962768554688,0.249318152666092,0.0,44.4386520385742,0.0510310381650925,4618.0,0.0,1.98293280601501,2321.62646484375,0.0,45.6604614257812,0.5,0.0,0.0,1.41013729572296,2520.07885742188,2.87451529502869,38.6641845703125,1.0,0.529545068740845,3157.11083984375,0.0,0.0,0.0,1.0,7.0,0.0,3101.64038085938,16.7392387390137,0.0,2660.9443359375,8.3827018737793,12.0,1.49277532100677,3.0,3.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,18.0,0.0,2.0,71.620002746582,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.272041648626328,0.0,1.0,3.96540641784668,0.0,8.59171581268311,8.76758480072021,-0.165845021605492,5.55315780639648,0.0,0.0,66.0,0.149628207087517,5.61099052429199,0.0,0.0,2.80213809013367,2.75,1.0,0.0,0.048472922295332,1.54011297225952,4.93283939361572,1.33136093616486,-0.182315424084663,5.72479391098022,0.145005211234093,0.20412415266037,6.51542568206787,0.0627093464136124,4.40215826034546,0.182958841323853,0.428855359554291,105.0,1.03281950950623,0.94494080543518,3.94350004196167,0.0,0.0833333358168602,1.45228886604309,0.0,4.0,0.0,2.81080460548401,0.0,1.43801152706146,0.0,1.36740863323212,0.0680413842201233,0.0,0.844240128993988,0.0,0.383682519197464,0.0,0.0,0.684640526771545,0.843316614627838,0.0,0.0,1.0,0.0,2.38110160827637,0.0,0.0,0.0,4.58496236801147,6.38743495941162,0.0,4.05389451980591,0.0,3.26986527442932,0.0,192.050003051758,0.542526960372925,2.35721158981323,0.0,0.0,20.8111476898193,0.0,0.0323152802884579,0.0,1.71350407600403,22.3943252563477,0.11712346971035,0.0,28.7728691101074,0.00932861771434546,170.0,0.0,0.994844377040863,851.110656738281,0.0,26.8850765228271,0.400000005960464,0.0,0.0,0.430215120315552,1011.07263183594,0.0,17.5436458587646,1.0,0.219275966286659,1511.94177246094,1.0,0.0,0.0,2.0,0.0,0.0,1207.29064941406,0.0,0.0,650.422912597656,0.0,5.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,20.0,0.0,4.0,46.5299987792969,0.0,0.0,2.0,0.0,1.0,0.666666686534882,0.414149522781372,1.0,1.0,1.0,0.0,11.0769233703613,10.0080718994141,-0.179846987128258,4.74510288238525,0.0,0.0,62.0,0.0126771638169885,6.07458591461182,0.0,0.0,2.37329196929932,4.48148155212402,1.0,0.0,0.0,1.05193173885345,4.11451005935669,2.26843094825745,-0.167819365859032,5.42538833618164,0.020833333954215,0.0,5.51226091384888,0.161904260516167,4.2009105682373,0.0661673992872238,0.331264495849609,107.0,0.953509449958801,0.5,3.55964088439941,0.0,0.0,1.27276432514191,0.5,2.0,0.0,2.40202164649963,0.0,1.48338282108307,0.0,0.84684157371521,0.0,0.0,0.480059146881104,0.0,0.0555555559694767,0.0,0.0,0.182469829916954,0.775635361671448,0.0,0.0,1.0,0.0,6.08364343643188,0.0,0.0,0.0,4.70043992996216,8.18619728088379,0.0,4.08468055725098,0.0,3.05700969696045,0.0,205.050003051758,0.486501425504684,2.08938550949097,0.0,0.0,30.7489147186279,0.0,0.0,0.0,1.39634561538696,18.2318420410156,0.0984921529889107,0.0,27.9097862243652,0.0,226.0,0.0,0.856650769710541,765.266784667969,0.0,35.0153160095215,0.400000005960464,0.0,0.0,0.244910433888435,872.808410644531,0.0,37.8123054504395,1.0,0.100036710500717,1178.14831542969,0.0,0.0,0.0,1.0,0.0,0.0,1164.56408691406,0.447213590145111,0.0,794.781677246094,1.61098504066467,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,33.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,1.0,0.385847330093384,2.0,4.0,8.3165111541748,1.0,18.3402652740479,15.9493827819824,-0.0798235014081001,16.4871616363525,0.0,0.0,106.0,-0.050405390560627,10.66823387146,0.0,0.0,2.68069767951965,9.33333301544189,0.0,0.0,0.0,1.08251559734344,4.97807788848877,4.99671268463135,-0.134456500411034,8.8524751663208,0.212861090898514,0.0,6.81432247161865,-0.0170368682593107,7.11196231842041,0.170400381088257,0.296023726463318,403.0,1.58955371379852,0.25,6.21246337890625,0.0,0.0,2.61138033866882,0.400000005960464,0.0,0.0,4.68354272842407,0.0,3.32676243782043,0.0,3.1129903793335,0.0,0.0,2.0134174823761,0.0,0.157617628574371,0.0,0.0,0.234186708927155,0.753053843975067,1.0,0.0,1.0,2.0,7.13593721389771,0.0,0.0,0.0,5.45943164825439,14.4681510925293,0.0,9.57429885864258,0.0,7.28036165237427,0.0,2038.05004882812,0.628559231758118,5.69771766662598,0.0,0.0,30.8111476898193,0.0,0.0,0.0,4.63077735900879,28.0554981231689,0.141514807939529,0.0,35.8306770324707,0.0,1086.0,0.0,3.5913724899292,1601.94946289062,2.0,39.6610488891602,0.5,0.0,0.0,1.98993325233459,1829.66186523438,0.142857149243355,42.7083549499512,0.0,1.34679663181305,2444.97412109375,0.0,0.0,0.0,2.0,5.0,0.0,2567.93286132812,3.05166077613831,0.0,2340.74169921875,2.15865564346313,3.0,0.0,6.0,9.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,7.0,2.0,2.0,32.5900001525879,0.0,1.0,0.0,0.0,0.0,0.666666686534882,0.198094815015793,0.0,0.0,1.0,0.0,6.125,5.98312759399414,-0.0912953838706017,2.82842707633972,0.0,0.0,36.0,-0.0210751444101334,3.78769373893738,0.0,0.0,0.81649661064148,2.51999998092651,2.0,0.0,0.0,0.577350258827209,0.760079681873322,1.79999995231628,0.0631899237632751,3.3650438785553,0.0166666675359011,0.0,1.13807117938995,-0.0779722630977631,2.30453038215637,0.01490711979568,0.0,58.0,0.118306443095207,0.200000002980232,1.4267463684082,0.0,0.0,0.088967464864254,0.0,2.0,0.0,1.30473780632019,0.0,0.0860826075077057,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.16666667163372,0.561708986759186,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,4.0,3.94355487823486,0.0,2.00511074066162,0.0,1.24973106384277,0.0,88.0400009155273,0.115470051765442,0.6363884806633,0.0,0.0,10.2689142227173,0.0,0.0,0.0,0.31819424033165,9.35654258728027,0.0,0.0,12.4358568191528,0.0,62.0,0.0,0.185819894075394,256.398010253906,0.0,9.10348606109619,0.400000005960464,0.0,0.0,0.0298142395913601,272.112457275391,0.0,2.66418385505676,2.0,0.0,321.285400390625,0.0,0.0,0.0,0.0,0.0,0.0,212.157257080078,0.0,0.0,53.5209732055664,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,24.0,0.0,3.0,,0.0,0.0,0.0,0.0,1.0,0.800000011920929,0.221784844994545,4.0,1.0,3.24283146858215,0.0,12.4567470550537,11.7591485977173,-0.0921007469296455,9.20227718353271,0.0,0.0,84.0,-0.0378637462854385,7.51596832275391,1.56207597255707,0.0,2.73131132125854,4.7039999961853,0.0,0.0,0.0,1.94968259334564,4.94963073730469,2.83111119270325,0.0082508884370327,7.44143295288086,0.0420984588563442,0.25,6.79439353942871,-0.0330193378031254,5.27386426925659,0.108837112784386,0.164266422390938,223.0,1.29027354717255,0.0,4.79595565795898,0.0,0.0,2.10364699363708,0.0,3.0,0.0,3.64696288108826,0.0,2.38561940193176,0.0,2.4912314414978,0.0,0.0,1.68680465221405,0.0,0.116153903305531,0.0,0.0,0.347887694835663,0.798924922943115,0.0,1.0,3.0,0.0,3.30192732810974,0.0,0.0,1.43721640110016,5.0,10.4247560501099,0.0,5.76529026031494,0.0,4.81444072723389,0.0,985.02001953125,1.18406677246094,2.76106548309326,0.0,0.0,17.1344566345215,0.0,0.144337564706802,0.0,2.21726036071777,17.9965553283691,0.0625,0.0,26.8272018432617,0.0,425.0,0.0,1.34949052333832,1111.56408691406,0.0,25.1627388000488,0.444444447755814,0.0,0.0,0.802255868911743,1295.2197265625,1.17047572135925,21.9965553283691,0.0,0.429923564195633,1856.58715820312,0.0,0.0,0.0,0.0,5.0,0.0,1763.73461914062,5.01582050323486,0.0,1356.21643066406,4.5214262008667,6.0,1.80720400810242,0.0,1.0,1.0,0.0,0.0,0.0
+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-1,38.0,0.0,6.0,83.5,0.0,0.0,1.0,0.0,1.0,999.0009765625,0.74937242269516,0.0,1.0,4.52188587188721,0.0,23.0400009155273,,-0.358416616916656,14.4383792877197,0.0,,124.0,0.099127359688282,,1.46579539775848,,,9.27392292022705,0.0,0.0,,,,6.0,0.020768828690052,,,,,-0.434852689504623,,,,-1539607552.0,,1.62865054607391,,,,,0.730296730995178,6.0,0.0,,,,1.0,,,0.0,,0.0,,1.0,0.0,,0.483642786741257,0.0,0.0,2.0,0.0,6.48384094238281,0.0,0.0,1.50699305534363,5.64385604858398,,0.0,,0.0,,0.0,361.109985351562,,,0.0,0.0,44.1150054931641,0.0,,0.0,,31.2985782623291,,0.0,51.6930084228516,,24000002048.0,0.0,,,0.0,52.8098297119141,0.999000012874603,0.0,0.0,,,0.0,49.9362373352051,1.0,,,0.0,0.0,0.0,3.0,1.0,3.0,,0.0,0.0,,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1H3,33.0,0.0,2.0,,0.0,0.333333343267441,1.0,1.0,0.0,1.0,0.594916343688965,1.0,1.0,3.92513632774353,0.0,16.3718814849854,14.9138488769531,-0.272082686424255,8.69380855560303,0.0,0.0,104.0,-0.108447074890137,9.34155368804932,1.61098504066467,0.0,4.44852209091187,6.40582704544067,0.0,0.0,0.0,2.36467933654785,6.05244159698486,3.62130188941956,0.0903846770524979,9.11740112304688,0.0541300922632217,0.288675129413605,7.99207496643066,-0.00165700307115912,7.18844079971313,0.0933028012514114,0.786957681179047,317.0,1.52401638031006,0.0,5.39546060562134,0.0,0.144337564706802,1.81097424030304,0.0,4.0,0.0,4.07628583908081,0.0,1.92012345790863,0.0,2.67729735374451,0.0,0.0,2.02689647674561,0.0,0.138888895511627,1.0,0.0,0.272249013185501,0.729749619960785,2.0,0.0,1.0,0.0,3.92513632774353,1.0,0.0,1.37753260135651,5.32192802429199,11.2944574356079,0.0,6.34039735794067,0.0,4.85109949111938,0.0,776.080017089844,0.707448959350586,3.57219219207764,0.0,0.0,34.0733184814453,0.0,0.0134987309575081,0.0,2.26736545562744,26.2200984954834,0.168842926621437,0.0,43.5361862182617,0.00449957698583603,797.0,0.0,1.37162125110626,1183.64111328125,2.0,48.9999122619629,0.5,0.0,0.0,0.754760503768921,1387.61462402344,0.0,40.5771141052246,1.0,0.464842200279236,1940.05639648438,0.0,0.0,0.0,1.0,2.0,3.0,1992.6435546875,0.783501863479614,0.0,1578.6201171875,1.22089838981628,5.0,0.111111111938953,2.0,1.0,0.0,0.0,0.0,0.0
+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%2C1H3,32.0,0.0,3.0,,0.0,0.5,2.0,1.41421353816986,2.0,1.0,0.54921168088913,1.0,0.0,8.59684944152832,0.0,16.84375,15.5791397094727,-0.318835407495499,11.1509618759155,0.0,0.0,116.0,-0.0384028926491737,10.6269588470459,3.47938084602356,0.0,3.5301513671875,7.2664361000061,0.0,0.0,0.0899223908782005,1.66026616096497,6.55422782897949,3.75308632850647,0.102309867739677,9.61647987365723,0.128707602620125,0.102062076330185,8.4313440322876,-0.000936301541514695,7.83062505722046,0.173508182168007,0.260110020637512,354.0,1.63130581378937,0.0,6.96333885192871,0.0,0.0416666679084301,2.62685322761536,0.0,3.0,0.0,4.74748420715332,0.0,2.93938231468201,0.0,3.71878933906555,0.246399641036987,0.0,2.51125693321228,0.0,0.373366594314575,1.0,0.0,0.523883938789368,0.835591912269592,2.0,0.0,1.0,0.0,2.18224716186523,1.0,0.0,2.0,5.45943164825439,14.0835390090942,0.0,8.34843254089355,0.0,6.50120544433594,0.0,1563.06994628906,0.899398744106293,4.4887170791626,0.0,0.5,40.0544090270996,0.0,0.0294627826660872,0.0,3.46676063537598,30.4227561950684,0.100940354168415,0.0,46.2907791137695,0.00850517302751541,1000.0,0.0,2.03283381462097,1584.39526367188,1.0,45.3567276000977,0.5,0.0,0.0,1.43963015079498,1869.89819335938,0.0,59.1927146911621,0.0,0.828609704971313,2677.78686523438,0.0,0.0,0.0,0.0,3.0,0.0,2576.9951171875,1.84706079959869,0.0,2571.51806640625,0.689297556877136,5.0,0.200000002980232,4.0,6.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,36.0,0.0,4.0,46.5299987792969,0.0,0.0,2.0,0.0,1.0,1.0,0.423472315073013,2.0,1.0,8.69190216064453,0.0,18.3402652740479,16.3280620574951,-0.185796201229095,15.5898456573486,0.0,0.0,112.0,-0.103609539568424,10.335259437561,3.26598644256592,0.0,4.58840990066528,7.71349859237671,1.0,0.0,0.0,2.07462286949158,6.98256731033325,4.30839014053345,0.134018659591675,9.81021308898926,0.0555555559694767,0.096225045621395,9.56938934326172,0.0234984494745731,7.67780923843384,0.0907718539237976,0.733301997184753,337.0,1.61715066432953,0.333333343267441,5.86328792572021,0.0,0.164266422390938,1.91883623600006,0.81649661064148,8.0,0.0,4.49943161010742,0.0,2.21772146224976,0.0,3.01444935798645,0.0,0.0,1.9277560710907,0.0,0.16666667163372,1.0,0.0,0.25,0.689756155014038,0.0,0.0,2.0,1.0,3.91424512863159,0.0,0.0,3.14734530448914,5.45943164825439,13.7276496887207,0.0,7.54888582229614,0.0,6.05113124847412,0.0,1059.05004882812,1.05220520496368,3.66609668731689,0.0,0.0,39.7489128112793,0.0,0.0279508493840694,0.0,2.33588099479675,28.2318420410156,0.145252838730812,0.0,43.906063079834,0.0232923738658428,993.0,0.0,1.64509081840515,1536.28918457031,1.0,48.3447151184082,0.5,0.0,0.0,0.989488005638123,1787.08056640625,0.5,43.8848533630371,1.0,0.515265464782715,2507.5107421875,0.0,0.0,0.0,1.0,2.0,0.0,2666.365234375,2.46885371208191,0.0,2432.45239257812,2.92173647880554,10.0,0.5,1.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,28.0,,3.0,29.5400009155273,,0.0,,0.0,,0.75,0.433464467525482,3.0,1.0,6.41050004959106,,16.0555553436279,13.5436058044434,-0.272866606712341,11.7720756530762,0.0,0.0,82.0,0.0924912318587303,8.68860054016113,0.0,0.0,2.43504238128662,8.22684288024902,,0.0,0.0,0.816229462623596,4.17402601242065,3.99583768844604,-0.09268007427454,6.6829719543457,0.0240562614053488,0.0,6.2009449005127,0.0607315376400948,5.77849531173706,0.0447789765894413,0.252697080373764,199.0,1.07702970504761,0.0,4.55618572235107,0.0,0.0,1.65428960323334,0.25,3.0,,3.67804598808289,0.0,2.10011291503906,,2.2061812877655,0.0,0.0,1.09092390537262,0.0,0.0680413842201233,0.0,0.0,0.135508760809898,0.687803566455841,0.0,0.0,2.0,0.0,3.30192732810974,,0.0,0.0,5.16992521286011,11.9580812454224,,6.6851634979248,,4.27240991592407,0.0,1138.0400390625,0.403632521629333,3.13706588745117,0.0,0.0,27.6216793060303,0.0,0.0,0.0,2.1685688495636,21.446569442749,0.088229551911354,0.0,26.8893165588379,0.0,569.0,,1.4793416261673,1180.94067382812,0.0,35.5335540771484,0.428571432828903,0.0,0.0,0.801738023757935,1337.33093261719,0.451168537139893,36.8369598388672,1.0,0.354189842939377,1782.46008300781,,0.0,0.0,,3.0,,2004.66821289062,5.12322807312012,,1867.35388183594,3.27953839302063,4.0,0.0,2.0,4.0,0.0,,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%2C1-2H3,31.0,0.0,3.0,,0.0,0.0,2.0,0.0,0.0,0.75,0.344547629356384,2.0,2.0,1.79389321804047,0.0,13.0050001144409,13.2925291061401,-0.163417145609856,8.43566703796387,0.0,0.176776692271233,108.0,0.133929923176765,8.29334831237793,2.55577230453491,0.530330061912537,5.82714796066284,3.76470589637756,0.0,0.0,0.425698399543762,2.44306230545044,9.2583703994751,1.59933364391327,-0.233697444200516,8.84394073486328,0.481943398714066,0.20412415266037,13.1276941299438,0.173172414302826,7.66134548187256,0.951298296451569,1.09219539165497,226.0,3.17748928070068,0.25,6.22451829910278,0.176776692271233,0.235702261328697,3.86199474334717,0.0,3.0,0.0,4.30947589874268,0.557677507400513,4.3005895614624,0.0,2.95137143135071,0.487938940525055,2.0,1.57623195648193,0.0,1.03428184986115,2.0,0.0,2.47626256942749,0.814193427562714,0.0,0.0,0.0,0.0,3.78929138183594,1.0,0.0,3.67097783088684,5.16992521286011,11.4706544876099,0.0,6.40211963653564,0.0,6.28722429275513,0.0,655.049987792969,1.73357236385345,4.51534080505371,0.0,0.0,35.3344345092773,0.0,0.176776692271233,0.0,3.02415728569031,25.0662136077881,0.511588871479034,0.0,41.242805480957,0.120663210749626,542.0,0.0,1.74781429767609,1334.72875976562,0.0,42.958797454834,0.428571432828903,0.0,0.0,1.05126416683197,1662.33947753906,0.333333343267441,43.4339790344238,2.0,0.541323840618134,2409.38549804688,0.0,0.0,0.0,2.0,2.0,0.0,2202.01806640625,1.84957933425903,0.0,1665.06970214844,2.58640933036804,6.0,2.82842707633972,1.0,1.0,0.0,0.0,1.0,0.0
+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,42.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,1.0,0.302197933197021,0.0,2.0,1.0,0.0,12.055401802063,12.8009653091431,-0.00938520021736622,4.47979211807251,0.0,0.0,108.0,-0.0841009095311165,7.70324802398682,2.03964900970459,0.0,8.76909351348877,2.93877553939819,0.0,0.0,0.137066692113876,2.61046195030212,15.9072532653809,0.900890529155731,-0.153267174959183,8.45464515686035,0.685173511505127,0.291666656732559,26.2001781463623,0.0142642995342612,8.77745246887207,2.18948459625244,2.42120456695557,166.0,9.21094512939453,0.0,7.15872097015381,0.0,0.863365292549133,16.0753898620605,0.0,0.0,0.0,5.42301988601685,0.0,26.106128692627,0.0,3.6037712097168,0.179558381438255,0.0,2.03003001213074,0.0,0.786638617515564,3.0,0.0,2.36799788475037,0.636049687862396,0.0,2.0,0.0,4.0,5.08567523956299,0.0,0.0,8.54785442352295,5.08746290206909,13.3240051269531,0.0,7.55035066604614,0.0,8.28638744354248,0.0,304.070007324219,2.70293641090393,8.60579872131348,0.0,0.0,70.9892730712891,0.0,0.324377715587616,0.0,6.59653854370117,32.6621627807617,2.69271945953369,0.0,73.9405517578125,1.02878987789154,388.0,0.0,4.82770586013794,2293.88208007812,3.0,144.78271484375,0.5,0.0,0.0,3.05369520187378,3031.349609375,0.0,118.978088378906,0.0,1.55455756187439,5338.248046875,0.0,0.0,0.0,0.0,0.0,0.0,5204.19580078125,0.0,0.0,2816.2841796875,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.38110160827637,0.0
+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%29,18.0,0.0,3.0,46.5299987792969,0.0,0.0,2.0,0.0,1.0,1.0,0.414854943752289,1.0,1.0,1.65096366405487,0.0,12.0714282989502,10.7151784896851,-0.15866807103157,6.58555555343628,0.0,0.0,66.0,-0.177628308534622,6.50290775299072,0.0,0.0,2.51532387733459,5.18559551239014,1.0,0.0,0.0,1.26007962226868,2.44182443618774,3.59183669090271,0.185659170150757,6.11259078979492,0.0240562614053488,0.0,3.46788930892944,-0.0368339642882347,4.42175436019897,0.0643754005432129,0.353553384542465,168.0,0.849579513072968,0.5,2.827956199646,0.0,0.0,0.92309421300888,0.666666686534882,3.0,0.0,2.205730676651,0.0,1.03878808021545,0.0,1.2748931646347,0.0,0.0,0.5791956782341,0.0,0.0680413842201233,0.0,0.0,0.184195280075073,0.788129925727844,0.0,0.0,0.0,0.0,3.87917613983154,0.0,0.0,0.0,4.80735492706299,8.84089851379395,0.0,4.60551023483276,0.0,3.51669716835022,0.0,302.049987792969,0.582126975059509,2.07590556144714,0.0,0.0,31.7489147186279,0.0,0.0,0.0,1.26468169689178,19.2318420410156,0.0600924119353294,0.0,29.5739707946777,0.0,316.0,0.0,0.750403881072998,776.630920410156,1.0,31.6162414550781,0.5,0.0,0.0,0.359954923391342,861.397155761719,0.0,27.5642414093018,1.0,0.132234662771225,1109.24572753906,0.0,0.0,0.0,1.0,1.0,0.0,1002.97418212891,0.646330416202545,0.0,695.629150390625,1.85053586959839,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,5.0,0.0,0.0,149.360000610352,0.0,1.0,0.0,0.0,0.0,0.666666686534882,0.127752795815468,0.0,2.0,0.0,0.0,8.0,6.56891393661499,-0.081574983894825,0.0,0.0,0.0,30.0,-0.00648657139390707,3.62589764595032,0.0,0.0,0.577350258827209,3.9375,0.0,0.0,0.0,0.81649661064148,0.333333343267441,7.19999980926514,0.0625286996364594,3.3650438785553,0.0,0.0,0.666666686534882,-0.0573898293077946,1.32136726379395,0.0,0.0,56.0,0.167705103754997,0.0,0.666666686534882,0.0,0.0,0.0838525518774986,0.0,0.0,0.0,0.666666686534882,0.0,0.154426276683807,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.659779369831085,2.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,4.0,5.68328142166138,0.0,2.59164071083069,2.0,1.84164083003998,0.200000002980232,113.059997558594,0.335410207509995,0.522910177707672,1.63299322128296,0.0,21.6954574584961,0.0,0.0,0.0,0.230205103754997,11.3642997741699,0.0,0.0,17.5062026977539,0.0,74.0,0.0,0.211977556347847,463.039764404297,0.0,9.94690418243408,0.400000005960464,0.0,2.0,0.0,444.935516357422,0.0,7.67194080352783,0.0,0.0,444.795806884766,0.0,0.0,0.0,0.0,0.0,0.0,293.127532958984,0.0,0.0,228.941986083984,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-14H3,124.0,0.0,0.0,,0.0,0.0,0.0,0.0,9.0,0.923076927661896,2.41405749320984,14.0,3.0,7.85652256011963,0.0,58.5696296691895,49.6367340087891,-1.02771043777466,33.2530250549316,0.0,0.0,344.0,-0.511655390262604,30.7581310272217,3.52173233032227,0.0,15.0467081069946,25.0956726074219,5.0,0.0,0.0,7.14507865905762,24.0956211090088,14.5880489349365,0.242509827017784,29.67991065979,0.0729258581995964,0.525238394737244,35.5588073730469,0.259362131357193,23.9019260406494,0.257648050785065,2.01844692230225,2593.0,7.03544282913208,2.57018876075745,19.3440189361572,0.0,0.201184466481209,10.2175445556641,7.85780143737793,0.0,0.0,14.743631362915,0.0,12.8930768966675,0.0,10.0000848770142,0.0,0.0,6.86442995071411,0.0,0.126311302185059,3.0,0.0,0.620830178260803,0.94813311100006,0.0,4.0,1.0,5.0,0.0,1.0,0.0,8.43344783782959,7.04439401626587,41.5266075134277,0.0,23.4467678070068,0.0,19.9492092132568,0.0,18210.1796875,3.93277454376221,14.0400400161743,0.0,4.57831048965454,79.5259628295898,0.0,0.19832518696785,0.0,10.3356018066406,78.1329498291016,0.69092470407486,0.0,120.710205078125,0.0359928272664547,20549.0,0.0,6.7848014831543,4781.43408203125,18.0,148.128128051758,0.479999989271164,0.0,0.0,4.0680136680603,5630.22021484375,8.62070846557617,161.290588378906,2.0,2.3083975315094,8122.3515625,0.0,0.0,0.0,3.0,12.0,0.0,9444.3603515625,16.1263046264648,0.0,10029.58203125,35.9142837524414,4.0,5.77380418777466,20.0,6.0,0.0,0.0,0.727928221225739,0.0
+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%2C1-2H3,23.0,1.0,2.0,,0.0,0.0,0.0,0.0,2.0,0.857142865657806,0.642045915126801,2.0,2.0,4.98904466629028,0.0,16.0555553436279,13.3804693222046,-0.395910680294037,9.0792064666748,0.0,0.0,80.0,0.0619498901069164,8.6850700378418,0.0,0.0,2.04044008255005,8.99173545837402,0.0,0.0,0.0,0.804737865924835,2.58874797821045,5.68047332763672,0.0142170591279864,6.91388463973999,0.0215165745466948,0.0,3.03473854064941,0.10186567902565,5.45201110839844,0.0215165745466948,0.235702261328697,336.0,0.430390179157257,0.142857149243355,3.80665445327759,0.0,0.0,0.451420277357101,1.06904494762421,3.0,0.0,2.85095953941345,0.0,0.458333313465118,0.0,1.79790842533112,0.0,0.0,1.27131330966949,0.0,0.0833333358168602,0.0,0.0,0.096225045621395,0.66638320684433,0.0,0.0,1.0,0.0,2.40685200691223,0.0,0.0,0.0,5.16992521286011,10.6406850814819,0.0,5.98922491073608,0.0,3.70395278930664,0.0,919.049987792969,0.231216385960579,2.08288264274597,0.0,0.142857149243355,21.4578647613525,0.0,0.0,0.0,1.1821516752243,20.3249225616455,0.0246471762657166,0.0,26.0400447845459,0.0,721.0,0.0,0.748760044574738,817.49853515625,0.0,27.7602214813232,0.461538463830948,0.0,0.0,0.382964849472046,884.193603515625,0.0769230797886848,23.9298534393311,3.0,0.19477005302906,1082.75354003906,0.0,0.0,0.0,2.0,4.0,0.0,1072.11938476562,2.83364534378052,0.0,891.766784667969,1.29867160320282,3.0,0.0,2.0,4.0,0.0,0.0,0.0,0.0
+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%29,19.0,0.0,0.0,,0.0,1.5,0.0,0.0,0.0,1.0,0.36295560002327,0.0,2.0,0.819827675819397,0.0,10.5155553817749,10.1293916702271,-0.150970920920372,4.89979791641235,0.0,0.288675129413605,72.0,0.119083762168884,6.70270872116089,0.0,0.129099443554878,1.94976723194122,4.24489784240723,0.0,1.0,0.0,1.0157356262207,3.41397762298584,2.53439998626709,-0.367018163204193,6.04317855834961,0.0853830575942993,0.0,3.68028807640076,0.246673852205276,4.41835975646973,0.0930871739983559,0.19245009124279,178.0,0.62560361623764,0.0,3.76251220703125,0.288675129413605,0.0,0.734743475914001,0.0,0.0,0.0,2.16770505905151,0.20412415266037,0.678908050060272,0.0,1.62332665920258,0.0,0.0,0.850607395172119,0.0,0.222222223877907,0.0,1.0,0.344829142093658,0.869781076908112,2.0,0.0,0.0,1.0,4.38093566894531,0.0,0.0,0.0,4.80735492706299,7.6180419921875,0.0,4.55460119247437,0.0,3.52444648742676,0.75,547.059997558594,0.436728298664093,1.93553447723389,2.50906777381897,0.0,16.1599273681641,1.0,0.0,0.0,1.18822312355042,16.4956665039062,0.0448895953595638,0.0,20.9632377624512,0.0,306.0,0.0,0.659703195095062,766.474060058594,3.0,21.6589641571045,0.5,1.0,1.0,0.368951231241226,889.276672363281,0.0,21.0708179473877,1.0,0.188490182161331,1091.3017578125,0.0,0.0,0.0,0.0,1.0,0.0,1053.43530273438,0.0,0.0,800.268310546875,0.0,0.0,0.0,3.0,1.0,1.0,0.0,0.0,0.0
+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%2C1-9H3,97.0,0.0,0.0,,0.0,0.0,0.0,0.0,7.0,1.0,1.50054204463959,9.0,2.0,13.6295986175537,0.0,41.6288070678711,37.2664909362793,-0.788875102996826,47.6883773803711,0.0,0.0,280.0,-0.119252011179924,24.9674968719482,0.0,0.0,9.6259937286377,18.5077667236328,0.0,0.0,0.174792468547821,3.81543040275574,16.4267921447754,9.10374546051025,0.304907441139221,22.7149143218994,0.498836576938629,0.0,22.7113475799561,-0.143466517329216,19.882884979248,0.919857561588287,1.08385252952576,1859.0,6.30499792098999,0.16666667163372,17.3329181671143,0.0,0.0,10.1143884658813,1.70726346969604,0.0,0.0,13.3954973220825,0.0,12.975754737854,0.0,10.2548580169678,0.174792468547821,0.0,7.71327543258667,0.0,0.562429130077362,0.0,0.0,1.15940546989441,0.903955280780792,0.0,0.0,0.0,8.0,34.8324012756348,1.0,0.0,0.0,6.70043992996216,33.7061424255371,0.0,20.9154663085938,0.0,17.816722869873,0.0,13732.099609375,2.58977150917053,14.7712125778198,0.0,2.69164729118347,59.330207824707,0.0,0.0,0.0,12.1254825592041,62.8120269775391,0.661710023880005,0.0,92.1873321533203,0.0,11085.0,0.0,8.87255191802979,4053.92041015625,18.0,109.175727844238,0.5,0.0,0.0,6.41000366210938,4873.24755859375,3.21792125701904,117.448631286621,1.0,4.71031808853149,7144.12158203125,0.0,0.0,0.0,2.0,5.0,0.0,7900.41064453125,12.9379262924194,0.0,8123.552734375,21.8418560028076,1.0,0.0,22.0,13.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,38.0,0.0,3.0,59.3199996948242,0.0,0.0,0.0,0.0,2.0,0.857142865657806,0.502260327339172,4.0,1.0,12.5511426925659,0.0,20.7270412445068,18.9493827819824,-0.24014288187027,15.3599691390991,0.0,0.144337564706802,140.0,-0.0226655192673206,12.2692050933838,2.42374706268311,0.649519026279449,5.98103332519531,8.16326522827148,0.0,1.0,0.866025388240814,2.71531772613525,7.97088813781738,4.37950420379639,0.0870278626680374,11.8348093032837,0.601240515708923,0.288675129413605,8.71452522277832,-0.17551426589489,9.63742923736572,0.560620844364166,1.13627588748932,567.0,4.26772594451904,0.0,7.50839185714722,0.144337564706802,0.622008442878723,3.899409532547,0.534522473812103,9.0,0.0,5.05591869354248,0.660683631896973,2.8157069683075,0.0,2.95549368858337,0.910683631896973,2.0,2.33349704742432,0.0,1.1217850446701,2.0,1.0,1.34208381175995,0.838621973991394,0.0,0.0,1.0,1.0,4.77054214477539,0.0,0.0,3.25297832489014,5.70043992996216,15.5228118896484,0.0,8.70123195648193,0.0,7.81001901626587,0.0,1951.0400390625,2.06621527671814,5.60309886932373,0.0,0.200000002980232,28.6833953857422,0.0,0.288675129413605,0.0,3.1741464138031,29.8266448974609,1.00335776805878,0.0,42.5973892211914,0.577350258827209,1791.0,0.0,1.51287472248077,1603.03796386719,2.0,42.3726615905762,0.461538463830948,1.0,0.0,0.737823605537415,1894.60546875,2.28942847251892,40.4799346923828,1.0,0.480643481016159,2511.3779296875,0.0,0.0,0.0,1.0,4.0,0.0,2329.46630859375,4.30509662628174,0.0,2065.29345703125,4.86576175689697,11.0,5.65685415267944,1.0,0.0,0.0,0.0,1.0,0.0
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,13.0,0.0,3.0,23.7900009155273,0.0,0.0,2.0,0.0,0.0,0.666666686534882,0.156838670372963,0.0,0.0,2.94168281555176,0.0,8.10000038146973,7.56047773361206,-0.0218074358999729,6.4474196434021,0.0,0.0,46.0,-0.0151198050007224,4.75321865081787,0.0,0.0,1.53953051567078,3.40828394889832,0.0,1.0,0.0,0.607487261295319,2.45907616615295,1.75,-0.108632676303387,3.95757436752319,0.0240562614053488,0.0,2.35705637931824,0.0678894370794296,3.25214004516602,0.0665826052427292,0.19245009124279,74.0,0.75816535949707,0.0,2.55553245544434,0.0,0.0,0.971701979637146,0.0,3.0,0.0,1.23876953125,0.0,0.813612163066864,0.0,0.652908384799957,0.0,0.0,0.19245009124279,0.0,0.0680413842201233,0.0,1.0,0.184195280075073,0.661681890487671,0.0,0.0,1.0,0.0,2.38110160827637,0.0,0.0,0.0,4.32192802429199,6.44705104827881,0.0,3.35151720046997,0.0,2.52286243438721,0.0,79.0299987792969,0.389826834201813,1.7045065164566,0.0,0.0,25.7854957580566,0.0,0.0,0.0,1.08658933639526,14.0696601867676,0.0818317085504532,0.0,20.9731349945068,0.0,112.0,0.0,0.433317959308624,588.423583984375,0.0,25.0427951812744,0.400000005960464,1.0,0.0,0.216540738940239,652.109436035156,0.0,24.8331432342529,0.0,0.0380355231463909,824.450744628906,0.0,0.0,0.0,0.0,0.0,0.0,703.993286132812,0.0,0.0,316.796356201172,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C3H2,43.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.5,0.254131346940994,0.0,2.0,1.88988161087036,0.0,11.7959184646606,13.0854215621948,-0.00357348960824311,7.7707200050354,0.0,0.0,120.0,-0.103815689682961,8.27572727203369,2.55688285827637,0.0,9.02845096588135,2.86127543449402,0.0,0.0,0.230051502585411,2.68646693229675,16.5834712982178,0.855424344539642,-0.12751305103302,9.15251350402832,0.845332324504852,0.291666656732559,27.8911323547363,0.0828616917133331,9.63646221160889,2.54049110412598,2.41360354423523,198.0,9.48432064056396,0.0,8.21460342407227,0.0,0.857122421264648,16.9049129486084,0.0,0.0,0.0,6.56834268569946,0.0,28.0790271759033,0.0,4.79024696350098,0.279751896858215,0.0,3.16466569900513,0.0,0.970098853111267,3.0,0.0,2.74808025360107,0.618587136268616,0.0,2.0,0.0,6.0,7.38313722610474,0.0,0.0,9.59415340423584,5.16992521286011,13.4745693206787,0.0,8.04552745819092,0.0,8.9014196395874,0.0,535.059997558594,2.75688409805298,9.41585636138916,0.0,0.0,64.2765197753906,0.0,0.324377715587616,0.0,7.61427307128906,32.7104225158691,2.70829272270203,0.0,74.0370788574219,1.02878987789154,448.0,0.0,5.89081382751465,2413.42651367188,4.0,139.927490234375,0.333333343267441,0.0,0.0,4.16053533554077,3243.2490234375,0.0,113.313598632812,0.0,2.56172347068787,5806.5712890625,0.0,0.0,0.0,0.0,0.0,0.0,5480.29931640625,0.0,0.0,3404.0166015625,0.0,4.0,0.0,2.0,1.0,0.0,0.0,2.38110160827637,0.0
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,22.0,2.0,3.0,,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.312437683343887,1.0,1.0,1.65096366405487,2.0,10.1730108261108,10.4138488769531,-0.164254426956177,7.05972480773926,0.0,0.0,84.0,-0.00729036005213857,7.22034692764282,0.0,0.0,2.43835973739624,3.78559994697571,0.0,0.0,0.1875,1.24401688575745,3.9429612159729,1.8512396812439,-0.105811543762684,7.00652360916138,0.280807912349701,0.0,5.56265640258789,0.178751662373543,5.68994283676147,0.280443072319031,0.16666667163372,203.0,1.4838535785675,0.0,5.03026342391968,0.0,0.0,2.09020113945007,0.0,3.0,0.0,4.19219064712524,0.0,2.26133227348328,0.0,2.84533095359802,0.096225045621395,0.0,2.11367774009705,0.0,0.355904757976532,0.0,0.0,0.584163963794708,0.865489184856415,0.0,0.0,1.0,0.0,5.77347040176392,0.0,0.0,0.0,4.90689039230347,9.48421573638916,0.0,6.03607511520386,0.0,5.46184968948364,0.0,319.049987792969,0.875813603401184,4.03639268875122,0.0,0.0,28.7499504089355,0.0,0.0,0.0,3.20356154441833,24.6759738922119,0.0916666686534882,2.0,44.8041610717773,0.0,341.0,0.0,2.00973010063171,1284.7685546875,0.0,31.5877819061279,0.5,0.0,0.0,1.21293890476227,1541.76293945312,0.0,24.2846279144287,2.0,0.850699126720428,2214.49047851562,0.0,0.0,0.0,1.0,1.0,0.0,1876.92956542969,1.31037068367004,0.0,1328.30102539062,1.62648916244507,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.113729648292065,0.0,0.0,0.0,0.0,4.0,3.5773503780365,-0.084744393825531,0.0,0.0,0.0,12.0,0.0278795715421438,1.73205077648163,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.577350258827209,0.0,,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.645112633705139,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,5.6391658782959,0.0,2.92244052886963,0.0,4.79835081100464,0.0,4.03000020980835,2.5250928401947,0.0,0.0,0.0,98.2289352416992,0.0,0.0,0.0,0.0,16.2570877075195,0.0,0.0,83.5319900512695,0.0,9.0,0.0,0.0,284.861633300781,1.0,0.0,0.5,0.0,0.0,0.0,242.417053222656,0.0,0.0,0.0,0.0,168.016525268555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,16.0,0.0,0.0,,0.0,4.0612621307373,1.0,0.0,0.0,1.0,0.360783010721207,3.0,2.0,0.0,0.0,12.0714282989502,10.5520420074463,-0.337742358446121,1.07456994056702,0.0,0.0,64.0,0.359437346458435,6.61339235305786,0.0,0.0,1.30262875556946,5.77777767181396,0.0,0.0,0.0,1.10517168045044,2.45553708076477,4.3878116607666,-0.39618182182312,5.96255350112915,0.0180421955883503,0.0,2.7310836315155,0.28693875670433,3.63973236083984,0.0365953594446182,0.0,166.0,0.485017627477646,0.0,3.40121817588806,0.0,0.0,0.697168111801147,0.0,0.0,0.0,2.16166663169861,0.0,0.655602872371674,0.0,1.70418262481689,0.0,0.0,0.670489072799683,0.0,0.0680413842201233,0.0,0.0,0.164266422390938,0.955756723880768,3.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,4.80735492706299,9.39012813568115,0.0,5.11545133590698,0.0,3.60706901550293,0.0,718.059997558594,0.533665716648102,1.68543088436127,0.0,0.0,23.5126934051514,0.0,0.0,0.0,1.23819923400879,17.6135902404785,0.0,0.0,25.9030170440674,0.0,319.0,0.0,0.682373344898224,820.031860351562,2.0,21.7315120697021,0.5,0.0,0.0,0.463609933853149,895.083557128906,0.595275402069092,25.4038944244385,0.0,0.144208952784538,1123.84509277344,0.0,0.0,0.0,0.0,4.0,0.0,1023.17156982422,0.819827675819397,0.0,886.213745117188,3.46729731559753,0.0,0.0,1.0,1.0,2.0,0.0,0.0,0.0
+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%2C1-2H3,32.0,0.0,4.0,18.4599990844727,0.0,0.0,3.0,0.0,2.0,1.0,0.43133157491684,2.0,0.0,8.69190216064453,0.0,17.3553714752197,15.4578189849854,-0.241818204522133,15.6241292953491,0.0,0.0,106.0,-0.00276222778484225,9.9520378112793,2.30940103530884,0.0,3.37696051597595,7.51300716400146,0.0,0.0,0.0,2.20383214950562,5.78261709213257,4.48753452301025,0.0342177674174309,9.26991653442383,0.0555555559694767,0.288675129413605,7.50969409942627,0.0553606562316418,6.95325899124146,0.054755475372076,0.38490018248558,376.0,2.23351287841797,0.0,5.71030807495117,0.0,0.096225045621395,3.58294439315796,0.0,8.0,0.0,4.30807209014893,0.0,4.0894718170166,0.0,2.70415639877319,0.0,0.0,2.21941924095154,0.0,0.16666667163372,1.0,0.0,0.214076176285744,0.728869140148163,0.0,0.0,2.0,1.0,3.34162521362305,0.0,0.0,1.99053585529327,5.39231729507446,13.9143295288086,0.0,7.43434476852417,0.0,6.88988399505615,0.0,949.049987792969,2.2430944442749,3.88025116920471,0.0,0.100000001490116,45.687198638916,0.0,0.420848786830902,0.0,2.91906452178955,29.1835803985596,0.326477825641632,0.0,61.3218421936035,0.105212196707726,932.0,0.0,1.80698800086975,1633.5625,1.0,45.0387916564941,0.5,0.0,0.0,0.958912312984467,1902.03674316406,0.0833333358168602,56.085033416748,0.0,0.684352219104767,2643.697265625,0.0,0.0,0.0,0.0,1.0,0.0,2704.96557617188,2.95115184783936,0.0,2513.65771484375,1.8851683139801,10.0,0.28571429848671,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1H2,46.0,0.0,0.0,12.5299997329712,0.0,0.0,6.0,0.0,1.0,0.5,0.419459044933319,0.0,2.0,0.0,0.0,11.6370506286621,13.5330152511597,-0.074646882712841,4.0,0.0,0.136082768440247,134.0,-0.100369319319725,8.77572727203369,0.908560276031494,0.157134845852852,9.5228672027588,2.68698358535767,0.0,0.0,0.275412440299988,2.89746475219727,17.3216762542725,0.79778391122818,-0.0783612951636314,9.94612407684326,1.21997487545013,0.291666656732559,29.225736618042,0.0778457894921303,10.3291788101196,3.18710446357727,2.50705695152283,228.0,9.88798713684082,0.0,8.91876316070557,0.235702261328697,0.857122421264648,17.6573753356934,0.0,0.0,0.0,7.42002296447754,0.272165536880493,29.6060199737549,0.0,5.76198387145996,0.319035589694977,0.0,4.07086277008057,0.0,1.53473019599915,3.0,0.0,3.69101715087891,0.670565843582153,0.0,0.0,0.0,6.0,12.9486093521118,0.0,0.0,10.8432235717773,5.24792766571045,13.8828172683716,0.0,8.51693153381348,0.0,9.5818338394165,0.0,619.070007324219,2.91401886940002,10.0797109603882,0.0,0.0,66.0509872436523,0.0,0.324377715587616,0.0,8.34370040893555,35.3746070861816,2.77244281768799,0.0,76.7012634277344,1.02878987789154,520.0,0.0,6.72481441497803,2440.63012695312,6.0,143.923767089844,0.333333343267441,0.0,0.0,5.05574607849121,3334.74438476562,0.0,115.977783203125,0.0,3.38407611846924,5913.23291015625,0.0,0.0,0.0,0.0,0.0,0.0,5680.6748046875,0.0,0.0,3583.46484375,0.0,2.0,0.0,4.0,1.0,0.0,0.0,2.38110160827637,0.0
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.164992839097977,3.0,0.0,1.0,0.0,7.0,5.91421365737915,-0.106648869812489,0.0,0.0,0.0,28.0,-0.0220172274857759,3.06066012382507,0.0,0.0,0.75,2.34375,0.0,0.0,0.0,1.56066012382507,1.0,6.0,0.0825010687112808,3.31066012382507,0.0,0.353553384542465,0.25,-0.0363313965499401,1.0,0.0,0.0,38.0,1.06066012382507,0.0,0.75,0.0,0.0,1.55622899532318,0.0,0.0,0.0,0.0,0.0,0.400891870260239,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.60404109954834,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,6.25521373748779,0.0,3.92310404777527,0.0,4.54182052612305,0.0,319.019989013672,2.20710682868958,1.46155202388763,0.0,0.0,15.0727415084839,0.0,0.5,0.0,1.20267558097839,8.6164779663086,0.0,0.0,10.1179227828979,0.0,46.0,1.0,0.0,346.570983886719,0.0,6.44227266311646,0.5,0.0,0.0,0.0,337.362945556641,1.5,8.85521221160889,0.0,0.0,381.983642578125,0.0,0.0,0.0,0.0,2.0,0.0,188.636016845703,2.44948983192444,0.0,102.967315673828,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,16.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.75,0.208221346139908,1.0,1.0,8.68816184997559,1.0,10.0833330154419,8.81155490875244,-0.177005678415298,2.55709981918335,0.0,0.0,52.0,0.144118443131447,5.8425350189209,0.0,0.0,1.02022004127502,5.61224508285522,0.0,0.0,0.0,0.402368932962418,1.37377345561981,3.515625,-0.0687424167990685,4.51760244369507,0.0,0.0,1.54044008255005,-0.00669821258634329,3.44858479499817,0.0,0.117851130664349,130.0,0.577858865261078,0.0,2.5710232257843,0.0,0.0,0.825392305850983,0.0,0.0,0.0,1.70877695083618,0.0,0.962945997714996,0.0,1.19206821918488,0.0,0.0,0.485702246427536,0.0,0.0,0.0,0.0,0.0,0.770615994930267,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.58496236801147,8.529953956604,0.0,5.74569129943848,0.0,4.31544828414917,0.0,709.030029296875,0.223606795072556,2.9258987903595,0.0,0.0,19.2622108459473,0.0,0.0,0.0,2.08011984825134,16.1702175140381,0.0559016987681389,0.0,21.2254848480225,0.0,206.0,0.0,1.43685436248779,784.076599121094,0.0,20.8344020843506,0.428571432828903,0.0,0.0,0.983522832393646,831.910400390625,0.0,14.5020313262939,0.0,0.418756365776062,961.127075195312,0.0,0.0,0.0,1.0,4.0,0.0,1049.89172363281,1.51917147636414,0.0,608.254516601562,0.333333343267441,0.0,0.0,4.0,7.0,0.0,0.0,0.0,0.0
+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%29,39.0,0.0,3.0,,0.0,0.333333343267441,0.0,0.0,3.0,0.833333313465118,0.602609217166901,5.0,1.0,3.34538722038269,0.0,20.3136005401611,17.7422771453857,-0.282973170280457,9.95123195648193,0.0,0.0,120.0,0.0534510537981987,11.4840421676636,1.85314404964447,0.0,4.75842714309692,9.08734703063965,0.0,0.0,0.0481125228106976,1.83119428157806,7.37516307830811,4.60117721557617,-0.342015713453293,9.79503440856934,0.0721687823534012,0.144337564706802,8.31999588012695,0.544021427631378,8.79161262512207,0.113803200423717,0.46597146987915,437.0,2.90659403800964,0.0,6.72612142562866,0.0,0.0721687823534012,3.50545406341553,0.75,3.0,0.0,4.59790468215942,0.0,2.65460801124573,0.0,2.92516112327576,0.117851130664349,1.0,1.93724417686462,0.0,0.210300281643867,1.0,0.0,0.367546856403351,0.776298820972443,2.0,0.0,1.0,0.0,5.9316611289978,0.0,0.0,1.4816472530365,5.58496236801147,15.1410646438599,0.0,8.41655445098877,0.0,6.38476419448853,0.0,2257.06005859375,1.21936345100403,5.20592308044434,0.0,0.57235711812973,27.8178520202637,0.0,0.144337564706802,0.0,3.02591371536255,28.0445728302002,0.237589150667191,0.0,39.2625007629395,0.0510310381650925,1387.0,0.0,1.62491834163666,1505.16125488281,2.0,44.0101127624512,0.454545468091965,0.0,0.0,0.915609657764435,1739.03552246094,1.41252958774567,46.190746307373,1.0,0.490573167800903,2417.63452148438,0.0,0.0,0.0,1.0,4.0,0.0,2426.97827148438,5.77135133743286,0.0,2149.87646484375,5.83828783035278,5.0,1.57347917556763,4.0,3.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,32.0,0.0,0.0,80.6999969482422,0.0,0.0,1.0,0.0,1.0,0.875,0.419388145208359,3.0,4.0,5.75488233566284,1.0,21.043478012085,17.2422771453857,-0.0960025191307068,13.1906394958496,0.0,0.0,104.0,-0.0349220894277096,11.027606010437,0.0,0.0,2.55430054664612,11.5362663269043,0.0,0.0,0.0,1.24198162555695,4.82684516906738,7.18367338180542,-0.184261217713356,9.01656055450439,0.0360843911767006,0.0,5.99905204772949,0.00995975360274315,6.73872137069702,0.0730204954743385,0.212690398097038,489.0,1.61959934234619,0.25,5.82631206512451,0.0,0.0,2.58987092971802,0.400000005960464,0.0,0.0,3.69288873672485,0.0,2.71071481704712,0.0,2.64937853813171,0.0,0.0,1.58150470256805,0.0,0.0555555559694767,0.0,0.0,0.182469829916954,0.824467360973358,1.0,2.0,1.0,1.0,6.38240623474121,0.0,0.0,0.0,5.52356195449829,15.6354246139526,0.0,9.55563259124756,0.0,7.57154893875122,0.0,1895.06005859375,0.999350070953369,5.01460123062134,0.0,0.0,39.5239028930664,0.0,0.0,0.0,3.84466648101807,30.0072345733643,0.0581814795732498,0.0,38.4522018432617,0.0,1350.0,0.0,2.14187836647034,1591.19213867188,2.0,39.2750930786133,0.466666668653488,0.0,0.0,1.45473980903625,1750.13720703125,0.408528983592987,45.6403388977051,1.0,0.847343504428864,2210.35717773438,0.0,0.0,0.0,2.0,5.0,0.0,2331.06860351562,4.23978900909424,0.0,2223.56665039062,3.93523001670837,4.0,0.0,5.0,6.0,0.0,0.0,0.0,0.0
+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%2C2-4H3,33.0,0.0,2.0,63.9700012207031,0.0,0.0,0.0,0.0,3.0,1.0,0.485722661018372,3.0,0.0,10.4750785827637,0.0,20.3136005401611,17.5791397094727,-0.362083852291107,12.3311290740967,0.0,0.0,118.0,0.186341911554337,11.3971967697144,1.86965000629425,0.0,3.5387556552887,9.62975788116455,0.0,1.0,0.0,2.33649563789368,4.65104818344116,6.68244552612305,-0.0424199961125851,10.6070957183838,0.111111111938953,0.288675129413605,5.66813182830811,-0.119259305298328,7.52967262268066,0.0932705029845238,0.516346037387848,519.0,1.88816690444946,0.0,5.7846508026123,0.0,0.144337564706802,2.16108584403992,1.10520946979523,4.0,0.0,4.62201595306396,0.0,2.16405510902405,0.0,2.99884748458862,0.0,1.0,2.08542537689209,0.0,0.16666667163372,1.0,0.0,0.218443363904953,0.634081661701202,0.0,0.0,1.0,0.0,2.10257887840271,0.0,1.0,1.11104762554169,5.58496236801147,15.0770893096924,1.0,8.88961791992188,0.0,7.49029874801636,0.0,2049.05004882812,1.65282416343689,4.49201726913452,0.0,0.965489387512207,33.2256278991699,0.0,0.25,0.0,3.08753371238708,33.9975662231445,0.277777791023254,0.0,41.987621307373,0.0833333358168602,1515.0,0.0,2.13424253463745,1590.98645019531,2.0,42.4368362426758,0.5,1.0,0.0,1.12639367580414,1787.86242675781,1.13389337062836,40.8866729736328,0.0,0.688834369182587,2380.26635742188,0.0,0.0,1.0,1.0,4.0,0.0,2302.57055664062,6.1673264503479,0.0,2025.26916503906,2.88597559928894,5.0,2.1065616607666,6.0,5.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,36.0,0.0,3.0,,1.0,0.0,1.0,0.0,4.0,0.833333313465118,0.690035998821259,3.0,3.0,2.67153358459473,0.0,18.3402652740479,16.3280620574951,-0.507993102073669,8.54165935516357,0.0,0.0,112.0,0.295601844787598,10.3979959487915,0.0,0.0,4.31266307830811,7.71349859237671,0.0,0.0,0.0,2.05425262451172,7.00342512130737,4.30839014053345,-0.150184988975525,9.54901599884033,0.0368140190839767,0.176776692271233,8.79353618621826,0.0664825364947319,7.71520471572876,0.0788334086537361,0.393802672624588,385.0,2.48740100860596,0.0,6.36672449111938,0.0,0.0,3.54669260978699,0.759835660457611,3.0,0.0,4.37340593338013,0.0,3.33801746368408,0.0,3.2591712474823,0.0,0.0,2.07237887382507,0.0,0.113402299582958,0.0,0.0,0.335741549730301,0.853837668895721,0.0,0.0,2.0,0.0,7.13593721389771,0.0,0.0,0.0,5.45943164825439,14.8877849578857,0.0,9.64937591552734,0.0,7.67352199554443,0.0,1059.07995605469,1.42041003704071,5.73694658279419,0.0,1.85314404964447,45.3632659912109,0.0,0.111803397536278,0.0,4.12018251419067,40.1349906921387,0.147585853934288,0.0,55.0638046264648,0.0,1075.0,0.0,1.95054578781128,1349.99365234375,0.0,61.4093551635742,0.454545468091965,0.0,0.0,1.23035418987274,1568.03271484375,0.355689316987991,52.1640510559082,1.0,0.727717161178589,2202.57666015625,0.0,0.0,0.0,1.0,5.0,0.0,2285.8232421875,3.3372859954834,0.0,1905.16931152344,3.42695283889771,6.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0
+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%2C1-2H3,35.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,1.0,0.81884217262268,2.0,3.0,5.89623022079468,0.0,19.7530860900879,3.41421365737915,-0.504295825958252,15.9666213989258,0.0,0.0,128.0,0.0549070164561272,1.91421353816986,0.0,0.0,0.0,9.27392292022705,0.0,0.0,0.0,0.0,0.0,5.48960304260254,0.113902553915977,1.0,0.0,0.0,0.0,-0.0925586894154549,0.5,0.0,0.0,649.0,0.0,0.0,0.0,0.0,0.0,0.0,0.854574024677277,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.948027074337006,1.0,3.0,0.0,0.0,6.3105092048645,0.0,0.0,0.0,5.64385604858398,3.26778674125671,0.0,1.38389337062836,0.0,0.566946685314178,0.0,1336.06994628906,0.0,0.321428567171097,0.0,1.18558597564697,36.9450874328613,0.0,0.0,0.0,0.0,32.2729339599609,0.0,0.0,47.5447273254395,0.0,1795.0,0.0,0.0,120.742179870605,1.0,44.9360733032227,0.5,0.0,0.0,0.0,95.7451095581055,0.200000002980232,39.0352897644043,1.0,0.0,58.8698501586914,0.0,0.0,2.0,1.0,3.0,0.0,23.4958324432373,2.34933185577393,0.0,0.0,2.53746485710144,10.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,33.0,0.0,4.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.172241374850273,3.0,0.0,10.9025850296021,1.0,14.9173555374146,14.1125192642212,-0.105069108307362,15.4046936035156,0.0,0.0,106.0,-0.0434490218758583,9.66470336914062,0.0,0.0,3.38791513442993,6.40582704544067,0.0,0.0,0.0,1.31061720848083,4.69767761230469,3.12244892120361,0.114865086972713,8.77334213256836,0.0897882133722305,0.0,7.47892236709595,-0.0619923993945122,7.42314958572388,0.196149662137032,0.482896149158478,276.0,2.30971956253052,0.0,5.94272804260254,0.0,0.0,2.67976403236389,0.0,8.0,0.0,5.35469436645508,0.0,3.764084815979,0.0,3.85489821434021,0.0,0.0,2.88574624061584,0.333333343267441,0.212027594447136,0.0,0.0,0.374451249837875,0.820053517818451,0.0,0.0,0.0,0.0,4.25141477584839,2.0,0.0,0.0,5.32192802429199,13.0224313735962,0.0,7.78111124038696,0.0,6.54452657699585,0.0,1384.03002929688,1.00248289108276,4.99063062667847,0.0,0.0,26.847728729248,0.0,0.0,0.0,3.50111675262451,26.3366813659668,0.319504827260971,0.0,38.8424377441406,0.0,744.0,0.0,2.78763628005981,1767.25537109375,1.0,42.9835205078125,0.5,0.0,0.0,1.88708662986755,2106.3349609375,1.14471423625946,35.0064659118652,0.0,1.23440515995026,3012.64428710938,0.0,0.0,0.0,0.0,2.0,0.0,3159.61279296875,4.52629566192627,0.0,2657.23706054688,3.70326042175293,12.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0
+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%2C1-5H3,60.0,0.0,10.0,,0.0,0.125,0.0,0.0,2.0,0.857142865657806,0.49361190199852,5.0,1.0,10.734148979187,0.0,26.0740737915039,23.5348052978516,-0.286703169345856,33.7646026611328,0.0,0.0,174.0,0.0766535773873329,15.9770956039429,0.0,0.0,5.43442344665527,11.8231449127197,0.0,0.0,0.0,2.02921557426453,9.21645927429199,5.55555534362793,-0.0742662027478218,14.0339326858521,0.0841758325695992,0.0,15.0096607208252,0.14710733294487,12.0767431259155,0.174879387021065,0.659648358821869,698.0,2.23819994926453,0.0,10.6349401473999,0.0,0.0,3.29401206970215,0.534522473812103,8.0,0.0,9.35653400421143,0.0,4.55084323883057,0.0,6.97695541381836,0.0,0.0,5.64126348495483,0.0,0.239805370569229,0.0,0.0,0.583110213279724,0.703407526016235,2.0,0.0,6.0,1.0,21.5527992248535,0.0,0.0,0.0,6.04439401626587,20.0422172546387,0.0,11.686375617981,0.0,8.31336688995361,0.0,3568.05004882812,0.98686808347702,6.05711126327515,0.0,0.142857149243355,36.043384552002,0.0,0.0,0.0,4.57508230209351,38.3251991271973,0.221201434731483,0.0,55.0962257385254,0.0,2882.0,0.0,3.44843506813049,2615.98291015625,1.0,64.3180313110352,0.461538463830948,0.0,0.0,2.15418767929077,3158.73413085938,1.07377099990845,67.7602233886719,1.0,1.47931492328644,4672.23779296875,0.0,0.0,0.0,1.0,8.0,0.0,5420.6611328125,8.65117359161377,0.0,5398.64599609375,10.6930046081543,12.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,23.0,0.0,3.0,94.8899993896484,1.0,0.0,0.0,0.0,3.0,0.800000011920929,0.433395177125931,4.0,0.0,1.65096366405487,1.0,14.0625,12.1817979812622,-0.390625298023224,5.85380077362061,0.0,0.0,76.0,0.355043709278107,7.54215383529663,0.0,0.0,3.1469931602478,6.07438039779663,0.0,0.0,0.0,1.53326976299286,4.06688451766968,3.76923084259033,-0.244541853666306,6.54658079147339,0.0240562614053488,0.176776692271233,3.82047152519226,0.0252142790704966,5.4685206413269,0.0633399710059166,0.117851130664349,216.0,2.65207195281982,0.0,3.59786796569824,0.0,0.0,2.82376384735107,0.0,3.0,0.0,2.32143664360046,0.0,2.13525128364563,0.0,1.56483840942383,0.0,0.0,0.918375849723816,0.0,0.0680413842201233,0.0,0.0,0.164266422390938,0.878511011600494,0.0,0.0,1.0,0.0,1.65096366405487,0.0,0.0,0.0,5.0,12.2479257583618,0.0,8.38210678100586,0.0,7.03209018707275,0.0,721.059997558594,1.30202662944794,5.3755087852478,0.0,1.5,36.2293281555176,0.0,0.111803397536278,0.0,2.69900560379028,33.5265502929688,0.102062076330185,0.0,40.7328796386719,0.0,457.0,0.0,1.41643667221069,999.094360351562,0.0,38.8331260681152,0.444444447755814,0.0,0.0,0.955671787261963,1106.96276855469,0.949914276599884,28.1595859527588,0.0,0.682068347930908,1447.74206542969,0.0,0.0,0.0,0.0,1.0,0.0,1386.08984375,2.89319920539856,0.0,1044.61938476562,3.31403422355652,5.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,4.0,0.0,1.0,30.2099990844727,0.0,0.0,0.0,0.0,0.0,1.0,0.315179973840714,0.0,0.0,3.30192732810974,0.0,5.14285707473755,5.11288404464722,-0.123790875077248,2.82842707633972,0.0,0.0,30.0,-0.113162949681282,3.4318516254425,0.0,0.0,0.492799282073975,2.34375,0.0,0.0,0.039283711463213,0.20412415266037,0.594861328601837,1.1851851940155,0.13036136329174,2.55873084068298,0.0226804614067078,0.0,0.20412415266037,-0.0509975180029869,2.05209517478943,0.00925925932824612,0.0,44.0,0.106345199048519,0.0,1.41861128807068,0.0,0.0,0.100116394460201,0.333333343267441,3.0,0.0,0.492799282073975,0.0,0.0185185186564922,0.0,0.20412415266037,0.144337564706802,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.102062076330185,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,3.62589764595032,0.0,1.91954565048218,0.0,1.13327074050903,0.0,79.0199966430664,0.0680413842201233,0.659336924552917,0.0,0.0,8.54893779754639,0.0,0.0,0.0,0.358319312334061,7.99627590179443,0.0,0.0,9.32836818695068,0.0,43.0,0.0,0.084078885614872,216.849029541016,0.0,5.10656118392944,0.5,0.0,0.0,0.0185185186564922,229.107192993164,0.0,2.66418385505676,1.0,0.0,260.798461914062,0.0,0.0,0.0,1.0,1.0,0.0,100.654312133789,0.0,0.0,39.8707580566406,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0
+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,45.0,0.0,0.0,,0.0,0.0,7.0,0.0,1.0,0.5,0.476218432188034,0.0,2.0,0.0,0.0,11.7959184646606,13.2485589981079,-0.0604964196681976,0.0,0.0,0.136082768440247,122.0,-0.0944367721676826,8.20324802398682,0.0,0.157134845852852,9.21731758117676,2.72000002861023,0.0,0.0,0.182427614927292,2.81774926185608,16.6110553741455,0.83044981956482,-0.0868241041898727,9.24182987213135,1.07180058956146,0.291666656732559,28.1779117584229,-0.169190511107445,9.46549034118652,2.98768639564514,2.49078512191772,197.0,9.6491298675537,0.0,7.89039039611816,0.235702261328697,0.857122421264648,17.0198230743408,0.0,0.0,0.0,6.4073224067688,0.272165536880493,28.459321975708,0.0,4.55419635772705,0.226050779223442,0.0,2.80892705917358,0.0,1.37237286567688,3.0,0.0,3.53014969825745,0.524101436138153,0.0,0.0,0.0,4.0,10.3828754425049,0.0,0.0,10.324803352356,5.16992521286011,13.7322540283203,0.0,8.02175521850586,0.0,8.96680164337158,0.0,370.079986572266,2.86007118225098,9.29954814910889,0.0,0.0,72.7637405395508,0.0,0.324377715587616,0.0,7.39456701278687,35.3263473510742,2.7668342590332,0.0,76.604736328125,1.02878987789154,450.0,0.0,5.76122808456421,2325.69873046875,5.0,151.378875732422,0.333333343267441,0.0,0.0,3.93559432029724,3141.54858398438,0.0,126.906349182129,0.0,2.25379371643066,5466.4765625,0.0,0.0,0.0,0.0,0.0,0.0,5422.49462890625,0.0,0.0,3179.0166015625,0.0,2.0,0.0,4.0,0.0,0.0,0.0,2.38110160827637,0.0
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,11.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.124263778328896,3.0,2.0,1.5,0.0,8.10000038146973,7.77602100372314,-0.0354303121566772,4.1601676940918,0.0,0.0,50.0,-0.0288949124515057,4.49480056762695,2.0800838470459,0.0,1.60760700702667,2.55999994277954,0.0,0.0,0.0,1.78445708751678,3.65504050254822,2.28571438789368,0.0151210743933916,5.01850748062134,0.0360843911767006,0.25,3.25038290023804,-0.0129277408123016,2.60683298110962,0.122984565794468,0.0,70.0,1.14101088047028,0.0,2.82353281974792,0.0,0.0,2.11472511291504,0.0,0.0,0.0,1.02022004127502,0.0,1.65225005149841,0.0,0.888071179389954,0.0,1.0,0.0,0.0,0.0589255653321743,1.0,0.0,0.235702261328697,0.639502584934235,0.0,1.0,1.0,0.0,0.5,0.0,0.0,1.0,4.32192802429199,6.8998122215271,0.0,3.69568800926208,0.0,3.97477006912231,0.0,486.010009765625,1.49456429481506,1.81756365299225,0.0,0.0,10.7744693756104,0.0,0.25,0.0,1.66589295864105,10.3320922851562,0.0,0.0,15.6641836166382,0.0,109.0,0.0,0.580510377883911,578.768005371094,0.0,11.6641836166382,0.25,0.0,0.0,0.415213376283646,642.936950683594,0.94494080543518,10.3283681869507,0.0,0.0,873.716613769531,0.0,0.0,0.0,1.0,3.0,0.0,624.490844726562,3.57165241241455,0.0,376.789611816406,2.40187382698059,2.0,2.0800838470459,2.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,9.0,0.0,2.0,35.25,0.0,0.0,0.0,0.0,1.0,1.0,0.165842816233635,1.0,0.0,3.30192732810974,0.0,7.11111116409302,6.69023466110229,-0.0894230082631111,5.65685415267944,0.0,0.0,40.0,0.00474289432168007,4.3256983757019,0.0,0.0,0.901047587394714,3.23966932296753,0.0,0.0,0.0,0.492799282073975,0.937443673610687,2.0,0.000949233944993466,3.53414583206177,0.0277777779847383,0.0,1.06903564929962,-0.0266120228916407,2.7127788066864,0.027377737686038,0.0,77.0,0.257719904184341,0.0,1.73736357688904,0.0,0.0,0.228162154555321,0.0,4.0,0.0,1.37377345561981,0.0,0.194155588746071,0.0,0.686886727809906,0.0,0.0,0.117851130664349,0.0,0.0833333358168602,0.0,0.0,0.142258897423744,0.796020925045013,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,4.16992521286011,5.29499959945679,0.0,2.72241473197937,0.0,1.77315974235535,0.0,252.020004272461,0.164266422390938,1.11580193042755,0.0,0.0,10.1344566345215,1.0,0.0,0.0,0.603910386562347,9.8303689956665,0.0,0.0,11.9965543746948,0.0,90.0,0.0,0.368831038475037,398.635314941406,0.0,9.99655437469482,0.5,0.0,0.0,0.133322894573212,424.212524414062,0.0,4.49827718734741,0.0,0.0226804614067078,507.394927978516,0.0,0.0,0.0,0.0,0.0,0.0,383.210327148438,1.15470051765442,0.0,151.576354980469,0.63245552778244,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,18.0,0.0,0.0,128.529998779297,1.0,0.0,0.0,0.0,2.0,0.833333313465118,0.619730472564697,3.0,1.0,2.94168281555176,2.0,16.0,12.4413108825684,-0.526826977729797,1.59054148197174,0.0,0.0,66.0,0.434124976396561,7.57582759857178,0.0,0.0,2.32490611076355,9.0740737915039,1.0,0.0,0.0,1.215451836586,2.19573354721069,7.86419773101807,-0.296094715595245,5.98407554626465,0.0,0.176776692271233,1.00084137916565,0.043993778526783,4.6312837600708,0.0,0.0,260.0,1.0506591796875,0.111111111938953,2.20580697059631,0.0,0.0,1.03830122947693,0.942809045314789,0.0,0.0,1.25796437263489,0.0,0.658185184001923,0.0,0.801126778125763,0.0,0.0,0.507341325283051,0.0,0.0,0.0,0.0,0.0,0.745686650276184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,11.568244934082,0.0,7.30654335021973,0.0,5.81087112426758,0.0,849.080017089844,0.527374505996704,4.6453914642334,0.0,0.5,37.3637847900391,0.0,0.05592967197299,0.0,3.03185987472534,34.5287055969238,0.0,0.0,38.7902221679688,0.0,572.0,0.0,2.16668128967285,846.255432128906,0.0,33.8709602355957,0.454545468091965,0.0,0.0,1.51986491680145,864.719360351562,0.382096260786057,26.2208728790283,1.0,0.960879385471344,946.649291992188,0.0,0.0,0.0,1.0,3.0,0.0,897.845947265625,2.21705102920532,0.0,728.679748535156,0.550321221351624,0.0,0.0,1.0,4.0,1.0,0.0,0.0,0.0
+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%29,83.0,0.0,8.0,135.220001220703,0.0,0.0,0.0,0.0,0.0,1.0,0.655428171157837,4.0,2.0,0.0,0.0,41.1694107055664,36.053466796875,-0.405217409133911,47.9925193786621,0.0,0.0,264.0,0.0900684148073196,23.7607192993164,0.0,0.0,9.18268394470215,18.5562133789062,2.0,0.0,0.0,5.20675182342529,12.594898223877,11.2753019332886,0.00338905141688883,22.8451671600342,0.143186122179031,0.577350258827209,16.6603031158447,0.018142132088542,17.6946544647217,0.170461356639862,1.36602544784546,1794.0,3.86987400054932,1.77920365333557,14.1782999038696,0.0,0.288675129413605,4.62934112548828,0.0,16.0,0.0,11.7683525085449,0.0,5.17037343978882,0.0,7.80030679702759,0.0,0.0,6.47599363327026,0.300000011920929,0.416666656732559,0.0,0.0,0.489859610795975,0.910286664962769,0.0,4.0,6.0,0.0,9.47722816467285,3.0,0.0,0.0,6.64385604858398,29.5560646057129,0.0,17.9908847808838,0.0,13.9675970077515,0.0,6959.10986328125,2.14458537101746,9.73105144500732,0.0,0.0,67.9822845458984,0.0,0.0646305605769157,0.0,6.65281009674072,74.1736373901367,0.376815944910049,0.0,92.9803619384766,0.0215435195714235,11070.0,0.0,4.62295722961426,4259.51806640625,1.0,95.3260955810547,0.5,0.0,0.0,2.68895220756531,4974.62109375,0.622772395610809,93.827537536621,0.0,1.8893837928772,7014.72900390625,2.0,0.0,0.0,4.0,6.0,0.0,7452.73193359375,11.5299348831177,0.0,7174.6376953125,5.55773210525513,24.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0
+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%29,10.0,0.0,0.0,110.430000305176,1.0,0.0,0.0,0.0,0.0,1.0,0.424832373857498,1.0,1.0,1.0,0.0,11.0,9.06891441345215,-0.145805135369301,2.14913988113403,0.0,0.0,48.0,-0.0699492841959,4.82718563079834,0.0,0.0,1.95710682868958,4.13265323638916,2.0,0.0,0.0,2.12969565391541,1.2663459777832,6.40000009536743,0.0819326117634773,5.32063627243042,0.0,0.353553384542465,1.49401688575745,-0.0518928803503513,2.48775053024292,0.0,0.235702261328697,96.0,0.600189387798309,1.44224953651428,0.99401694536209,0.0,0.0,0.415953755378723,0.0,0.0,0.0,0.849679350852966,0.0,0.436566859483719,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.789213120937347,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.45943164825439,6.45099401473999,0.0,3.6778712272644,0.0,3.14623141288757,0.0,374.059997558594,0.78572165966034,1.44459998607635,0.0,0.0,20.1082782745361,1.0,0.0866458714008331,0.0,0.691696107387543,18.8585510253906,0.0215165745466948,0.0,19.4526996612549,0.0,172.0,0.0,0.470166146755219,320.873901367188,1.0,14.1803245544434,0.5,0.0,0.0,0.153764322400093,334.27685546875,0.0,11.9146118164062,1.0,0.0,390.214263916016,0.0,0.0,0.0,2.0,1.0,0.0,296.321807861328,0.81649661064148,0.0,202.070739746094,0.447213590145111,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0
+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,52.0,0.0,0.0,,0.0,0.0,6.0,0.0,1.0,0.5,0.448498070240021,0.0,0.0,0.0,0.0,10.6875,13.3259086608887,-0.0744523406028748,0.0,0.0,0.136082768440247,146.0,-0.0909023880958557,8.7538890838623,0.0,0.157134845852852,10.9981689453125,2.16659736633301,0.0,0.0,0.299524575471878,3.24059462547302,21.5813236236572,0.556454539299011,-0.083433449268341,10.4098844528198,1.60615527629852,0.363835453987122,39.3119506835938,0.00487554026767612,11.3044548034668,4.93665933609009,2.95951294898987,218.0,12.5450944900513,0.0,10.4902906417847,0.235702261328697,1.05193185806274,24.64528465271,0.0,0.0,0.0,9.641770362854,0.272165536880493,45.2098960876465,0.0,8.33706760406494,0.332731068134308,0.0,6.49593925476074,0.0,1.81926953792572,4.0,0.0,5.06830549240112,,0.0,0.0,0.0,8.0,15.1073951721191,0.0,0.0,14.2231502532959,5.24792766571045,13.8304109573364,0.0,8.82083415985107,0.0,10.5929927825928,0.0,682.070007324219,3.49854326248169,11.8798761367798,0.0,0.0,66.0509872436523,0.0,0.431528240442276,0.0,10.7377500534058,36.3746070861816,3.65404272079468,0.0,83.6529998779297,1.40789258480072,487.0,0.0,9.60616397857666,2594.73486328125,8.0,157.730728149414,0.333333343267441,0.0,0.0,8.11858654022217,3702.02880859375,0.0,121.165084838867,0.0,6.17511653900146,7049.88916015625,0.0,0.0,0.0,0.0,0.0,0.0,6667.2470703125,0.0,0.0,3439.91674804688,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.24264049530029,0.0
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,15.0,1.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.139180034399033,0.0,0.0,6.28816270828247,0.0,7.63888883590698,7.68179845809937,-0.0531811341643333,8.30252838134766,0.0,0.0,56.0,-0.05316162109375,5.37700986862183,0.0,0.0,1.44017744064331,3.1640625,1.0,0.0,0.0,0.538451671600342,2.34362530708313,1.451247215271,0.0537345707416534,4.61657905578613,0.0455728359520435,0.0,3.03280854225159,-0.0138701153919101,3.93315386772156,0.0585863515734673,0.164266422390938,99.0,0.427669137716293,0.0,3.25998306274414,0.0,0.0,0.560443699359894,0.0,6.0,0.0,2.51337766647339,0.0,0.575951874256134,0.0,1.37143313884735,0.0,0.0,0.810480415821075,0.0,0.151374712586403,0.0,0.0,0.27130451798439,0.828343331813812,0.0,0.0,1.0,0.0,2.38110160827637,0.0,0.0,0.0,4.45943164825439,5.85852861404419,0.0,3.40477132797241,0.0,2.35225987434387,0.0,251.020004272461,0.203784748911858,1.6114194393158,0.0,0.0,12.1344566345215,0.0,0.0,0.0,1.08810913562775,12.6644620895386,0.0330676548182964,2.0,17.1627388000488,0.0,140.0,0.0,0.688445866107941,590.447570800781,0.0,16.7162055969238,0.400000005960464,0.0,0.0,0.288767278194427,676.504638671875,0.0,10.1624612808228,1.0,0.136331960558891,898.187866210938,0.0,0.0,0.0,0.0,0.0,0.0,784.773254394531,0.0,0.0,408.595733642578,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-5H3,36.0,0.0,3.0,,0.0,0.0,0.0,0.0,2.0,0.857142865657806,0.504750072956085,5.0,1.0,9.3908166885376,1.0,22.2908096313477,19.1564903259277,-0.359530836343765,8.84151935577393,0.0,0.0,128.0,0.168061748147011,12.3585033416748,1.70902669429779,0.0,3.76538276672363,10.518627166748,0.0,0.0,0.0360843911767006,2.35205149650574,5.82337999343872,6.84297513961792,-0.08365797996521,11.2638339996338,0.135100573301315,0.25,8.36481475830078,0.001594407716766,8.24679946899414,0.190714806318283,0.302749425172806,551.0,1.98592889308929,0.0,6.59945154190063,0.0,0.0,2.76845836639404,0.63245552778244,3.0,0.0,5.44810819625854,0.0,3.27676630020142,0.0,3.42977714538574,0.0833333358168602,0.0,2.35743975639343,0.5,0.341746121644974,1.0,0.0,0.58547580242157,0.907467007637024,0.0,0.0,1.0,1.0,3.14734530448914,2.0,0.0,1.43721640110016,5.70043992996216,17.5257148742676,0.0,10.2846794128418,0.0,8.59356117248535,0.0,2831.06005859375,1.64336168766022,5.25954675674438,0.0,0.333333343267441,35.1711349487305,0.0,0.144337564706802,0.0,3.76683783531189,33.5521278381348,0.0785050094127655,0.0,48.5775451660156,0.0,1838.0,0.0,2.75987672805786,1804.31591796875,0.0,48.7147789001465,0.461538463830948,0.0,0.0,1.45630633831024,2036.77319335938,1.21443164348602,44.4380416870117,0.0,0.880886435508728,2716.19311523438,0.0,0.0,0.0,1.0,6.0,0.0,2633.35693359375,8.29400444030762,0.0,2486.84521484375,3.66860318183899,5.0,1.25394332408905,5.0,7.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,29.0,0.0,4.0,46.1500015258789,0.0,0.0,0.0,0.0,5.0,1.0,0.837394177913666,2.0,0.0,14.9108333587646,0.0,20.3136005401611,17.0373229980469,-0.519023835659027,11.9529457092285,0.0,0.0,110.0,-0.0902837142348289,11.846866607666,0.0,0.0,1.79911375045776,12.3688888549805,0.0,0.0,0.0294627826660872,0.666666686534882,2.95090103149414,7.42439746856689,0.398305952548981,9.20195770263672,0.0548540242016315,0.0,3.88759779930115,-0.283496201038361,7.28209543228149,0.0733043998479843,0.16666667163372,644.0,0.736499011516571,0.0,5.86873388290405,0.0,0.0,1.02304577827454,0.0,2.0,0.0,4.37867212295532,0.0,1.18211340904236,0.0,3.17443227767944,0.117851130664349,0.0,2.29109382629395,0.0,0.222222223877907,0.0,0.0,0.312285453081131,0.788705110549927,0.0,0.0,2.0,0.0,3.30192732810974,0.0,0.0,0.0,5.58496236801147,14.9741163253784,0.0,8.99367046356201,0.0,5.85506391525269,0.0,2473.05004882812,0.321975260972977,3.85796165466309,0.0,1.78301441669464,27.8723449707031,0.0,0.0,0.0,2.53094530105591,28.3209190368652,0.0555555559694767,0.0,34.0953903198242,0.0,1767.0,0.0,1.64000129699707,1229.59497070312,0.0,32.8735809326172,0.5,0.0,0.0,0.97466778755188,1352.02099609375,0.0625,30.9851036071777,0.0,0.5744309425354,1695.08544921875,0.0,0.0,0.0,0.0,8.0,0.0,1634.99267578125,3.93795084953308,0.0,1428.64172363281,1.04504311084747,4.0,0.0,4.0,11.0,0.0,,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%2C2-6H3,31.0,0.0,0.0,43.3699989318848,0.0,0.0,0.0,0.0,1.0,1.0,0.401483088731766,5.0,5.0,1.44224953651428,0.0,18.3402652740479,16.6543369293213,-0.188872843980789,9.47784423828125,0.0,0.16666667163372,116.0,0.0511606745421886,10.1956129074097,0.822267234325409,0.512891709804535,4.51125478744507,6.85714292526245,0.0,0.0,0.458260327577591,2.4996120929718,6.90394163131714,3.75308632850647,-0.138853892683983,10.0808916091919,0.636521816253662,0.16666667163372,8.90266704559326,0.122402802109718,7.43176794052124,0.700114965438843,0.55313503742218,413.0,2.7825973033905,0.16666667163372,6.13484001159668,0.16666667163372,0.136082768440247,3.17688488960266,0.70710676908493,0.0,0.0,4.42717266082764,0.547409534454346,3.44731330871582,0.0,2.44903612136841,0.574761152267456,1.0,1.5067173242569,0.0,1.19974839687347,1.0,0.0,1.58842551708221,0.923892080783844,0.0,2.0,3.0,2.0,9.35554885864258,0.0,0.0,2.8096649646759,5.45943164825439,14.232816696167,0.0,7.88996887207031,0.0,7.2760329246521,0.0,1939.03002929688,1.81525766849518,4.78406667709351,0.0,0.0,24.3234062194824,0.0,0.16666667163372,0.0,3.14935350418091,24.3283672332764,0.311660498380661,0.0,34.7670211791992,0.096225045621395,1112.0,0.0,2.0194628238678,1442.08056640625,3.0,34.6530113220215,0.5,0.0,0.0,0.970782160758972,1700.81274414062,2.43123912811279,35.4274826049805,2.0,0.482651710510254,2239.48461914062,0.0,1.0,0.0,2.0,5.0,0.0,2048.52514648438,4.64490032196045,0.0,1889.79028320312,10.9791650772095,3.0,1.94416129589081,3.0,2.0,0.0,0.0,0.0,0.0
+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%29,33.0,0.0,0.0,,0.0,0.142857149243355,6.0,1.26491105556488,0.0,0.833333313465118,0.807415962219238,0.0,0.0,4.58965730667114,0.0,20.0454540252686,16.9662551879883,-0.551313102245331,4.25379085540771,0.0,0.0,108.0,-0.0600395575165749,10.107720375061,3.08616375923157,0.0,4.30562496185303,8.203125,2.0,0.0,0.0,3.30108642578125,6.83442640304565,5.86419773101807,0.464929014444351,10.197247505188,0.0500000007450581,0.577350258827209,8.95526027679443,-0.301689743995667,6.37867116928101,0.0577350258827209,0.82495790719986,368.0,3.22429609298706,0.090909093618393,5.32336950302124,0.0,0.235702261328697,4.90218544006348,0.0,0.0,0.0,4.01865530014038,0.0,5.57879543304443,0.0,1.89236259460449,0.0,0.0,1.57543420791626,0.333333343267441,0.0833333358168602,2.0,0.0,0.096225045621395,0.763940751552582,0.0,2.0,0.0,0.0,0.200000002980232,2.0,0.0,1.63299322128296,5.45943164825439,15.6244707107544,0.0,8.30953311920166,0.0,9.16946220397949,0.0,834.119995117188,4.0584545135498,4.21295833587646,0.0,0.0,71.2654113769531,0.0,0.841697573661804,0.0,3.29059624671936,36.0364608764648,0.50311952829361,0.0,93.1433334350586,0.168339520692825,1093.0,0.0,2.07146501541138,1793.91076660156,2.0,64.3285522460938,0.454545468091965,0.0,0.0,0.90849369764328,2062.84008789062,0.0,73.8994979858398,0.0,0.776970624923706,2824.90795898438,0.0,0.0,0.0,0.0,8.0,0.0,2818.267578125,0.0,0.0,2660.89453125,0.0,0.0,0.0,0.0,4.0,2.0,0.0,0.142857149243355,0.0
+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%2C1-4H3,30.0,0.0,1.0,140.210006713867,1.0,0.0,0.0,0.0,2.0,1.0,0.473808616399765,4.0,0.0,7.54321908950806,1.0,21.043478012085,17.5102252960205,-0.322112530469894,4.20838594436646,0.0,0.0,110.0,0.221353486180305,10.6452827453613,0.0,0.0,3.78741121292114,9.474609375,0.0,0.0,0.0,2.93808770179749,6.46712684631348,8.08080768585205,-0.109405919909477,10.537223815918,0.0320750139653683,0.380900830030441,6.43130207061768,-0.14921361207962,6.36388301849365,0.0278125647455454,0.348461717367172,441.0,4.39034080505371,0.5,5.47923421859741,0.0,0.102062076330185,8.5475435256958,0.571428596973419,5.0,0.0,3.17033576965332,0.0,7.79833030700684,0.0,1.83502876758575,0.0,0.0,1.1878776550293,0.0,0.102062076330185,0.0,0.0,0.0510310381650925,0.689678966999054,1.0,0.0,0.0,0.0,0.47247040271759,0.0,0.0,0.0,5.52356195449829,16.746898651123,0.0,12.3679504394531,0.0,12.6274166107178,0.0,1703.08996582031,3.12832951545715,8.74738883972168,0.0,0.5,50.4915390014648,0.0,0.371539771556854,0.0,7.94208669662476,51.0366020202637,0.0830857455730438,0.0,64.7498016357422,0.0120431939139962,1358.0,0.0,4.06097221374512,1752.31420898438,2.0,57.0192337036133,0.5,0.0,0.0,2.92942762374878,1942.80236816406,1.44224953651428,61.1504821777344,0.0,1.95559465885162,2543.615234375,1.0,0.0,0.0,2.0,6.0,0.0,2441.67797851562,3.15294861793518,0.0,2293.203125,3.37373065948486,6.0,0.0,2.0,2.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0571735762059689,0.0,1.0,0.0,0.0,4.0,3.5773503780365,-0.0317894145846367,0.0,0.0,0.0,12.0,0.00320262531749904,1.73205077648163,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.577350258827209,0.0,,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.728919684886932,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.47489356994629,0.0,1.48744678497314,0.0,1.44464087486267,0.0,13.0200004577637,0.454568654298782,0.0,0.0,0.0,19.4255065917969,0.0,0.0,0.0,0.0,6.90347480773926,0.0,0.0,14.6162281036377,0.0,9.0,0.0,0.0,162.377029418945,0.0,0.0,0.5,0.0,0.0,0.0,136.303680419922,0.0,0.0,2.0,0.0,101.137573242188,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2918,78.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.5,0.602841317653656,0.0,0.0,0.0,0.0,14.3520708084106,17.0,0.102716021239758,0.0,0.0,0.0,172.0,-0.126361042261124,9.5,0.0,0.125,19.625,2.33333325386047,0.0,0.0,0.941946685314178,5.0,42.875,0.478709995746613,-0.694082379341125,12.25,4.06130933761597,0.75,86.328125,0.196705862879753,15.0,13.5892601013184,6.40625,232.0,23.7589130401611,0.0,13.75,0.0,2.6875,53.3493461608887,0.0,0.0,0.0,11.8125,0.125,110.983833312988,0.0,9.125,0.875,0.0,6.140625,0.0,3.5625,10.0,0.0,11.3125,0.577530384063721,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.0,5.45943164825439,18.6067218780518,0.0,10.3033609390259,0.0,13.6068620681763,0.0,214.119995117188,5.75434112548828,17.2899150848389,0.0,0.0,114.553039550781,0.0,0.888375282287598,0.0,15.9015398025513,49.4208488464355,8.13638210296631,0.0,133.881103515625,3.53702473640442,680.0,0.0,13.7587175369263,4164.9453125,0.0,318.319915771484,0.333333343267441,0.0,0.0,10.7297611236572,6187.4697265625,0.0,321.417358398438,0.0,7.26495933532715,12246.8056640625,0.0,0.0,0.0,0.0,0.0,0.0,13292.548828125,0.0,0.0,6848.66748046875,0.0,0.0,0.0,2.0,0.0,0.0,0.0,25.576530456543,0.0
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,18.0,0.0,0.0,102.779998779297,1.0,0.0,0.0,0.0,0.0,1.0,0.161327794194221,3.0,0.0,8.99300861358643,3.0,17.0,12.9852809906006,-0.123489819467068,0.0,0.0,0.0,68.0,0.112704828381538,8.18198013305664,0.0,0.0,1.43566012382507,11.1111106872559,0.0,0.0,0.0,0.926776707172394,2.03033018112183,9.67901229858398,-0.0732213258743286,6.1819806098938,0.0,0.176776692271233,1.88832521438599,-0.00128925079479814,4.15165042877197,0.0,0.0,236.0,4.35928630828857,0.0,2.78033018112183,0.0,0.0,6.61626863479614,0.0,0.0,0.0,1.81066012382507,0.0,6.42212295532227,0.0,1.46783006191254,0.0,0.0,0.640165030956268,0.0,0.0,0.0,0.0,0.0,0.670413911342621,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.08746290206909,14.117600440979,0.0,10.4593801498413,0.0,10.1684284210205,0.0,1577.05004882812,2.46598482131958,8.5757703781128,0.0,0.0,41.8081436157227,0.0,0.503367066383362,0.0,7.20456600189209,41.0994491577148,0.0,0.0,53.7983322143555,0.0,616.0,0.0,5.49900245666504,1351.56762695312,0.0,38.7608604431152,0.5,0.0,0.0,4.75669145584106,1428.52685546875,0.300000011920929,38.7608604431152,0.0,2.57790398597717,1628.00305175781,0.0,0.0,0.0,1.0,6.0,0.0,1614.37170410156,5.55088710784912,0.0,1500.91467285156,0.0,0.0,0.0,6.0,9.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,5.0,0.0,0.0,26.2999992370605,0.0,0.0,0.0,0.0,1.0,0.666666686534882,0.272876739501953,1.0,1.0,0.333333343267441,0.0,7.0,5.69867038726807,-0.183973640203476,1.41421353816986,0.0,0.0,24.0,0.0750105679035187,3.30806040763855,0.0,0.0,0.492799282073975,4.16666650772095,0.0,0.0,0.0,0.288675129413605,0.40824830532074,3.83999991416931,-0.0217447988688946,2.30209517478943,0.0,0.0,0.20412415266037,-0.00594064220786095,1.47839784622192,0.0,0.0,45.0,0.0680413842201233,0.0,0.696923434734344,0.0,0.0,0.0580769516527653,0.5,0.0,0.0,0.20412415266037,0.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.811001062393188,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,4.30806064605713,0.0,2.10095357894897,0.0,0.956172466278076,0.0,154.020004272461,0.0481125228106976,0.453263133764267,0.0,0.0,8.54893779754639,0.0,0.0,0.0,0.201184466481209,6.99627590179443,0.0,0.0,7.77074480056763,0.0,50.0,0.0,0.0589255653321743,200.170608520508,0.0,5.99627590179443,0.400000005960464,0.0,0.0,0.0,184.141876220703,0.200000002980232,3.33209204673767,2.0,0.0,172.791488647461,0.0,1.0,0.0,1.0,2.0,0.0,132.582962036133,2.0,0.0,74.7263870239258,0.81649661064148,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,1.0,0.0,0.0,40.4599990844727,0.0,0.0,0.0,0.0,0.0,0.5,0.19018229842186,0.0,0.0,1.0,0.0,4.0,3.41421365737915,-0.0475455746054649,0.0,0.0,0.0,10.0,-0.0950911492109299,1.91421353816986,0.0,0.0,0.0,3.0,2.0,0.0,0.0,0.0,0.0,4.0,0.0475455746054649,1.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,14.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.598984777927399,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,2.30864071846008,0.0,1.13245558738708,0.0,0.447213590145111,0.0,69.0199966430664,0.0,0.100000001490116,0.0,0.0,5.54893827438354,0.0,0.0,0.0,0.0,3.66418385505676,0.0,0.0,2.66418385505676,0.0,10.0,0.0,0.0,65.5588302612305,0.0,1.77446901798248,0.333333343267441,0.0,0.0,0.0,52.427791595459,0.0,0.0,0.0,0.0,31.4948768615723,0.0,0.0,0.0,0.0,2.0,0.0,11.8465032577515,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%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%29,41.0,1.0,2.0,,0.0,1.14471423625946,0.0,0.0,0.0,1.0,0.537229537963867,3.0,3.0,5.08567523956299,0.0,17.8111991882324,16.77565574646,-0.279238075017929,11.0745363235474,0.0,0.0,126.0,0.00550627941265702,10.8252229690552,0.767164587974548,0.0,6.05150079727173,6.71883678436279,1.0,0.0,0.0279508493840694,2.29106426239014,8.25958824157715,3.2544379234314,0.0419515334069729,10.6092195510864,0.113389797508717,0.117851130664349,10.9515066146851,-0.178618982434273,9.03110218048096,0.170629993081093,1.17717695236206,380.0,2.66414952278137,0.650697648525238,6.96611356735229,0.0,0.201184466481209,2.55706739425659,0.0,5.0,0.0,5.64990139007568,0.0,2.59386992454529,0.0,4.09504747390747,0.0833333358168602,0.0,3.04514098167419,0.0,0.401780605316162,1.0,0.0,0.722153306007385,0.91207218170166,1.0,0.0,2.0,2.0,9.74804782867432,0.0,0.0,2.87443280220032,5.52356195449829,13.122239112854,0.0,7.37435865402222,0.0,6.1300048828125,0.0,1258.06005859375,1.19766139984131,4.36907386779785,0.0,0.0,26.4033718109131,0.0,0.0721687823534012,0.0,2.50796866416931,26.99338722229,0.486524313688278,2.0,42.3460502624512,0.0853449404239655,1103.0,0.0,1.6502298116684,1591.98449707031,1.0,46.259937286377,0.5,0.0,0.0,0.968025505542755,1917.74536132812,1.14471423625946,40.2596130371094,3.0,0.575622916221619,2850.841796875,0.0,0.0,0.0,2.0,3.0,0.0,2884.02856445312,1.83213186264038,0.0,2399.91796875,5.64735412597656,7.0,1.88988161087036,0.0,0.0,1.0,0.0,0.0,0.0
+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%2C1-3H3,30.0,0.0,0.0,,0.0,0.0,0.0,1.5,0.0,0.800000011920929,0.514278054237366,3.0,2.0,6.08364343643188,0.0,14.4099721908569,13.2840929031372,-0.511246204376221,5.90705013275146,0.0,0.0,92.0,0.637030243873596,8.51974487304688,0.0,0.0,3.42854905128479,5.96982145309448,0.0,0.0,0.0,1.36779630184174,5.68945217132568,2.96296286582947,-0.697890937328339,7.8145318031311,0.116495832800865,0.0,8.391921043396,0.460870683193207,6.46329498291016,0.0866507217288017,0.524034321308136,253.0,1.4089457988739,0.25,5.35200119018555,0.0,0.0,1.9582142829895,0.0,0.0,0.0,4.05395364761353,0.0,2.30806422233582,0.0,2.16875624656677,0.0,0.0,1.56949508190155,1.19055080413818,0.1474229991436,0.0,0.0,0.247386604547501,0.874869048595428,1.0,0.0,0.0,0.0,2.67269611358643,3.0,0.0,0.0,5.16992521286011,11.3483715057373,0.0,6.55047798156738,0.0,5.34208583831787,0.0,1375.06005859375,0.725150883197784,3.77502131462097,0.0,0.0,20.9888896942139,0.0,0.0,0.0,2.77497601509094,21.4922218322754,0.167408898472786,0.0,31.3461742401123,0.0,571.0,0.0,1.87325382232666,1162.88208007812,2.0,34.9836082458496,0.444444447755814,0.0,0.0,0.83457738161087,1353.41906738281,0.94494080543518,33.5076141357422,0.0,0.564530789852142,1889.72033691406,0.0,0.0,0.0,2.0,0.0,0.0,1971.0439453125,2.13494205474854,0.0,1632.7919921875,3.53277564048767,0.0,0.0,6.0,5.0,0.0,0.0,0.0,0.0
+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%2C1H3,28.0,0.0,2.0,,0.0,0.5,1.0,1.41421353816986,0.0,0.800000011920929,0.292600810527802,1.0,0.0,15.7085065841675,0.0,16.3718814849854,14.4244394302368,-0.134140655398369,7.76046514511108,0.0,0.0,98.0,-0.00453827995806932,9.698637008667,5.38346910476685,0.0,2.98497295379639,7.85204076766968,0.0,1.0,0.0559016987681389,1.24692618846893,4.78946590423584,4.25,-0.0465527698397636,8.13088130950928,0.067306250333786,0.102062076330185,5.70177936553955,0.0805032402276993,6.78417205810547,0.0651501640677452,0.216506347060204,291.0,1.53884994983673,0.0,5.27333498001099,0.0,0.0510310381650925,2.09057855606079,0.0,4.0,0.0,3.87280654907227,0.0,2.25679206848145,0.0,2.6376621723175,0.144337564706802,1.0,1.68101370334625,0.0,0.185395404696465,1.0,1.0,0.176031038165092,0.823378503322601,2.0,0.0,1.0,0.0,0.333333343267441,1.0,0.0,1.0,5.32192802429199,12.5803623199463,0.0,7.44285678863525,0.0,5.68174505233765,0.0,1384.05004882812,0.810895681381226,4.01101112365723,0.365148365497589,0.0,29.1527061462402,0.0,0.0625,0.25,2.6960437297821,24.308837890625,0.100592233240604,0.0,33.4543762207031,0.020833333954215,791.0,0.0,1.83616948127747,1395.13159179688,0.0,33.2329559326172,0.444444447755814,1.0,0.0,1.13809013366699,1603.38793945312,0.0,32.9735794067383,0.0,0.621197819709778,2179.7978515625,0.0,0.0,0.0,0.0,2.0,0.0,2161.46142578125,2.45190572738647,0.0,2056.40014648438,0.31622776389122,5.0,0.25,3.0,6.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,18.0,,2.0,51.0499992370605,,0.0,,0.0,,1.0,0.423531085252762,3.0,1.0,3.96540641784668,,13.0666666030884,11.2591485977173,-0.318206131458282,5.91147565841675,0.0,0.0,68.0,0.129867836833,7.13022899627686,0.0,0.0,1.59060096740723,6.55401659011841,,0.0,0.0,1.03025674819946,2.25120639801025,4.57142877578735,0.0344964899122715,6.18328762054443,0.0277777779847383,0.0,3.15562224388123,-0.14877849817276,4.24269247055054,0.0226804614067078,0.0833333358168602,181.0,0.426767140626907,0.0,3.19405055046082,0.0,0.0,0.534531712532043,0.63245552778244,4.0,,2.59349179267883,0.0,0.584307789802551,,1.43630719184875,0.0,0.0,0.910551369190216,0.0,0.0833333358168602,0.0,0.0,0.117851130664349,0.803601443767548,0.0,0.0,0.0,0.0,2.52506470680237,,0.0,0.0,4.90689039230347,9.09767532348633,,4.72455263137817,,3.22158408164978,0.0,690.039978027344,0.394378215074539,1.60436177253723,0.0,0.333333343267441,17.6833953857422,0.0,0.0,0.0,1.02977311611176,16.9928302764893,0.0138888889923692,0.0,22.8739528656006,0.0,384.0,,0.661624610424042,714.447998046875,1.0,21.2652988433838,0.5,0.0,0.0,0.280906409025192,777.054504394531,0.595275402069092,19.3249225616455,0.0,0.140148222446442,975.557006835938,,0.0,0.0,,2.0,,925.726928710938,2.27924919128418,,807.041687011719,3.67871379852295,6.0,0.0,1.0,0.0,1.0,,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%2C1H3,37.0,0.0,5.0,46.5299987792969,0.0,0.0,1.0,0.0,1.0,0.75,0.411497235298157,1.0,1.0,7.31527996063232,0.0,13.9591836929321,13.6209554672241,-0.200779139995575,15.8463182449341,0.0,0.0,106.0,-0.0584108382463455,9.08557033538818,2.41319155693054,0.0,4.68410158157349,5.080078125,1.0,0.0,0.03125,1.59689211845398,8.30232620239258,2.0,0.111133985221386,8.41869831085205,0.153603240847588,0.096225045621395,12.9808511734009,-0.0547018684446812,7.80737590789795,0.269987106323242,0.80625718832016,231.0,1.65993511676788,0.333333343267441,6.52194881439209,0.0,0.146608799695969,2.54178547859192,0.81649661064148,7.0,0.0,5.64978790283203,0.0,3.3627781867981,0.0,3.96457982063293,0.0555555559694767,0.0,2.8076286315918,0.0,0.3961401283741,1.0,0.0,0.838492631912231,0.791521072387695,0.0,0.0,4.0,1.0,6.9158091545105,0.0,0.0,3.96540641784668,5.24792766571045,10.9390554428101,0.0,6.17243432998657,0.0,4.87391710281372,0.0,682.039978027344,0.749529123306274,3.69433355331421,0.0,0.0,29.0361614227295,0.0,0.0279508493840694,0.0,2.76896333694458,24.2801055908203,0.192184686660767,0.0,38.3384017944336,0.0207959059625864,592.0,0.0,2.05566787719727,1419.07263183594,0.0,45.4412422180176,0.428571432828903,0.0,0.0,1.22985076904297,1752.99621582031,0.0,42.2206687927246,1.0,0.742888212203979,2705.52270507812,0.0,0.0,0.0,1.0,0.0,0.0,2844.12768554688,1.17609488964081,0.0,2330.67895507812,1.46086823940277,8.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,2.0,0.0,0.0,37.2999992370605,0.0,0.0,1.0,0.0,0.0,0.5,0.270549327135086,0.0,1.0,0.0,0.0,5.0,4.28445720672607,-0.091614805161953,1.0,0.0,0.0,16.0,-0.104217812418938,2.27005553245544,0.0,0.0,0.40824830532074,2.25,1.0,0.0,0.0,0.40824830532074,0.0,4.0,0.0605579502880573,1.80209517478943,0.0,0.0,0.0,0.0,0.81649661064148,0.0,0.0,19.0,0.0731925070285797,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.572156488895416,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,3.19646215438843,0.0,1.58306801319122,0.0,0.794630408287048,0.0,29.0300006866455,0.0645497217774391,0.342947721481323,0.0,0.0,14.2616920471191,0.0,0.0,0.0,0.0,6.61592149734497,0.0,0.0,7.39039039611816,0.0,18.0,0.0,0.0,118.837448120117,0.0,7.86397123336792,0.333333343267441,0.0,0.0,0.0,103.28035736084,0.0,0.0,1.0,0.0,86.870964050293,0.0,0.0,0.0,1.0,1.0,0.0,36.3786201477051,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
+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%29,40.0,0.0,8.0,65.1800003051758,0.0,0.5,2.0,0.0,0.0,1.0,0.625495433807373,0.0,2.0,1.85314404964447,0.0,20.3136005401611,18.0161437988281,-0.258042871952057,9.32117748260498,0.0,0.0,122.0,0.100383542478085,11.2181215286255,0.0,0.0,4.96643447875977,8.58950614929199,2.0,0.0,0.0,2.08661222457886,7.89537048339844,4.80340242385864,-0.339187115430832,10.5670976638794,0.0420984588563442,0.0,10.1936092376709,0.233944743871689,8.74376392364502,0.0928361415863037,0.690232276916504,469.0,1.34640765190125,0.25,6.87813758850098,0.0,0.0,1.65519380569458,0.0,4.0,0.0,4.32848215103149,0.0,1.68097031116486,0.0,2.93833780288696,0.0,0.0,1.44222116470337,0.0,0.113402299582958,0.0,0.0,0.388885170221329,0.753478050231934,0.0,0.0,1.0,0.0,13.0013074874878,0.0,0.0,0.0,5.58496236801147,12.8779001235962,0.0,6.8028302192688,0.0,5.04849910736084,0.0,409.100006103516,0.730771243572235,3.30300855636597,0.0,0.0,47.7025985717773,0.0,0.0,0.0,2.08136105537415,32.5595397949219,0.136476889252663,0.0,51.3122634887695,0.0,1412.0,0.0,1.0916188955307,1299.99084472656,0.0,68.1340713500977,0.5,0.0,0.0,0.558327436447144,1506.4951171875,0.0,65.3027725219727,1.0,0.197711646556854,2065.53198242188,0.0,0.0,0.0,0.0,0.0,4.0,2105.587890625,0.0,0.0,1697.06103515625,0.0,11.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,5.0,0.0,0.0,74.5999984741211,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.396464765071869,0.0,2.0,1.0,0.0,8.0,6.56891393661499,-0.204484328627586,2.82842707633972,0.0,0.0,30.0,0.0623617954552174,3.62589764595032,0.0,0.0,0.577350258827209,3.9375,2.0,0.0,0.0,0.81649661064148,0.333333343267441,7.19999980926514,0.0431462079286575,3.3650438785553,0.0,0.0,0.666666686534882,-0.2605941593647,1.32136726379395,0.0,0.0,56.0,0.0608580633997917,1.62865054607391,0.666666686534882,0.0,0.0,0.0304290316998959,0.0,0.0,0.0,0.666666686534882,0.0,0.0260308757424355,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.613518357276917,0.0,2.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,4.0,3.86562442779541,0.0,1.76614546775818,0.0,1.00980865955353,0.0,65.0400009155273,0.105409257113934,0.368487298488617,0.0,0.0,11.0978765487671,0.0,0.0,0.0,0.142576977610588,8.32836818695068,0.0,0.0,10.8773059844971,0.0,74.0,0.0,0.0609845854341984,203.990234375,0.0,6.32836771011353,0.400000005960464,0.0,0.0,0.0,198.161087036133,0.0,5.32836771011353,2.0,0.0,200.573196411133,0.0,0.0,0.0,2.0,0.0,0.0,130.272674560547,0.0,0.0,86.5368957519531,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,51.0,0.0,10.0,73.120002746582,0.0,0.0,2.0,0.0,0.0,0.875,0.390258997678757,1.0,1.0,7.36047554016113,0.0,24.638671875,21.9992713928223,-0.127702385187149,25.0875625610352,0.0,0.0,156.0,0.00400251802057028,14.2056159973145,0.0,0.0,5.61352157592773,10.7448015213013,1.0,1.0,0.0,2.45419096946716,8.4732894897461,5.88000011444092,-0.118670113384724,13.2317790985107,0.0694444477558136,0.0,12.9008884429932,0.0640123710036278,10.968523979187,0.239813357591629,0.648548364639282,730.0,3.00793099403381,0.25,8.81335258483887,0.0,0.0,4.55041551589966,0.0,8.0,0.0,7.25026226043701,0.0,5.61816167831421,0.0,4.27510929107666,0.0,0.0,2.86817073822021,0.0,0.194444447755814,0.0,1.0,0.512657344341278,0.839789748191833,1.0,0.0,4.0,1.0,16.0930500030518,0.0,0.0,0.0,5.90689039230347,21.3375396728516,0.0,11.5674877166748,0.0,9.79166793823242,0.0,1246.07995605469,1.78852033615112,6.53256034851074,0.142857149243355,0.0,268.971740722656,0.0,0.0,0.0,5.21079063415527,56.198055267334,0.25381126999855,0.0,94.2851104736328,0.0,2601.0,0.0,3.13977861404419,2923.73510742188,1.0,115.252990722656,0.466666668653488,1.0,0.0,1.79381608963013,3390.27392578125,0.0,211.303253173828,1.0,0.836691796779633,4695.83251953125,0.0,0.0,0.0,1.0,1.0,0.0,4906.7021484375,1.74820065498352,0.0,4270.23974609375,2.92665958404541,14.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0
+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%2C1-3H3,36.0,0.0,3.0,,0.0,0.5,0.0,1.41421353816986,1.0,1.0,0.39281564950943,3.0,0.0,13.929573059082,0.0,19.7530860900879,17.8635959625244,-0.226131230592728,15.3481311798096,0.0,0.0,130.0,-0.0373818501830101,11.9485082626343,1.60162508487701,0.0,4.35435676574707,8.79224395751953,1.0,0.0,0.0559016987681389,2.37289905548096,5.71890115737915,5.25848817825317,0.0991633385419846,11.2776899337769,0.092127650976181,0.288675129413605,7.77762603759766,-0.0265794824808836,8.82699012756348,0.0730766803026199,0.719416081905365,518.0,2.03912138938904,0.0,6.71840381622314,0.0,0.16666667163372,2.18894863128662,0.333333343267441,9.0,0.0,5.1323390007019,0.0,2.42294049263,0.0,3.39340925216675,0.144337564706802,1.0,2.38040494918823,0.0,0.268728733062744,1.0,0.0,0.273001730442047,0.958135962486267,2.0,0.0,2.0,0.0,3.19322633743286,1.0,0.0,1.47473645210266,5.64385604858398,15.0677423477173,0.0,8.6607780456543,0.0,7.42247200012207,0.0,2316.05004882812,1.82741415500641,4.37214756011963,0.0,0.0,27.6289024353027,0.0,0.288675129413605,0.0,2.79187536239624,29.1871910095215,0.286509424448013,0.0,41.5986442565918,0.0745356008410454,1585.0,0.0,1.80444812774658,1677.95056152344,2.0,40.8707847595215,0.5,0.0,0.0,0.994552254676819,1937.14685058594,1.5,39.761058807373,0.0,0.577572762966156,2656.61499023438,0.0,0.0,0.0,0.0,4.0,0.0,2537.41455078125,4.16700744628906,0.0,2399.11328125,3.229984998703,10.0,3.0,1.0,2.0,0.0,0.0,0.0,0.0
+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%29,77.0,0.0,9.0,235.630004882812,0.0,2.06597971916199,0.0,0.0,0.0,1.0,0.765377283096313,0.0,0.0,14.1607027053833,0.0,33.3657836914062,30.2334747314453,-0.25816535949707,33.4767951965332,0.0,0.0,230.0,-0.0866265818476677,19.8962154388428,0.0,0.0,8.66532325744629,13.7786178588867,5.0,0.0,0.0,4.69973373413086,14.0799560546875,7.37240076065063,-0.072742260992527,19.5451278686523,0.115264415740967,0.577350258827209,20.1104774475098,0.0328629799187183,15.6627817153931,0.203464180231094,1.40011060237885,1284.0,3.01424336433411,4.14433002471924,13.3328876495361,0.0,0.235702261328697,4.0197319984436,0.0,13.0,0.0,10.8570470809937,0.0,4.76975393295288,0.0,7.96938610076904,0.0,0.0,5.7568564414978,0.0,0.32313871383667,0.0,0.0,0.670654773712158,0.957039177417755,0.0,0.0,5.0,0.0,17.2200527191162,0.0,0.0,0.0,6.39231729507446,22.1047954559326,0.0,13.5235013961792,0.0,10.4279823303223,0.0,2634.14990234375,1.59280776977539,7.30266427993774,0.0,0.0,62.6656799316406,0.0,0.0646305605769157,0.0,5.10788440704346,67.0589599609375,0.346569418907166,4.0,85.9731903076172,0.0186572354286909,6510.0,0.0,3.46980285644531,3285.08374023438,0.0,97.9801940917969,0.5,0.0,0.0,1.96815633773804,3927.7880859375,0.0,99.2177658081055,0.0,1.11830723285675,5774.7705078125,2.0,0.0,0.0,4.0,1.0,0.0,6160.71826171875,0.0,0.0,5528.416015625,0.0,21.0,0.0,0.0,1.0,4.0,0.0,0.0,0.0
+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%29,17.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.666666686534882,0.562406480312347,0.0,2.0,1.0,0.0,9.55102062225342,9.58542156219482,-0.202841833233833,5.24148273468018,0.0,0.0,70.0,0.0747957304120064,6.10906076431274,0.0,0.0,2.59816718101501,3.2925169467926,2.0,0.0,0.113402299582958,1.22222220897675,4.75414896011353,1.42687273025513,-0.230471298098564,5.9759464263916,0.243633925914764,0.0,6.67388343811035,-0.0651848763227463,4.58645439147949,0.390577763319016,0.370370358228683,114.0,1.16286623477936,1.62865054607391,4.35798358917236,0.0,0.0,1.84171080589294,1.0,0.0,0.0,3.11465167999268,0.0,1.98326551914215,0.0,1.64103031158447,0.196418553590775,0.0,0.913166761398315,0.0,0.393471270799637,0.0,0.0,0.792919993400574,0.606069386005402,0.0,0.0,0.0,2.0,8.71337413787842,0.0,0.0,0.0,4.70043992996216,6.84278678894043,0.0,4.22071313858032,0.0,3.51837849617004,0.0,420.049987792969,0.490309447050095,2.84357500076294,0.0,0.0,16.8723449707031,0.0,0.0,0.0,2.30530047416687,15.9925518035889,0.118469752371311,0.0,25.2056732177734,0.0,219.0,0.0,1.4118937253952,627.574523925781,4.0,20.3209190368652,0.400000005960464,0.0,0.0,0.658945024013519,765.050476074219,0.0,25.0829792022705,2.0,0.268353790044785,1135.61486816406,0.0,0.0,0.0,2.0,0.0,0.0,792.574035644531,0.0,0.0,622.208129882812,0.0,0.0,0.0,4.0,2.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,32.0,0.0,1.0,,0.0,0.125,0.0,0.0,1.0,1.0,0.343532621860504,2.0,0.0,9.50418376922607,0.0,16.84375,15.5267333984375,-0.121860705316067,18.2741298675537,1.0,0.0,114.0,-0.151938214898109,10.6478672027588,0.0,0.0,2.86255145072937,7.71349859237671,1.0,0.0,0.03125,1.44411730766296,4.70696258544922,4.11033010482788,0.0573077611625195,9.62622547149658,0.121585629880428,0.0,7.01792287826538,0.123959191143513,7.57332277297974,0.16661824285984,0.224513411521912,445.0,1.14926862716675,0.0,6.40833139419556,0.0,0.0,1.51838481426239,0.333333343267441,7.0,0.0,5.58174180984497,0.0,1.85828101634979,0.0,3.70253801345825,0.078567422926426,0.0,2.8053081035614,0.0,0.363402307033539,0.0,0.0,0.63862419128418,0.908763289451599,1.0,0.0,2.0,0.0,6.93978643417358,0.0,0.0,0.0,5.45943164825439,12.9658279418945,0.0,7.685791015625,0.0,5.8770694732666,0.0,1654.0400390625,0.755706489086151,3.68491554260254,0.0,0.0,24.268913269043,0.0,0.0,0.0,2.60523915290833,25.6610164642334,0.0716491192579269,4.0,35.8237571716309,0.0,1127.0,0.0,1.87910950183868,1437.76086425781,2.0,35.4872283935547,0.5,0.0,0.0,0.993622481822968,1682.00402832031,0.5,32.0997619628906,0.0,0.623113214969635,2346.80395507812,0.0,0.0,0.0,0.0,4.0,0.0,2239.77001953125,2.21143198013306,0.0,1922.63122558594,2.48244976997375,10.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0
+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%29,26.0,0.0,3.0,60.2799987792969,0.0,0.0,0.0,0.0,3.0,1.0,0.571014583110809,1.0,1.0,14.6162824630737,0.0,18.3402652740479,15.6231098175049,-0.386050939559937,12.4944868087769,0.0,0.0,102.0,0.124246083199978,10.7751884460449,0.0,0.0,1.65431356430054,10.7142858505249,1.0,0.0,0.0,0.901047587394714,2.30929589271545,7.421875,0.0232594627887011,8.80479335784912,0.0598527938127518,0.0,2.65870952606201,-0.223575279116631,6.69850826263428,0.0357750318944454,0.0,555.0,0.409591197967529,0.0,5.21305704116821,0.0,0.0,0.508373141288757,0.646330416202545,9.0,0.0,3.93696022033691,0.0,0.490375965833664,0.0,2.28642749786377,0.0,0.0,1.69268429279327,0.0,0.185395404696465,0.0,0.0,0.19001992046833,0.84430205821991,0.0,0.0,0.0,0.0,1.25397157669067,0.0,0.0,0.0,5.45943164825439,12.4366445541382,0.0,7.09644603729248,0.0,4.33228826522827,0.0,1302.05004882812,0.244948968291283,2.68315649032593,0.0,0.476220309734344,25.4578647613525,0.0,0.0,0.0,1.7080545425415,25.6570148468018,0.0,0.0,32.7043228149414,0.0,1386.0,0.0,1.04990708827972,1086.61706542969,0.0,29.7084789276123,0.5,0.0,0.0,0.460962653160095,1184.26123046875,0.0,24.6570148468018,0.0,0.270337343215942,1449.57104492188,0.0,0.0,0.0,0.0,4.0,0.0,1346.48217773438,1.3899552822113,0.0,1118.65356445312,0.522604525089264,12.0,0.0,0.0,3.0,1.0,0.0,0.0,0.0
+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%29,36.0,0.0,3.0,,0.0,0.5,0.0,0.0,1.0,0.800000011920929,0.53595107793808,5.0,3.0,1.65096366405487,0.0,17.3553714752197,15.7840929031372,-0.347445696592331,8.07365989685059,0.0,0.0,110.0,0.139837875962257,9.7907476425171,0.608220219612122,0.0,5.61083364486694,6.62993574142456,0.0,0.0,0.0279508493840694,2.14877486228943,7.51879787445068,3.34710741043091,-0.0393577180802822,9.3929386138916,0.0935308560729027,0.117851130664349,9.59394645690918,-0.150588676333427,8.000657081604,0.157329797744751,1.05398595333099,304.0,2.62235641479492,0.142857149243355,5.70330286026001,0.0,0.201184466481209,2.48522448539734,0.534522473812103,3.0,0.0,4.36689805984497,0.0,2.54020881652832,0.0,3.1152229309082,0.0833333358168602,0.0,2.08949446678162,0.0,0.330933094024658,1.0,0.0,0.608193516731262,0.846798360347748,1.0,0.0,3.0,2.0,7.53310680389404,0.0,0.0,2.80685067176819,5.39231729507446,12.9813594818115,0.0,6.89924383163452,0.0,5.78823328018188,0.0,1344.05004882812,1.22873520851135,4.02589321136475,0.0,0.0,24.0433826446533,0.0,0.0721687823534012,0.0,2.20586681365967,23.9931087493896,0.47219306230545,0.0,36.6813087463379,0.0853449404239655,869.0,0.0,1.43291473388672,1404.41857910156,1.0,40.5396842956543,0.444444447755814,0.0,0.0,0.846795797348022,1663.48034667969,1.75257921218872,35.3183097839355,3.0,0.478606551885605,2435.11645507812,0.0,0.0,0.0,2.0,4.0,0.0,2433.14965820312,3.01406526565552,0.0,2037.5263671875,8.76936721801758,3.0,1.79435408115387,0.0,0.0,1.0,0.0,0.0,0.0
+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%29,40.0,0.0,2.0,,0.0,3.63872194290161,0.0,0.0,1.0,1.0,0.932417511940002,2.0,2.0,6.63197565078735,0.0,24.2711067199707,20.9493827819824,-0.762904047966003,7.6848201751709,0.0,0.0,142.0,0.658267617225647,12.9981498718262,1.84057867527008,0.0,4.5286340713501,10.3469390869141,1.0,0.0,0.0,3.88125324249268,7.57611083984375,7.98676729202271,-0.63554322719574,13.2365217208862,0.0486111119389534,0.557677507400513,9.38411235809326,0.588702917098999,8.503662109375,0.0823836997151375,0.343443363904953,625.0,1.56826853752136,0.94494080543518,7.32618808746338,0.0,0.0833333358168602,2.12781453132629,0.412740916013718,4.0,0.0,5.22646951675415,0.0,2.28614616394043,0.0,3.52724003791809,0.0,0.0,2.29579472541809,0.0,0.151374712586403,1.0,0.0,0.264858663082123,0.721851170063019,3.0,0.0,1.0,0.0,4.09288930892944,0.0,0.0,0.893854260444641,5.80735492706299,15.445704460144,0.0,8.90116310119629,0.0,6.72618103027344,0.0,1645.13000488281,1.00482678413391,4.36311006546021,0.0,0.0,43.5317001342773,0.0,0.0514053702354431,0.0,3.00996017456055,42.1333465576172,0.117655076086521,0.0,60.6787757873535,0.00932861771434546,2205.0,0.0,1.8994026184082,1792.52465820312,2.0,56.4076271057129,0.5,0.0,0.0,1.02089488506317,2064.19897460938,0.200000002980232,58.3582572937012,0.0,0.545308649539948,2864.96875,1.0,0.0,0.0,2.0,3.0,3.0,2855.40844726562,1.12862730026245,0.0,2720.92529296875,2.71335864067078,5.0,0.160128146409988,2.0,2.0,2.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,17.0,0.0,4.0,18.4599990844727,0.0,0.0,2.0,0.0,2.0,0.75,0.366532981395721,2.0,0.0,0.333333343267441,0.0,10.0833330154419,9.13782787322998,-0.174161747097969,5.65685415267944,0.0,0.0,56.0,-0.0576232820749283,5.68507051467896,0.0,0.0,2.03365111351013,4.296875,0.0,0.0,0.0,0.804737865924835,2.78993105888367,2.25,0.0239135846495628,4.76262807846069,0.020833333954215,0.0,3.54953527450562,-0.00718636950477958,4.00729942321777,0.0642559081315994,0.235702261328697,118.0,0.86472499370575,0.0,2.94267082214355,0.0,0.0,1.02980756759644,0.0,2.0,0.0,2.0565938949585,0.0,1.18151795864105,0.0,1.00982761383057,0.0,0.0,0.482896149158478,0.0,0.0555555559694767,0.0,0.0,0.189678534865379,0.712936699390411,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,4.58496236801147,8.23898410797119,0.0,4.01333904266357,0.0,2.93570041656494,0.0,268.040008544922,0.445177972316742,2.0169792175293,0.0,0.200000002980232,28.9744453430176,0.0,0.0,0.0,1.28480136394501,17.2318420410156,0.0771516785025597,0.0,25.1353168487549,0.0,192.0,0.0,0.825921177864075,699.827697753906,0.0,31.99928855896,0.428571432828903,0.0,0.0,0.273515462875366,782.21923828125,0.142857149243355,26.3351039886475,0.0,0.110772527754307,1028.76110839844,0.0,0.0,0.0,0.0,0.0,0.0,965.876586914062,1.15470051765442,0.0,568.75390625,2.41710042953491,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,17.0,0.0,2.0,41.8199996948242,0.0,0.0,2.0,0.0,1.0,0.833333313465118,0.396930009126663,0.0,1.0,7.45430564880371,0.0,14.0625,11.8031187057495,-0.332251310348511,7.37723922729492,0.0,0.0,70.0,0.213571786880493,7.71954536437988,0.0,0.0,1.12162148952484,8.14404392242432,1.0,2.0,0.0,0.78147441148758,1.73492097854614,6.36999988555908,-0.0671512931585312,6.32801246643066,0.0277777779847383,0.0,1.96626496315002,-0.0469579882919788,4.33117723464966,0.043919637799263,0.0,273.0,0.370448738336563,0.0,3.38026475906372,0.0,0.0,0.448966205120087,0.5,4.0,0.0,2.29065799713135,0.0,0.410016417503357,0.0,1.44686317443848,0.0,0.0,0.779138445854187,0.0,0.0833333358168602,0.0,0.0,0.142258897423744,0.780148267745972,0.0,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,5.0,9.79407691955566,0.0,5.31082391738892,0.0,3.35380482673645,0.0,385.049987792969,0.304342657327652,1.86692380905151,0.0,0.0,33.3344345092773,0.0,0.0,0.0,1.16631376743317,21.232120513916,0.0,0.0,27.4010753631592,0.0,537.0,0.0,0.624105930328369,803.087219238281,0.0,24.6821365356445,0.454545468091965,0.0,0.0,0.297938764095306,851.584594726562,0.0,23.6706695556641,0.0,0.116120301187038,996.670837402344,0.0,0.0,2.0,0.0,2.0,0.0,879.089599609375,0.0,0.0,713.855102539062,0.0,6.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0
+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%2C1H3,26.0,1.0,4.0,,0.0,0.200000002980232,2.0,0.0,1.0,1.0,0.26328906416893,1.0,1.0,8.05471801757812,0.0,15.3900003433228,13.6649255752563,-0.076519750058651,13.6343536376953,0.0,0.0,92.0,-0.0471463613212109,9.20270824432373,0.0,0.0,2.16528463363647,7.69526624679565,0.0,0.0,0.0,1.03125095367432,3.54835987091064,4.5,-0.0450176931917667,7.84785556793213,0.0489014610648155,0.0,4.65950155258179,0.000437161012087017,6.12364768981934,0.0841508135199547,0.164266422390938,300.0,1.04687249660492,0.0,5.11762857437134,0.0,0.0,1.46475899219513,0.0,7.0,0.0,3.84182238578796,0.0,1.57182514667511,0.0,2.49677777290344,0.0,0.0,1.37137305736542,0.0,0.170103460550308,0.0,0.0,0.24753525853157,0.705294609069824,0.0,0.0,2.0,0.0,4.13085174560547,0.0,0.0,0.0,5.24792766571045,11.8190212249756,0.0,6.4038782119751,0.0,4.72640943527222,0.0,682.049987792969,0.621722519397736,3.08568215370178,0.0,0.0,35.9199523925781,0.0,0.0,0.0,2.22398972511292,25.2875881195068,0.0700673311948776,0.0,34.9699668884277,0.0,720.0,0.0,1.3208122253418,1278.5595703125,0.0,37.2537956237793,0.5,0.0,0.0,0.793059766292572,1452.68029785156,0.0,41.8374404907227,2.0,0.329867243766785,1912.169921875,0.0,0.0,0.0,0.0,0.0,0.0,1894.71276855469,1.35788226127625,0.0,1612.59521484375,1.08274495601654,8.0,0.0,1.0,1.0,1.0,0.0,0.0,0.0
+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%2C1H2,38.0,0.0,10.0,40.4599990844727,0.0,0.0,6.0,0.0,0.0,1.0,0.291775077581406,0.0,0.0,0.595275402069092,0.0,17.3553714752197,15.8948230743408,-0.0473481863737106,10.9242362976074,0.0,0.0,110.0,-0.0542925596237183,9.73495864868164,0.0,0.0,5.35011386871338,6.62993574142456,2.0,0.0,0.0,1.98477494716644,7.32470655441284,3.34710741043091,-0.0322443544864655,9.38041877746582,0.0360843911767006,0.0,11.3090038299561,-0.0217030700296164,8.32312965393066,0.164400517940521,0.858600735664368,286.0,2.87041640281677,0.16666667163372,5.84993171691895,0.0,0.0,3.54094767570496,0.0,2.0,0.0,4.48265647888184,0.0,4.78059816360474,0.0,2.89143300056458,0.0,0.0,1.63741481304169,0.0,0.090721845626831,0.0,0.0,0.427037388086319,0.886071979999542,0.0,0.0,2.0,0.0,16.1332454681396,0.0,0.0,0.0,5.39231729507446,14.5595951080322,0.0,7.71070098876953,0.0,6.5242166519165,0.0,364.079986572266,1.22670710086823,5.06316947937012,0.0,0.0,68.8254623413086,0.0,0.0,0.0,3.19599485397339,34.3746070861816,0.398520827293396,0.0,57.7492179870605,0.0,860.0,0.0,2.09383940696716,1835.46459960938,0.0,88.6063537597656,0.5,0.0,0.0,1.20944762229919,2166.58520507812,0.0,76.0386962890625,0.0,0.629848182201385,3092.42138671875,0.0,0.0,0.0,0.0,0.0,0.0,3270.96704101562,0.0,,2545.82104492188,0.0,10.0,0.0,1.0,1.0,0.0,,0.0,0.0
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.118922658264637,0.0,0.0,0.0,0.0,2.0,2.0,-0.0594613291323185,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.921348690986633,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,1.02456390857697,0.0,0.258198887109756,0.0,0.0,0.0,2.00999999046326,0.0,0.0,0.0,0.0,2.35998797416687,0.0,0.0,0.0,0.0,1.16618525981903,0.0,0.0,0.0,0.0,1.0,0.0,0.0,11.7436246871948,0.0,0.0,0.0,0.0,0.0,0.0,5.85309076309204,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,14.0,0.0,0.0,110.959999084473,1.0,0.0,0.0,0.0,2.0,1.0,0.324194967746735,3.0,0.0,1.47084140777588,2.0,13.0,10.1568546295166,-0.25776344537735,0.0,0.0,0.0,52.0,0.207857683300972,6.1819806098938,0.0,0.0,1.43566012382507,7.40816307067871,0.0,0.0,0.0,0.926776707172394,2.31066012382507,6.12244892120361,-0.19646829366684,4.76776695251465,0.0,0.176776692271233,1.73299515247345,0.125257968902588,3.0909903049469,0.0,0.0,146.0,3.29203581809998,0.0,2.38388347625732,0.0,0.0,5.67750644683838,0.0,0.0,0.0,1.10355341434479,0.0,4.92355966567993,0.0,0.728553414344788,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.519962728023529,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.70043992996216,11.6607990264893,0.0,9.67852687835693,0.0,9.97224903106689,0.0,685.059997558594,2.19089031219482,8.14529705047607,0.0,0.5,38.5826110839844,0.0,0.335410207509995,0.0,7.65718603134155,34.3139381408691,0.0,0.0,44.3260612487793,0.0,280.0,0.0,4.77620124816895,920.453491210938,0.0,34.389705657959,0.5,0.0,0.0,3.56829428672791,953.295166015625,0.412740916013718,35.8325004577637,0.0,1.16189503669739,1078.37683105469,0.0,0.0,0.0,0.0,6.0,0.0,1023.54962158203,3.34758639335632,0.0,869.674133300781,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0
+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%2C3H3,37.0,0.0,4.0,71.5199966430664,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.468742489814758,2.0,1.0,1.88988161087036,0.0,21.043478012085,17.947229385376,-0.213988929986954,8.5908784866333,0.0,0.0,114.0,0.039333138614893,10.4842882156372,1.15470051765442,0.0,4.830078125,8.39273357391357,0.0,0.0,0.0,3.13522124290466,6.51092433929443,5.5,0.091245673596859,10.725323677063,0.020833333954215,0.288675129413605,10.3406858444214,-0.0441547483205795,6.88235902786255,0.0383675172924995,0.851455628871918,309.0,1.25900554656982,1.44224953651428,5.42603302001953,0.0,0.144337564706802,1.68115901947021,0.0,2.0,0.0,4.89762687683105,0.0,2.1241626739502,2.0,3.61649513244629,0.0,0.0,1.94220995903015,0.908560276031494,0.0555555559694767,1.0,0.0,0.124002821743488,0.885168254375458,0.0,0.0,2.0,0.0,4.13085174560547,1.0,0.0,1.65458810329437,5.52356195449829,12.3845481872559,0.0,6.41943359375,0.0,4.84636640548706,0.0,863.099975585938,0.838813781738281,2.94912719726562,0.0,0.0,31.6839733123779,0.0,0.0134987309575081,0.0,2.04498720169067,27.7901458740234,0.114049226045609,0.0,44.4582748413086,0.00449957698583603,1078.0,0.0,1.43785881996155,1184.10607910156,0.0,45.1969032287598,0.444444447755814,0.0,0.0,0.70361715555191,1382.46472167969,0.814325273036957,52.2169647216797,1.0,0.347575187683105,1943.64770507812,0.0,1.0,0.0,4.0,5.0,3.0,2152.31225585938,3.25857257843018,0.0,2137.96752929688,3.91424512863159,5.0,0.392068475484848,0.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,6.0,0.0,0.0,87.4300003051758,1.0,0.0,0.0,0.0,1.0,1.0,0.311242431402206,2.0,0.0,0.0,1.0,7.0,5.91421365737915,-0.270283311605453,0.0,0.0,0.0,28.0,0.206535488367081,3.12132024765015,0.0,0.0,1.70710682868958,2.34375,0.0,0.0,0.0,1.20710682868958,1.0,2.66666674613953,-0.106848865747452,2.87132024765015,0.0,0.25,0.0,0.0149754844605923,1.91421353816986,0.0,0.0,34.0,0.91981852054596,0.0,0.25,0.0,0.0,0.488938212394714,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.504384994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,5.28974771499634,0.0,3.39047694206238,0.0,2.66997361183167,0.0,154.050003051758,0.589073300361633,1.75136542320251,0.0,0.0,20.6870937347412,1.0,0.0790964961051941,0.0,0.33557802438736,20.7647323608398,0.0,0.0,20.2653427124023,0.0,44.0,0.0,0.0,224.317779541016,0.0,8.99843120574951,0.5,0.0,0.0,0.0,218.237945556641,0.25,1.0,0.0,0.0,237.654052734375,0.0,0.0,0.0,1.0,0.0,0.0,155.851867675781,0.0,0.0,27.5131607055664,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,13.0,0.0,0.0,,0.0,2.67269611358643,0.0,0.0,0.0,1.0,0.274559199810028,0.0,3.0,1.0,0.0,8.59171581268311,8.55204200744629,-0.257948398590088,2.71847081184387,0.0,0.288675129413605,62.0,0.281851977109909,5.73718357086182,0.0,0.129099443554878,1.13807117938995,3.3950617313385,0.0,0.0,0.0,0.98559856414795,2.17271661758423,2.49307489395142,-0.290753066539764,5.46255350112915,0.0801747217774391,0.0,2.31975698471069,0.160171255469322,3.35105729103088,0.0710250064730644,0.0,126.0,0.277726292610168,0.0,3.01319003105164,0.288675129413605,0.0,0.365296095609665,0.0,0.0,0.0,1.86326289176941,0.20412415266037,0.330557614564896,0.0,1.33633148670197,0.0,0.0,0.573766946792603,0.0,0.234708055853844,0.0,0.0,0.339345902204514,0.825787007808685,3.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,4.58496236801147,6.43877744674683,0.0,3.7983021736145,0.0,2.83387994766235,0.25,397.059997558594,0.310001134872437,1.30667591094971,2.82842707633972,0.0,14.1599283218384,0.0,0.0,0.0,0.831776738166809,14.6618528366089,0.0,0.0,18.5722637176514,0.0,201.0,0.0,0.469137102365494,614.731079101562,1.0,14.8280382156372,0.5,0.0,2.0,0.238987594842911,701.56494140625,0.0,14.8246688842773,0.0,0.103508926928043,809.763977050781,0.0,0.0,0.0,0.0,0.0,0.0,699.65869140625,0.0,0.0,553.267578125,0.0,0.0,0.0,3.0,1.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,22.0,,2.0,110.959999084473,,0.0,,0.0,,0.833333313465118,0.341792225837708,2.0,0.0,5.32517290115356,,16.0555553436279,13.4328746795654,-0.258440911769867,5.51069116592407,0.0,0.0,82.0,0.201358571648598,8.59346580505371,0.0,0.0,2.27692127227783,8.22684288024902,,0.0,0.0,1.41957592964172,3.26561498641968,6.14400005340576,-0.194342568516731,7.32878637313843,0.0277777779847383,0.176776692271233,2.90467572212219,0.0954204350709915,5.23523759841919,0.0655177310109138,0.0,307.0,3.89029359817505,0.0,4.01741123199463,0.0,0.0,6.37894535064697,0.0,4.0,,2.57637596130371,0.0,5.63368225097656,,1.54124927520752,0.0,0.0,0.836242616176605,0.0,0.0833333358168602,0.0,0.0,0.142258897423744,0.810071170330048,0.0,0.0,0.0,0.0,0.333333343267441,,0.0,0.0,5.16992521286011,14.3969869613647,,11.1060810089111,,11.2886247634888,0.0,850.070007324219,2.58399653434753,9.15103435516357,0.0,0.5,51.2953643798828,0.0,0.335410207509995,0.0,8.21018314361572,42.2656745910645,0.0,0.0,58.8993225097656,0.0,708.0,,5.11293649673462,1418.84057617188,0.0,49.6327514648438,0.454545468091965,0.0,0.0,4.05038070678711,1551.7314453125,0.16666667163372,46.1238098144531,0.0,2.44117069244385,1910.88977050781,,0.0,0.0,,4.0,,1798.82666015625,2.60468912124634,,1452.2431640625,0.478091448545456,6.0,0.0,0.0,3.0,0.0,,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,38.0,0.0,2.0,,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.486324965953827,0.0,6.0,4.19578075408936,0.0,14.9173555374146,14.2756567001343,-0.114097781479359,14.3636169433594,0.0,0.0,108.0,-0.0961565524339676,9.66823387145996,0.0,0.0,3.89331889152527,6.01171875,0.0,2.0,0.0,1.26256453990936,6.67327117919922,2.49343585968018,0.0597569458186626,8.4661693572998,0.168402776122093,0.0,10.3786191940308,-0.08978271484375,7.9914379119873,0.346851021051407,0.508714139461517,306.0,2.72970271110535,0.200000002980232,6.77163600921631,0.0,0.0,3.99146032333374,0.0,4.0,0.0,5.76115036010742,0.0,5.61305141448975,0.0,4.09578990936279,0.0,0.0,2.90776705741882,0.0,0.175925925374031,0.0,2.0,0.417773127555847,0.782684326171875,0.0,0.0,2.0,0.0,12.7624530792236,0.0,0.0,0.0,5.32192802429199,11.6245155334473,0.0,7.48245429992676,0.0,6.50081920623779,0.200000002980232,296.059997558594,0.96083414554596,5.86903953552246,0.0,0.0,34.5244216918945,0.0,0.0,0.0,4.54733562469482,29.6756954193115,0.331546127796173,0.0,47.0190200805664,0.0,724.0,0.0,3.71890878677368,1881.42578125,0.0,65.8111114501953,0.444444447755814,2.0,0.0,2.40251278877258,2310.60913085938,0.0,53.3403434753418,0.0,1.52427458763123,3404.0927734375,0.0,0.0,0.0,2.0,0.0,0.0,3657.9609375,0.0,0.0,2892.39599609375,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,0.0,0.0,86.25,0.0,0.0,0.0,0.0,0.0,1.0,1127.91345214844,0.0,0.0,0.0,0.0,5.0,4.5,-902.330749511719,0.0,0.0,0.0,20.0,338.374053955078,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,,0.0,3.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,12.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,2.73203825950623,0.0,0.948683321475983,0.0,0.0,0.0,4.05000019073486,0.0,0.0,0.0,0.0,46.0090942382812,0.0,0.0,0.0,0.0,33.2377510070801,0.0,0.0,10.6468143463135,0.0,16.0,0.0,0.0,15.4143323898315,0.0,0.0,0.5,0.0,0.0,0.0,15.0307598114014,0.0,0.0,0.0,0.0,14.0874357223511,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,5.0,,1.0,20.2299995422363,,0.0,,0.0,,0.333333343267441,0.0549920089542866,0.0,0.0,6.08364343643188,,5.14285707473755,5.11288404464722,-0.0175801925361156,3.04182171821594,,0.0,30.0,-0.00918847601860762,3.3938467502594,0.0,0.0,0.40824830532074,2.34375,,0.0,0.0,0.288675129413605,0.433012694120407,1.5,-0.000699272553902119,2.74318218231201,0.0320750139653683,0.0,0.40824830532074,-2.80631793430075e-05,1.89384686946869,0.0143443830311298,0.0,45.0,0.086066298186779,0.0,1.30671286582947,0.0,0.0,0.0745356008410454,0.0,5.0,,0.901047587394714,0.0,0.0573775321245193,,0.20412415266037,0.0,0.0,0.0,0.0,0.102062076330185,0.0,,0.102062076330185,0.459348291158676,,0.0,0.0,0.0,0.0,,0.0,0.0,3.80735492706299,3.83396482467651,,2.13429045677185,,1.33554911613464,0.0,127.01000213623,0.0745356008410454,0.756193578243256,0.0,0.0,7.77446889877319,0.0,0.0,0.0,0.427994102239609,7.33209180831909,0.0,0.0,8.66418361663818,0.0,42.0,,0.242140486836433,270.770050048828,0.0,5.66418409347534,0.25,0.0,,0.0286887660622597,280.435668945312,0.0,1.33209192752838,0.0,0.0,309.035888671875,,0.0,0.0,,0.0,,183.180419921875,0.0,,28.9534301757812,0.0,6.0,0.0,0.0,0.0,,,0.0,
+InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,1.0,0.11546678841114,0.0,0.0,0.0,0.0,3.0,2.70710682868958,-0.0575265251100063,0.0,0.0,0.0,6.0,-0.000206869022804312,1.41421353816986,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.661064982414246,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,2.91117453575134,0.0,1.20558726787567,0.0,0.439155042171478,0.0,2.01999998092651,0.0,0.0,0.0,0.0,46.6180801391602,0.0,0.0,0.0,0.0,7.81886053085327,0.0,0.0,7.75825214385986,0.0,4.0,0.0,0.0,73.8623504638672,0.0,0.0,0.5,0.0,0.0,0.0,51.1632652282715,0.0,0.0,0.0,0.0,20.2006053924561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1H3,46.0,0.0,6.0,95.9700012207031,0.0,0.0,1.0,0.0,3.0,1.0,1.05155885219574,1.0,2.0,5.83003234863281,0.0,26.2539024353027,22.4743270874023,-0.558466255664825,17.3613338470459,0.0,0.0,150.0,0.0591758377850056,14.0230941772461,1.48112416267395,0.0,5.52587032318115,11.7438020706177,0.0,0.0,0.0,3.24673223495483,7.19236278533936,7.82840251922607,0.220341101288795,13.5483522415161,0.0481125228106976,0.288675129413605,9.98253154754639,-0.616881966590881,9.75496673583984,0.0817336365580559,0.838727176189423,737.0,1.33146333694458,1.19526600837708,7.43822765350342,0.0,0.144337564706802,1.50493860244751,2.51648926734924,6.0,0.0,5.98611402511597,0.0,1.65050780773163,1.0,3.86503672599792,0.0,0.0,2.7624499797821,0.0,0.136082768440247,1.0,0.0,0.276854544878006,0.707259595394135,0.0,0.0,2.0,0.0,7.40534687042236,0.0,0.0,1.52960360050201,5.90689039230347,15.9510536193848,0.0,8.56147193908691,0.0,5.96944141387939,0.0,1066.11999511719,0.782682538032532,3.79345273971558,0.0,0.608220219612122,48.0001564025879,0.0,0.0134987309575081,0.0,2.41224527359009,38.6269454956055,0.115710437297821,0.0,60.7958450317383,0.00449957698583603,2719.0,0.0,1.51451098918915,1492.07922363281,0.0,63.0229530334473,0.5,0.0,0.0,0.757214725017548,1724.41589355469,0.0,60.5966949462891,2.0,0.423099100589752,2355.9091796875,0.0,0.0,0.0,4.0,4.0,3.0,2448.91479492188,1.14099156856537,0.0,2200.4296875,1.00009059906006,10.0,0.0666666701436043,0.0,2.0,0.0,0.0,0.0,0.0
+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%2C1H3,30.0,1.0,4.0,40.5800018310547,0.0,0.0,0.0,0.0,3.0,1.0,0.483245104551315,1.0,0.0,16.9528312683105,0.0,18.7810649871826,16.614673614502,-0.255950272083282,15.897159576416,0.0,0.0,118.0,-0.0325442887842655,11.7928266525269,0.0,0.0,2.02338242530823,10.222222328186,0.0,0.0,0.0,1.10517168045044,2.94320964813232,6.68244552612305,0.085862934589386,10.0487499237061,0.0846979916095734,0.0,3.75519585609436,-0.147970616817474,7.8858995437622,0.0459180399775505,0.0,638.0,0.594517946243286,0.0,6.28005695343018,0.0,0.0,0.725646257400513,0.0,13.0,0.0,5.14185523986816,0.0,0.755476355552673,0.0,2.82764840126038,0.0,0.0,1.98469686508179,0.0,0.287457466125488,0.0,0.0,0.262188702821732,0.917396247386932,0.0,0.0,0.0,0.0,2.21892499923706,0.0,0.0,0.0,5.58496236801147,13.4619693756104,0.0,7.82900428771973,0.0,5.29396677017212,0.0,1473.0400390625,0.423495441675186,3.24703359603882,0.0,0.608220219612122,26.6833953857422,0.0,0.0,0.0,2.09905982017517,28.3249225616455,0.0,0.0,37.2067565917969,0.0,1693.0,0.0,1.38088130950928,1299.77062988281,1.0,34.0956687927246,0.5,0.0,0.0,0.580627024173737,1444.0517578125,0.0,27.3249225616455,2.0,0.335092395544052,1817.96533203125,0.0,0.0,0.0,0.0,2.0,0.0,1673.28503417969,2.22053337097168,0.0,1398.55725097656,1.32820665836334,15.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0
+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%2C1H3,31.0,0.0,3.0,52.5999984741211,0.0,0.0,0.0,0.0,2.0,1.0,0.550307333469391,1.0,2.0,16.0009994506836,0.0,19.3263893127441,16.4933528900146,-0.373200178146362,16.7202339172363,0.0,0.0,108.0,0.20719438791275,11.2195453643799,0.0,0.0,2.37849545478821,10.7799997329712,0.0,0.0,0.0,0.947694182395935,3.67015910148621,6.42804956436157,-0.0427294597029686,9.14390182495117,0.0598527938127518,0.0,5.07293701171875,-0.318189740180969,7.35468292236328,0.050458237528801,0.248005643486977,492.0,0.689586639404297,0.200000002980232,5.72011423110962,0.0,0.0,0.850783288478851,1.26491105556488,9.0,0.0,4.47736597061157,0.0,0.878518044948578,0.0,2.55774283409119,0.0,0.0,1.6691118478775,0.0,0.185395404696465,0.0,0.0,0.168393835425377,0.766145646572113,0.0,0.0,3.0,0.0,4.32963848114014,0.0,0.0,0.0,5.52356195449829,13.1575727462769,0.0,7.69254112243652,0.0,5.09678745269775,0.0,1430.0400390625,0.34552201628685,3.31069374084473,0.0,0.200000002980232,26.0978755950928,0.0,0.0,0.0,2.02693772315979,25.9925518035889,0.0448895953595638,0.0,33.5414886474609,0.0,1340.0,0.0,1.26641654968262,1245.00085449219,0.0,35.317195892334,0.5,0.0,0.0,0.595686554908752,1384.1923828125,0.0,34.645565032959,2.0,0.328884333372116,1746.57409667969,0.0,0.0,0.0,2.0,3.0,0.0,1744.67468261719,1.88038718700409,0.0,1535.60217285156,0.70085734128952,9.0,0.0,2.0,4.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,7.0,,1.0,0.0,,0.0,,0.0,,0.666666686534882,0.00121357454918325,1.0,0.0,7.73231601715088,,6.125,5.81999111175537,-0.000279268540907651,3.96540641784668,,0.0,34.0,-0.000278649618849158,3.9318516254425,0.0,0.0,0.492799282073975,3.11111116409302,,0.0,0.0,0.20412415266037,0.594861328601837,1.79999995231628,-4.63812102680095e-05,2.91228413581848,0.0320750139653683,0.0,0.492799282073975,-2.44767352342024e-06,2.30209517478943,0.0226804614067078,0.0,60.0,0.253933906555176,0.0,1.59538793563843,0.0,0.0,0.253933906555176,0.0,5.0,,1.10517168045044,0.0,0.169289261102676,,0.348461717367172,0.0,0.0,0.144337564706802,0.0,0.102062076330185,0.0,,0.0721687823534012,0.847206711769104,,0.0,1.0,0.0,0.0,,0.0,0.0,4.0,5.09385824203491,,2.97134375572205,,1.83915197849274,0.0,268.0,0.117851130664349,1.25107300281525,0.0,0.0,8.0,,0.0,0.0,0.713712811470032,8.0,0.0,0.0,9.0,0.0,64.0,,0.407100260257721,380.579162597656,0.0,7.0,0.400000005960464,0.0,,0.123928338289261,395.764465332031,0.0,3.0,0.0,0.0453609228134155,444.308013916016,,0.0,0.0,,1.0,,321.839263916016,2.00414514541626,,118.681030273438,0.5,5.0,0.0,1.0,1.0,,,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%2C1H3,35.0,0.0,4.0,,0.0,0.0,0.0,0.0,1.0,0.428571432828903,0.460017919540405,1.0,1.0,12.6762380599976,0.0,19.3263893127441,16.8196258544922,-0.217294499278069,19.0980911254883,0.0,0.0,112.0,0.0593535155057907,10.9692344665527,0.0,0.0,2.87188720703125,9.474609375,3.0,0.0,0.0,1.61520767211914,5.10298681259155,6.09418296813965,-0.117039069533348,9.8835334777832,0.020833333954215,0.0,6.22625827789307,0.107999637722969,7.27757406234741,0.0437819585204124,0.212690398097038,392.0,1.04144847393036,0.92028933763504,6.30724716186523,0.0,0.0,1.39559316635132,0.970983564853668,2.0,0.0,4.09960126876831,0.0,1.48693943023682,0.0,3.33329963684082,0.0,0.0,1.81424129009247,0.0,0.0555555559694767,0.0,0.0,0.182469829916954,0.6515052318573,0.0,0.0,2.0,0.0,6.89726161956787,0.0,0.0,0.0,5.52356195449829,13.6243925094604,0.0,8.40971183776855,0.0,6.39900779724121,0.0,1994.05004882812,0.64108020067215,4.32777738571167,0.0,0.0,26.8723449707031,0.0,0.0,0.0,3.05996179580688,25.9925518035889,0.052069615572691,0.0,36.0953903198242,0.0,1150.0,0.0,1.96998369693756,1420.81787109375,2.0,39.317195892334,0.300000011920929,0.0,0.0,1.34899568557739,1595.26159667969,0.0,45.3047866821289,1.0,0.786048769950867,2066.02978515625,0.0,0.0,0.0,1.0,1.0,0.0,2217.919921875,1.95609426498413,0.0,2230.19287109375,1.86484360694885,4.0,0.0,10.0,8.0,0.0,0.0,0.0,0.0
+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%2C1-5H3,30.0,0.0,6.0,27.9599990844727,0.0,0.25,0.0,1.0,0.0,1.0,0.221172869205475,5.0,0.0,6.14065170288086,0.0,18.3402652740479,16.1125202178955,-0.186606049537659,12.7102041244507,0.0,0.0,108.0,0.165028631687164,10.4523973464966,0.0,0.0,3.12910223007202,8.74089527130127,0.0,0.0,0.0,1.67076325416565,4.07780075073242,5.86419773101807,-0.158543229103088,9.57104778289795,0.0481125228106976,0.0,5.09798383712769,0.112170286476612,7.27881050109863,0.117741622030735,0.235702261328697,493.0,1.28525996208191,0.0,5.45541572570801,0.0,0.0,1.47128522396088,0.0,6.0,0.0,4.05596828460693,0.0,1.49078774452209,0.0,2.72839641571045,0.0,0.0,1.20028328895569,0.0,0.136082768440247,0.0,0.0,0.368390560150146,0.833385229110718,0.0,2.0,4.0,0.0,3.27389073371887,1.0,0.0,0.0,5.45943164825439,13.9604425430298,0.0,7.40329027175903,0.0,5.73448991775513,0.0,1654.03002929688,0.900179088115692,3.46250462532043,0.0,0.0,23.079963684082,0.0,0.0,0.0,2.23682713508606,24.1632976531982,0.0745356008410454,0.0,32.3847160339355,0.0,1261.0,0.0,1.2901850938797,1387.87707519531,0.0,31.9942226409912,0.5,0.0,0.0,0.725323855876923,1542.56420898438,1.29685282707214,24.3570995330811,0.0,0.209164381027222,2000.84338378906,0.0,0.0,0.0,0.0,4.0,0.0,1882.27136230469,7.77146196365356,0.0,1428.86767578125,6.40648508071899,8.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0
+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%2C1-2H3,43.0,0.0,4.0,,0.0,0.0,2.0,1.41421353816986,1.0,0.857142865657806,0.886712074279785,2.0,2.0,1.57780849933624,0.0,22.2908096313477,19.5934944152832,-0.559253811836243,11.0652961730957,0.0,0.0,132.0,0.29700893163681,12.1668100357056,0.0,0.0,5.29610776901245,9.46745586395264,0.0,0.0,0.0288675129413605,2.25423812866211,8.33028793334961,5.09342575073242,-0.28104293346405,11.386176109314,0.0925863832235336,0.0,11.1513414382935,0.130621001124382,9.14730930328369,0.147609978914261,0.768694400787354,526.0,1.94238328933716,0.111111111938953,7.57652282714844,0.0,0.0,2.34762477874756,0.471404522657394,2.0,0.0,5.15545129776001,0.0,2.77377724647522,0.0,3.44541645050049,0.078567422926426,0.0,2.49416971206665,0.5,0.303412228822708,0.0,0.0,0.617656052112579,0.738881707191467,1.0,0.0,1.0,0.0,10.0921936035156,2.0,0.0,0.0,5.70043992996216,15.3218173980713,0.0,8.43720054626465,0.0,6.36074876785278,0.0,1199.10998535156,1.00164437294006,4.33819580078125,0.0,0.0,49.3350105285645,0.0,0.0,0.0,2.88491129875183,35.3342971801758,0.207344710826874,0.0,55.9228210449219,0.0,1687.0,0.0,1.86367797851562,1594.91943359375,3.0,64.8817825317383,0.461538463830948,0.0,0.0,0.98779582977295,1875.72497558594,0.0833333358168602,67.1819458007812,1.0,0.587563931941986,2650.70825195312,0.0,0.0,0.0,2.0,4.0,3.0,2735.28344726562,1.50225532054901,0.0,2494.30322265625,3.23540425300598,5.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0
+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%2C1-5H3,43.0,0.0,3.0,,0.0,0.25,0.0,1.0,3.0,1.0,0.625993251800537,5.0,1.0,11.0891923904419,0.0,25.6198348999023,22.4325103759766,-0.283996939659119,16.3088397979736,0.0,0.0,158.0,-0.0151806613430381,14.7261657714844,1.23731684684753,0.0,4.28997325897217,11.9234399795532,0.0,0.0,0.0430331490933895,3.11484742164612,6.93486785888672,8.06584358215332,-0.102268852293491,14.0650482177734,0.188332498073578,0.353553384542465,8.57505989074707,0.0556135140359402,10.1158876419067,0.204523503780365,0.365856766700745,924.0,1.81360375881195,0.0,8.48501682281494,0.0,0.0,2.34572005271912,0.543690204620361,9.0,0.0,6.22382640838623,0.0,2.44044899940491,0.0,3.89522290229797,0.078567422926426,0.0,2.68826079368591,0.0,0.453641355037689,1.0,0.0,0.590638935565948,0.900187373161316,1.0,1.0,2.0,2.0,4.62200021743774,1.0,0.0,1.00445079803467,5.95419645309448,18.7400798797607,0.0,10.412296295166,0.0,8.65423011779785,0.0,3166.07006835938,1.89100027084351,4.82290697097778,0.0,0.400594353675842,35.1778411865234,0.0,0.20412415266037,0.0,3.28390169143677,36.5707473754883,0.12015949934721,0.0,51.9783363342285,0.0,3340.0,0.0,2.03958749771118,1874.20678710938,3.0,49.0339584350586,0.5,0.0,0.0,0.955175757408142,2135.89038085938,1.42173683643341,46.5877494812012,2.0,0.522760212421417,2886.197265625,0.0,0.0,0.0,1.0,6.0,0.0,2660.28442382812,6.40968894958496,0.0,2360.06176757812,5.37931966781616,10.0,1.76585781574249,1.0,1.0,1.0,0.0,0.0,0.0
+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%29,31.0,0.0,4.0,87.1399993896484,0.0,0.25,0.0,0.0,0.0,0.800000011920929,0.669961452484131,3.0,1.0,0.333333343267441,0.0,18.0499992370605,15.7151784896851,-0.306460589170456,5.9111213684082,0.0,0.0,102.0,-0.213711097836494,8.93735885620117,0.447213590145111,0.0,6.36481714248657,6.40582704544067,1.0,0.0,0.0,3.42009282112122,5.76384973526001,4.76470565795898,0.20729586482048,9.91368865966797,0.020833333954215,0.426776707172394,7.62014389038086,0.0475256852805614,6.53552770614624,0.0614002831280231,2.04636240005493,280.0,1.5284651517868,0.595275402069092,4.00502729415894,0.0,1.13388347625732,1.51105725765228,0.0,2.0,0.0,3.41095876693726,0.0,1.87703907489777,0.0,2.04468035697937,0.0,0.0,1.35135185718536,0.0,0.0555555559694767,1.0,0.0,0.189678534865379,0.691987335681915,1.0,0.0,2.0,0.0,4.32963848114014,0.0,0.0,1.04397451877594,5.32192802429199,11.3666276931763,0.0,6.21756982803345,0.0,5.10458946228027,0.0,709.090026855469,1.05971682071686,2.9913158416748,0.0,0.0,33.6772689819336,0.0,0.0595393516123295,0.0,1.79952001571655,31.4720516204834,0.185758993029594,0.0,51.273250579834,0.0289427321404219,804.0,0.0,1.24403214454651,1220.27478027344,0.0,45.5094223022461,0.444444447755814,0.0,0.0,0.64859277009964,1399.18811035156,0.577757060527802,34.4396209716797,1.0,0.346795320510864,1991.07641601562,1.0,0.0,0.0,2.0,3.0,3.0,1965.10925292969,2.00414514541626,0.0,1605.30102539062,5.36573028564453,4.0,0.458566069602966,0.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,6.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,1.0,0.0844352319836617,2.0,0.0,0.5,0.0,7.0,5.91421365737915,-0.0301410686224699,0.0,0.0,0.0,28.0,-0.0126671520993114,3.12132024765015,2.0,0.0,1.70710682868958,2.34375,1.0,1.0,0.0,1.20710682868958,1.0,2.66666674613953,0.000635935924947262,2.87132024765015,0.0,0.25,0.0,-4.53322791145183e-05,1.91421353816986,0.0,0.0,34.0,0.626202881336212,0.0,0.25,0.0,0.0,0.272406101226807,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.770095646381378,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,3.80735492706299,4.73167085647583,0.0,2.32294201850891,0.0,1.77174508571625,0.0,214.009994506836,0.525750935077667,0.999393343925476,0.0,0.0,7.77446889877319,0.0,0.079056940972805,0.0,0.102062076330185,6.33209180831909,0.0,0.0,8.99627590179443,0.0,44.0,0.0,0.0,256.9697265625,0.0,6.66418409347534,0.5,1.0,0.0,0.0,253.423736572266,0.908560276031494,1.0,0.0,0.0,292.965393066406,0.0,0.0,1.0,0.0,2.0,0.0,174.417388916016,3.30192732810974,0.0,24.9295864105225,0.0,0.0,1.88988161087036,1.0,1.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,22.0,0.0,0.0,,0.0,1.0,0.0,0.81649661064148,0.0,0.75,0.268598765134811,4.0,1.0,0.0,1.0,12.0714282989502,10.930721282959,-0.130628883838654,0.0,0.0,0.0,70.0,-0.0144954202696681,6.37522745132446,0.0,0.0,3.39415693283081,4.24489784240723,0.0,0.0,0.0,2.03544330596924,5.17769384384155,2.53439998626709,-0.0335677973926067,6.43642997741699,0.0186339002102613,0.288675129413605,6.40128183364868,0.0521466694772243,4.69280290603638,0.0505042672157288,0.628930926322937,144.0,1.90344846248627,0.0,3.51274609565735,0.0,0.117851130664349,2.20140957832336,0.0,0.0,0.0,2.06527900695801,0.0,2.22962236404419,0.0,1.25112187862396,0.0,1.0,0.874857902526855,0.0,0.0555555559694767,1.0,0.0,0.17817260324955,0.78235524892807,2.0,0.0,0.0,0.0,1.65096366405487,1.0,0.0,1.5,4.80735492706299,9.81225776672363,0.0,5.78068113327026,0.0,5.33920860290527,0.0,842.059997558594,1.72354829311371,2.98600840568542,0.577350258827209,0.0,22.3421745300293,1.0,0.288675129413605,1.0,1.82686865329742,19.0563793182373,0.292894273996353,0.0,27.6357707977295,0.0721687823534012,284.0,0.0,1.01926302909851,1007.70196533203,2.0,31.883472442627,0.428571432828903,0.0,0.0,0.72777646780014,1140.0166015625,1.60356748104095,25.6315822601318,1.0,0.466049015522003,1578.50500488281,0.0,0.0,0.0,1.0,3.0,0.0,1519.49462890625,0.0,0.0,1103.51623535156,3.77047395706177,0.0,2.55577230453491,1.0,0.0,0.0,0.0,0.0,0.0
+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,40.0,0.0,7.0,127.449996948242,0.0,0.0,0.0,0.0,1.0,1.0,0.730861186981201,0.0,1.0,2.60102272033691,0.0,16.84375,16.0161437988281,-0.126953318715096,15.9185342788696,0.0,0.0,120.0,-0.251307457685471,10.3799180984497,0.0,0.0,4.74640226364136,6.48148155212402,5.0,0.0,0.0,1.96120929718018,7.5570855140686,3.16534781455994,-0.146527543663979,10.0367803573608,0.0618999414145947,0.0,11.1309700012207,0.230812728404999,8.61163425445557,0.11434417963028,0.62265956401825,368.0,1.31305491924286,2.4663667678833,7.13195848464966,0.0,0.0,1.70420050621033,1.41714465618134,5.0,0.0,5.547278881073,0.0,2.05662989616394,0.0,4.11344289779663,0.0,0.0,2.80223941802979,0.0,0.168957859277725,0.0,0.0,0.533011436462402,,0.0,0.0,0.0,2.0,15.1241436004639,0.0,0.0,0.0,5.45943164825439,11.0940160751343,0.0,6.34999465942383,0.0,4.93372344970703,0.0,834.070007324219,0.687337934970856,3.44985365867615,0.0,0.0,27.4212837219238,0.0,0.0,0.0,2.38159418106079,26.6567363739014,0.115376368165016,0.0,41.3134727478027,0.0,986.0,0.0,1.62139940261841,1322.07177734375,2.0,48.6331558227539,0.5,0.0,0.0,0.926616668701172,1593.6826171875,0.0,44.1858177185059,0.0,0.529114484786987,2329.41552734375,0.0,0.0,0.0,1.0,0.0,0.0,2463.5390625,0.0,0.0,2039.6943359375,0.0,1.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0
+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%29,25.0,0.0,4.0,112.360000610352,0.0,0.0,0.0,0.0,0.0,0.5,0.214048847556114,1.0,1.0,0.5,0.0,14.0625,12.4556655883789,-0.0482692793011665,5.67623996734619,0.0,0.0,78.0,0.0228537023067474,7.34111166000366,0.0,0.0,3.47864675521851,5.55765581130981,1.0,0.0,0.0,1.63128232955933,4.55761384963989,3.25,0.0647455826401711,7.15036106109619,0.020833333954215,0.0,6.33161878585815,-0.147315219044685,5.15594100952148,0.0498838983476162,0.595967054367065,158.0,0.9360431432724,2.07621812820435,3.84511208534241,0.0,0.0,1.07178688049316,0.0,2.0,0.0,2.87405204772949,0.0,1.15734958648682,2.0,2.1725332736969,0.0,0.0,0.786863386631012,0.25,0.0555555559694767,0.0,0.0,0.151780605316162,0.655240595340729,0.0,0.0,2.0,0.0,5.45069169998169,0.0,0.0,0.0,5.0,8.12933444976807,0.0,4.05581760406494,0.0,3.00028252601624,0.0,289.079986572266,0.46669140458107,2.02767515182495,0.0,0.0,20.9523086547852,0.0,0.0,0.400000005960464,1.22511601448059,19.0445117950439,0.107677571475506,0.0,27.5937900543213,0.0,408.0,0.0,0.715298771858215,737.714416503906,0.0,29.4842166900635,0.333333343267441,0.0,1.0,0.334464758634567,857.123779296875,0.0,28.8404808044434,1.0,0.112344652414322,1187.60485839844,0.0,0.0,0.0,4.0,1.0,0.0,1204.37585449219,0.666666686534882,0.0,920.047607421875,2.30526971817017,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,18.0,0.0,0.0,86.7099990844727,1.0,0.0,0.0,0.0,1.0,1.0,0.284359306097031,5.0,0.0,0.56462162733078,2.0,15.0,11.8973407745361,-0.241308927536011,2.21041893959045,0.0,0.0,64.0,0.20266580581665,6.9696741104126,0.0,0.0,2.12605309486389,7.30246925354004,0.0,0.0,0.0,1.50412690639496,3.61805701255798,6.22222232818604,-0.098823457956314,5.99574851989746,0.0,0.176776692271233,3.96677088737488,-0.0204157624393702,3.92992234230042,0.0,0.0,164.0,3.26287221908569,0.0,2.86220788955688,0.0,0.0,5.44970560073853,0.5,0.0,0.0,1.53402709960938,0.0,6.20048666000366,0.0,0.853501558303833,0.0,0.0,0.34552201628685,0.0,0.0,0.0,0.0,0.0,0.897683024406433,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,4.90689039230347,12.2131633758545,0.0,7.98739242553711,0.0,7.9396915435791,0.0,1159.05004882812,2.09599328041077,6.1216926574707,0.0,0.0,34.4548568725586,0.0,0.16778901219368,0.0,5.14186000823975,34.3120613098145,0.0,0.0,46.8755722045898,0.0,386.0,0.0,3.25746941566467,1027.95495605469,2.0,37.5733680725098,0.5,0.0,0.0,2.11401557922363,1107.3515625,1.74896919727325,36.1652183532715,0.0,1.00390303134918,1335.33129882812,0.0,0.0,0.0,1.0,6.0,0.0,1297.45678710938,4.15736055374146,0.0,1253.4677734375,3.19577169418335,0.0,0.0,4.0,3.0,0.0,0.0,0.0,0.0
+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%29,36.0,0.0,4.0,107.699996948242,0.0,1.0,0.0,0.0,0.0,1.0,0.330427646636963,0.0,0.0,10.8801965713501,0.0,17.8111991882324,16.4493827819824,-0.121894910931587,17.2312812805176,0.0,0.0,122.0,-0.0595823004841805,10.9485082626343,0.0,0.0,4.14052724838257,7.48611116409302,2.0,0.0,0.0,2.38902163505554,5.68380975723267,4.34567880630493,-0.00379008566960692,10.5998106002808,0.0769646093249321,0.288675129413605,7.66769027709961,0.0678284093737602,8.17261028289795,0.103810988366604,0.652834713459015,453.0,1.33779466152191,1.5,6.48517751693726,0.0,0.144337564706802,1.52228581905365,0.0,10.0,0.0,5.40375137329102,0.0,1.74407553672791,0.0,3.66796112060547,0.0,0.0,2.82216215133667,0.0,0.225659012794495,0.0,0.0,0.366992384195328,0.789630770683289,0.0,0.0,2.0,0.0,5.63006162643433,0.0,0.0,0.0,5.52356195449829,12.245964050293,0.0,7.45955228805542,0.0,5.62574052810669,0.0,863.070007324219,0.790209114551544,3.73855066299438,0.0,0.0,32.9456062316895,0.0,0.0323152802884579,0.0,2.43786215782166,35.3634338378906,0.131484463810921,2.0,44.3205490112305,0.0107717597857118,1236.0,0.0,1.69425964355469,1611.57250976562,0.0,44.0454406738281,0.5,0.0,0.0,0.939475119113922,1881.17858886719,0.0,38.0454406738281,0.0,0.576150417327881,2662.93310546875,1.0,0.0,0.0,2.0,0.0,0.0,2637.3544921875,0.0,0.0,2147.30981445312,0.0,14.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,14.0,0.0,0.0,118.25,1.0,0.0,0.0,0.0,2.0,0.75,0.478371769189835,3.0,1.0,0.0,1.0,12.0,9.61288452148438,-0.358653157949448,1.0,0.0,0.0,50.0,0.239044800400734,5.57582759857178,0.0,0.0,2.32490611076355,5.61224508285522,1.0,0.0,0.0,1.215451836586,2.09136271476746,4.59183692932129,-0.154271006584167,4.5698618888855,0.0,0.176776692271233,1.24075376987457,-0.135061085224152,3.64472055435181,0.0,0.0,120.0,4.25147008895874,0.0,1.40253889560699,0.0,0.0,3.88547134399414,0.400000005960464,0.0,0.0,0.901047587394714,0.0,1.85276019573212,0.0,0.594861328601837,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.755408346652985,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.58496236801147,9.70916080474854,0.0,7.31228303909302,0.0,8.24953651428223,0.0,397.070007324219,2.26160097122192,6.72856330871582,0.0,0.5,32.5893135070801,0.0,0.335410207509995,0.0,3.07140851020813,30.6388301849365,0.0,0.0,38.5858688354492,0.0,218.0,0.0,1.79480946063995,666.173950195312,0.0,30.2580890655518,0.428571432828903,0.0,0.0,0.954594135284424,704.431762695312,0.516459047794342,17.4464111328125,1.0,0.212132036685944,833.663330078125,0.0,0.0,0.0,0.0,1.0,0.0,724.608337402344,0.825481832027435,0.0,475.894866943359,0.814325273036957,0.0,0.0,0.0,1.0,1.0,0.0,0.0,1.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,2.0,0.0,0.0,63.189998626709,0.0,0.5,0.0,0.0,0.0,0.5,0.155081227421761,0.0,1.0,1.0,0.0,4.16666650772095,4.40577745437622,-0.111370421946049,1.0,0.0,0.0,26.0,0.0383092723786831,2.8938467502594,0.0,0.0,0.40824830532074,1.63265311717987,0.0,0.0,0.0559016987681389,0.288675129413605,0.433012694120407,0.979591846466064,-0.00447946460917592,2.38962864875793,0.0750000029802322,0.0,0.0,0.0,1.64384686946869,0.0,0.0,29.0,0.212132036685944,0.0,1.12993609905243,0.0,0.0,0.224999994039536,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.733077883720398,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,4.20306777954102,0.0,2.31420826911926,1.0,1.55571103096008,0.0,114.029998779297,0.150000005960464,0.956023514270782,0.0,0.0,12.847728729248,0.0,0.0,0.0,0.597213566303253,8.33452606201172,0.0,0.0,11.9192867279053,0.0,26.0,0.0,0.150000005960464,306.804779052734,0.0,5.33957052230835,0.333333343267441,0.0,0.0,0.0,315.960357666016,0.0,0.0,0.0,0.0,352.726928710938,0.0,0.0,0.0,0.0,2.0,0.0,90.0037307739258,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,0.0
+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%29,15.0,0.0,1.0,97.7799987792969,0.0,0.5,0.0,0.0,0.0,1.0,0.183363944292068,0.0,2.0,9.56307411193848,0.0,13.0666666030884,11.0960121154785,-0.162602126598358,5.81609010696411,0.0,0.0,66.0,0.137566208839417,7.18154048919678,0.0,0.0,1.03950572013855,7.30246925354004,0.0,0.0,0.0,0.901047587394714,1.61026334762573,6.22222232818604,-0.115240670740604,6.1696605682373,0.0320750139653683,0.0,1.32316255569458,0.06144829839468,3.90781426429749,0.0226804614067078,0.0,235.0,0.330944657325745,0.0,3.15339183807373,0.0,0.0,0.378841519355774,0.0,5.0,0.0,1.91163158416748,0.0,0.292058408260345,0.0,1.05016076564789,0.0,0.0,0.652908384799957,0.0,0.102062076330185,0.0,0.0,0.0721687823534012,0.683828115463257,2.0,0.0,1.0,0.0,0.825481832027435,0.0,0.0,0.0,4.90689039230347,8.37831497192383,0.0,4.65646553039551,0.0,3.07605028152466,0.94494080543518,690.049987792969,0.252519905567169,1.8179452419281,2.38110160827637,0.0,16.7999401092529,1.0,0.0,0.0,1.15537774562836,16.1632976531982,0.0,0.0,20.3261127471924,0.0,450.0,0.0,0.664107263088226,780.186218261719,0.0,16.1632976531982,0.5,0.0,2.0,0.312156647443771,824.640808105469,0.0,15.1046934127808,0.0,0.160451516509056,956.5380859375,0.0,0.0,0.0,0.0,1.0,0.0,815.356872558594,0.0,0.0,658.674743652344,0.0,5.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,29.0,0.0,0.0,52.5999984741211,0.0,0.0,0.0,0.0,2.0,0.899999976158142,0.536209285259247,4.0,2.0,16.182544708252,0.0,26.0,19.6231098175049,-0.334569275379181,12.4563493728638,0.0,0.0,106.0,0.124197535216808,12.5656108856201,0.0,0.0,1.80209517478943,18.3673477172852,0.0,0.0,0.0,0.98559856414795,1.96531772613525,15.7526750564575,-0.0349373295903206,9.48250579833984,0.0,0.0,2.02986979484558,0.0354279801249504,6.8658275604248,0.0,0.0,720.0,1.03025674819946,0.142857149243355,4.40548419952393,0.0,0.0,1.02661406993866,1.06904494762421,0.0,0.0,3.22417974472046,0.0,0.912182211875916,0.0,2.0799458026886,0.0,0.0,1.09640455245972,0.0,0.0,0.0,0.0,0.0,0.90479439496994,0.0,0.0,0.0,2.0,1.06664621829987,0.0,0.0,0.0,5.70043992996216,17.6871891021729,0.0,10.8788709640503,0.0,7.40613651275635,0.0,3839.0400390625,0.526099443435669,5.05840015411377,0.0,0.142857149243355,29.0978755950928,0.0,0.0,0.0,2.90082335472107,26.9925518035889,0.0,0.0,31.5414905548096,0.0,2351.0,0.0,1.89997231960297,1303.87524414062,2.0,32.3209190368652,0.473684221506119,0.0,0.0,1.04085147380829,1337.68701171875,0.500584125518799,31.3209190368652,2.0,0.427991777658463,1472.62731933594,0.0,0.0,0.0,2.0,6.0,0.0,1475.82543945312,8.03979301452637,0.0,1392.97229003906,2.24943399429321,0.0,0.0,12.0,14.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,25.0,0.0,6.0,34.1399993896484,0.0,0.0,5.0,0.0,0.0,0.5,0.229722589254379,0.0,0.0,0.0,0.0,12.0714282989502,11.0414514541626,0.0272514652460814,0.0,0.0,0.0,70.0,-0.0752719342708588,6.37478542327881,0.0,0.0,3.83057880401611,4.24489784240723,0.0,0.0,0.0,1.4066948890686,6.0276346206665,2.02040815353394,-0.122439339756966,6.11695098876953,0.015625,0.0,8.44773578643799,-0.0322349928319454,5.3014235496521,0.0955731347203255,0.683855593204498,128.0,2.38675689697266,0.5,3.83057880401611,0.0,0.0,3.18857359886169,0.0,0.0,0.0,2.21158576011658,0.0,4.06783056259155,1.0,1.1485595703125,0.0,0.0,0.42459636926651,0.0,0.0370370373129845,0.0,0.0,0.206568524241447,0.47870260477066,0.0,0.0,0.0,0.0,9.1254653930664,0.0,0.0,0.0,4.80735492706299,9.93317699432373,0.0,4.92348861694336,0.0,4.0654501914978,0.0,14.0799999237061,0.801852881908417,3.62600493431091,0.0,0.0,54.4726943969727,0.0,0.0,0.0,2.02002215385437,25.0318050384521,0.394132077693939,0.0,42.2883987426758,0.0,268.0,0.0,1.01001107692719,1083.04675292969,0.0,81.9136734008789,0.333333343267441,0.0,0.0,0.458130538463593,1269.25231933594,0.0,78.7167434692383,0.0,0.13349212706089,1798.45141601562,0.0,0.0,0.0,2.0,0.0,0.0,1833.33618164062,0.0,0.0,1116.6455078125,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,28.0,0.0,4.0,,0.0,1.5,0.0,0.0,1.0,0.857142865657806,0.412265479564667,1.0,1.0,9.22886180877686,1.0,15.8790168762207,14.6564893722534,-0.400818735361099,12.3759098052979,0.0,0.0,108.0,0.360644429922104,10.2415151596069,0.0,0.0,2.47339200973511,7.51300716400146,1.0,0.0,0.0360843911767006,1.23438096046448,3.8482882976532,4.26035499572754,-0.303841650485992,9.02552795410156,0.113935373723507,0.0,4.91855812072754,0.231905117630959,7.34465789794922,0.153978303074837,0.0833333358168602,442.0,1.13754570484161,0.0,6.01191520690918,0.0,0.0,1.55003809928894,0.5,8.0,0.0,4.795569896698,0.0,1.71054637432098,0.0,3.18878483772278,0.096225045621395,0.0,2.48748064041138,0.0,0.374227613210678,0.0,0.0,0.487523853778839,0.82326328754425,2.0,0.0,0.0,0.0,4.70796251296997,0.0,0.0,0.0,5.39231729507446,12.2235727310181,0.0,7.26859760284424,0.0,5.57644748687744,0.0,1024.06005859375,0.657960414886475,3.97399973869324,0.0,0.0,29.7566547393799,0.0,0.0,0.0,2.89336085319519,28.3329582214355,0.020833333954215,0.0,41.305248260498,0.0,1035.0,0.0,2.03223919868469,1506.81665039062,1.0,37.171085357666,0.461538463830948,0.0,0.0,1.24576437473297,1748.44152832031,0.0,32.3316383361816,0.0,0.816305100917816,2365.98657226562,0.0,0.0,0.0,0.0,0.0,0.0,2143.92236328125,0.811975300312042,0.0,1800.95959472656,1.12478840351105,12.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,21.0,0.0,3.0,,0.0,0.0,5.0,0.0,1.0,0.75,0.352139979600906,0.0,0.0,3.5395290851593,0.0,12.4567470550537,11.9746913909912,-0.152213901281357,7.58543252944946,0.0,0.144337564706802,88.0,0.0288239698857069,7.30707883834839,4.30178546905518,0.174230858683586,2.71907210350037,4.03292179107666,0.0,0.0,0.0,2.89213728904724,5.12033081054688,3.02972650527954,-0.0950807183980942,8.21418285369873,0.239314198493958,0.45561546087265,7.11767816543579,0.0345759019255638,4.56915760040283,0.358774691820145,0.216506347060204,187.0,1.85770428180695,0.0,4.23251533508301,0.25,0.0510310381650925,3.40512537956238,0.0,3.0,0.0,3.02530527114868,0.321114271879196,4.19068765640259,0.0,1.53140902519226,0.0,0.0,0.905484139919281,0.0,0.451057553291321,2.0,0.0,0.719786286354065,0.635616838932037,0.0,0.0,1.0,1.0,1.5,0.0,0.0,2.02581882476807,5.0,11.7239799499512,0.0,6.37024402618408,0.0,7.12198448181152,0.0,336.059997558594,2.92533493041992,3.06044721603394,0.0,0.0,55.3382377624512,0.0,0.56646341085434,0.0,2.68509030342102,27.4228706359863,0.0897791907191277,0.0,61.4646072387695,0.0170103460550308,422.0,0.0,1.65385806560516,1275.19543457031,0.0,35.6584358215332,0.428571432828903,0.0,0.0,0.713439524173737,1500.52685546875,0.0,59.6902694702148,0.0,0.465789467096329,1943.4736328125,0.0,0.0,0.0,0.0,2.0,0.0,1755.93395996094,0.0,0.0,1671.271484375,0.0,5.0,0.0,1.0,2.0,0.0,0.0,0.5,0.0
+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%29,26.0,0.0,3.0,82.6699981689453,1.0,0.0,0.0,0.0,2.0,1.0,0.444013297557831,5.0,0.0,1.93097877502441,1.0,17.0526313781738,14.4662551879883,-0.440693289041519,6.11400985717773,0.0,0.0,90.0,0.405420958995819,8.8979959487915,0.0,0.0,2.866854429245,7.69526624679565,0.0,0.0,0.0,1.9415180683136,5.26436519622803,5.47919130325317,-0.176020309329033,8.18744468688965,0.0240562614053488,0.176776692271233,5.40619039535522,-0.0648840069770813,5.51601457595825,0.0633399710059166,0.117851130664349,289.0,1.48969662189484,0.0,4.93580198287964,0.0,0.0,2.05764985084534,1.0,3.0,0.0,2.7502920627594,0.0,1.73209011554718,0.0,2.05519866943359,0.0,0.0,1.06612694263458,0.0,0.0680413842201233,0.0,0.0,0.164266422390938,0.945673823356628,1.0,0.0,1.0,0.0,1.89484846591949,0.0,0.0,0.0,5.24792766571045,13.1371536254883,0.0,7.87600564956665,0.0,5.69394445419312,0.0,1339.06005859375,0.891286194324493,3.67634153366089,0.0,0.5,33.4615631103516,0.0,0.0228331927210093,0.0,2.59409713745117,32.4831008911133,0.102062076330185,0.0,39.388542175293,0.0,738.0,0.0,1.21840238571167,1049.50805664062,1.0,42.2247505187988,0.5,0.0,0.0,0.812628924846649,1150.36511230469,1.52452218532562,36.9753074645996,0.0,0.385160058736801,1488.306640625,0.0,0.0,0.0,1.0,5.0,0.0,1451.59204101562,4.24505424499512,0.0,1271.87658691406,4.96909332275391,5.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,54.0,0.0,6.0,71.3499984741211,0.0,0.0,1.0,0.0,2.0,1.0,0.858286559581757,2.0,1.0,14.5121641159058,0.0,29.5544185638428,25.5872116088867,-0.442383587360382,24.5746726989746,0.0,0.0,178.0,-0.0672165527939796,16.5787372589111,1.45966744422913,0.0,5.99612665176392,13.6930475234985,0.0,1.0,0.0,3.35943198204041,8.18830871582031,8.77198314666748,0.291839957237244,15.6707019805908,0.0839090570807457,0.288675129413605,10.7099618911743,-0.322464466094971,11.8141860961914,0.0918058082461357,0.866504967212677,1011.0,1.99712836742401,0.0,9.32054233551025,0.0,0.144337564706802,2.18428802490234,0.534522473812103,12.0,0.0,7.36962747573853,0.0,2.40214872360229,0.0,4.78556680679321,0.0,0.0,3.23324394226074,0.0,0.253436774015427,1.0,1.0,0.329381465911865,0.787920832633972,1.0,0.0,2.0,1.0,10.8246412277222,0.0,0.0,1.68768727779388,6.12928295135498,19.5999984741211,0.0,11.022518157959,0.0,8.39924049377441,0.0,2291.09008789062,1.20931839942932,5.33173513412476,0.16666667163372,0.200000002980232,50.2622680664062,0.0,0.0134987309575081,0.0,3.43300366401672,42.8561096191406,0.199823915958405,0.0,66.4170913696289,0.00449957698583603,4160.0,0.0,2.23324537277222,2124.35913085938,3.0,69.3166122436523,0.5,1.0,0.0,1.20035684108734,2447.35620117188,0.5,66.4940414428711,1.0,0.622400879859924,3305.8134765625,0.0,0.0,0.0,1.0,3.0,3.0,3428.24951171875,3.13917946815491,0.0,3203.98608398438,4.68361234664917,16.0,0.25,2.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,31.0,0.0,1.0,39.439998626709,,0.0,,0.0,,0.875,0.443552732467651,4.0,2.0,11.5209045410156,,19.7530860900879,18.0267333984375,-0.235689505934715,15.2958040237427,0.0,0.16666667163372,132.0,0.0590870305895805,11.8750476837158,1.40460789203644,0.512891709804535,3.77821469306946,8.34714031219482,,0.0,0.475270658731461,2.38108277320862,5.55375480651855,5.04166650772095,-0.121481396257877,11.4226684570312,0.640454173088074,0.16666667163372,6.86221694946289,0.134320378303528,8.3823709487915,0.656903982162476,0.282117545604706,622.0,2.52641367912292,0.0,6.8114652633667,0.16666667163372,0.136082768440247,2.84829187393188,0.577350258827209,5.0,0.0,5.10267877578735,0.547409534454346,3.06349778175354,0.0,2.94622039794922,0.614044845104218,1.0,1.96376800537109,0.0,1.20906007289886,1.0,0.0,1.42517483234406,0.827167689800262,0.0,1.0,2.0,3.0,5.31624794006348,0.0,0.0,2.38249540328979,5.64385604858398,15.8266744613647,,9.34814643859863,,8.44567012786865,0.0,2649.03002929688,1.86685609817505,5.44218969345093,0.0,0.25,27.3234062194824,0.0,0.16666667163372,0.0,3.73289752006531,28.6604595184326,0.193447262048721,0.0,38.7670211791992,0.096225045621395,1786.0,0.0,2.50396299362183,1549.29528808594,4.0,33.988826751709,0.466666668653488,0.0,0.0,1.29267776012421,1802.11047363281,1.62865054607391,35.0953903198242,1.0,0.730247676372528,2282.83447265625,,0.0,0.0,,6.0,,1956.80554199219,4.50471115112305,,1857.62939453125,6.24484920501709,6.0,2.0,3.0,4.0,0.0,,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%29,32.0,0.0,4.0,,0.0,1.5,0.0,0.0,1.0,0.857142865657806,0.479863971471786,1.0,1.0,9.22886180877686,0.0,16.84375,15.5267333984375,-0.40420737862587,12.3759098052979,0.0,0.0,114.0,0.343611121177673,10.6690349578857,0.0,0.0,3.20671892166138,7.71349859237671,1.0,0.0,0.0360843911767006,1.35191607475281,4.80364608764648,4.11033010482788,-0.302956193685532,9.43705081939697,0.113935373723507,0.0,6.30893564224243,0.202382758259773,8.02217483520508,0.133903786540031,0.27578341960907,461.0,1.26727521419525,0.111111111938953,6.36507511138916,0.0,0.0,1.64169728755951,0.471404522657394,8.0,0.0,5.01712369918823,0.0,1.8169618844986,0.0,3.36748886108398,0.096225045621395,0.0,2.63830661773682,0.0,0.374227613210678,0.0,0.0,0.465451836585999,0.920079469680786,2.0,0.0,0.0,0.0,4.70796251296997,0.0,0.0,0.0,5.45943164825439,12.2741861343384,1.0,7.26495885848999,0.0,5.42807340621948,0.0,1059.06994628906,0.62724781036377,3.94584107398987,0.0,0.0,31.5311241149902,0.0,0.0,0.0,2.73677349090576,31.8893566131592,0.0798326954245567,0.0,43.9694328308105,0.0,1138.0,0.0,1.86054420471191,1641.39990234375,1.0,42.4994506835938,0.461538463830948,0.0,0.0,1.09915542602539,1923.25390625,0.0,37.6600074768066,0.0,0.714479506015778,2661.39819335938,0.0,0.0,0.0,1.0,0.0,0.0,2538.46484375,0.811975300312042,0.0,2149.54321289062,1.12478840351105,12.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+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%29,17.0,0.0,2.0,49.6599998474121,0.0,0.0,1.0,0.0,0.0,0.800000011920929,0.319087892770767,1.0,2.0,4.25141477584839,0.0,12.0714282989502,10.5520420074463,-0.115065261721611,9.17985534667969,0.0,0.0,64.0,-0.0744911357760429,6.63022899627686,0.0,0.0,1.73148417472839,5.77777767181396,1.0,0.0,0.0,1.01474142074585,2.31310272216797,3.96000003814697,0.0461551249027252,5.7958869934082,0.0277777779847383,0.0,2.45899152755737,0.00142530095763505,4.14483785629272,0.0263114888221025,0.117851130664349,186.0,0.527670443058014,0.125,2.99296975135803,0.0,0.0,0.615215361118317,0.0,4.0,0.0,2.11055469512939,0.0,0.546553790569305,0.0,1.26173257827759,0.0,0.0,0.908465802669525,0.0,0.0833333358168602,0.0,0.0,0.107038088142872,0.823026895523071,0.0,0.0,1.0,0.0,2.00414514541626,0.0,0.0,0.0,4.80735492706299,8.45307636260986,0.0,4.60164880752563,0.0,3.02995920181274,0.0,394.040008544922,0.330037713050842,1.84429216384888,0.0,0.0,23.6216793060303,0.0,0.0,0.0,1.14014768600464,16.9482917785645,0.0240562614053488,0.0,22.0000343322754,0.0,336.0,0.0,0.666793763637543,737.130737304688,0.0,23.2123699188232,0.444444447755814,0.0,0.0,0.308752596378326,803.393310546875,0.0,19.3980274200439,1.0,0.190750971436501,1004.70336914062,0.0,0.0,0.0,1.0,2.0,0.0,920.323181152344,0.995267927646637,0.0,690.297912597656,1.19389832019806,6.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,18.0,0.0,3.0,35.8300018310547,,0.0,,0.5,,1.0,0.263285994529724,2.0,1.0,1.65096366405487,,12.0714282989502,10.7151784896851,-0.211180791258812,6.4474196434021,0.0,0.0,66.0,0.164931923151016,6.50290775299072,0.0,0.0,2.66405010223389,5.18559551239014,,0.0,0.0,1.24456429481506,2.31010174751282,3.59183669090271,-0.107838593423367,6.09064865112305,0.0240562614053488,0.0,3.23732423782349,0.0185884088277817,4.54996919631958,0.0653127580881119,0.402368932962418,170.0,1.16583096981049,0.0,2.67107915878296,0.0,0.0,0.832568526268005,0.0,3.0,,2.12895488739014,0.0,0.961604595184326,,1.23252642154694,0.0,0.0,0.735593199729919,0.0,0.0680413842201233,0.0,0.0,0.184195280075073,0.764936923980713,0.0,0.0,0.0,0.0,2.40685200691223,1.0,0.0,0.0,4.80735492706299,9.34147834777832,,4.66078186035156,,3.71904253959656,0.0,394.049987792969,0.670190572738647,2.27131295204163,0.0,0.0,30.9199523925781,0.0,0.0,0.0,1.06239056587219,19.0664920806885,0.151864215731621,0.0,28.6062393188477,0.0,321.0,,0.713097870349884,851.107299804688,0.0,35.3469047546387,0.5,0.0,0.0,0.335849225521088,937.197570800781,0.5,19.508487701416,0.0,0.168016538023949,1199.36389160156,,0.0,0.0,,0.0,,1064.66394042969,1.12924325466156,,714.386352539062,1.8685519695282,6.0,0.0,0.0,0.0,1.0,,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%29,22.0,2.0,4.0,,0.0,1.5,0.0,0.0,0.0,0.800000011920929,0.181324198842049,1.0,0.0,7.41127014160156,0.0,12.055401802063,11.6649255752563,-0.151614397764206,11.4511032104492,0.0,0.288675129413605,90.0,0.118533045053482,8.30966281890869,0.0,0.144337564706802,1.75726759433746,5.32544374465942,0.0,0.0,0.0,1.03025674819946,2.83969283103943,3.26326751708984,-0.0335477255284786,7.51555156707764,0.120450302958488,0.0,3.72367429733276,-0.0346460863947868,5.46831512451172,0.174161031842232,0.0833333358168602,271.0,0.669819056987762,0.0,4.745689868927,0.288675129413605,0.0,0.824690282344818,0.0,6.0,0.0,3.59728169441223,0.16666667163372,0.910865664482117,0.0,2.31022477149963,0.0,0.0,1.42558884620667,0.0,0.306186228990555,0.0,0.0,0.536210417747498,0.744486331939697,1.0,0.0,0.0,1.0,3.92513632774353,0.0,0.0,0.0,5.08746290206909,9.85009288787842,0.0,5.98763275146484,0.0,4.52309703826904,0.0,884.030029296875,0.481305956840515,2.61090803146362,0.0,0.0,18.079963684082,0.0,0.0,0.0,1.80428862571716,19.9971122741699,0.0372678004205227,0.0,25.077075958252,0.0,539.0,0.0,1.12569379806519,1016.17602539062,1.0,23.6618518829346,0.444444447755814,0.0,0.0,0.595653831958771,1175.66589355469,0.0,20.6618518829346,0.0,0.28460219502449,1441.07727050781,0.0,0.0,0.0,0.0,1.0,0.0,1378.85009765625,1.48600459098816,0.0,1154.00244140625,1.76976454257965,9.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,27.0,0.0,3.0,29.5400009155273,0.0,0.0,1.0,0.0,1.0,1.0,0.426489025354385,3.0,1.0,5.81049728393555,0.0,16.0555553436279,13.5436058044434,-0.25822725892067,10.6467142105103,0.0,0.0,82.0,0.0738404244184494,8.65059566497803,0.0,0.0,2.42945027351379,8.22684288024902,0.0,0.0,0.0,0.885265052318573,4.09444189071655,4.26666688919067,-0.0806569904088974,6.84548091888428,0.0240562614053488,0.0,6.00496006011963,0.0490607656538486,5.72040605545044,0.0518248938024044,0.275708943605423,220.0,1.05579257011414,0.0,4.39829254150391,0.0,0.0,1.60421061515808,0.25,3.0,0.0,3.44876575469971,0.0,1.97361660003662,0.0,2.08665728569031,0.0,0.0,1.09568989276886,0.0,0.0680413842201233,0.0,0.0,0.155437618494034,0.587208867073059,0.0,0.0,2.0,0.0,3.30192732810974,1.0,0.0,0.0,5.16992521286011,11.9580812454224,0.0,6.71203660964966,0.0,4.28075504302979,0.0,1138.0400390625,0.445908010005951,3.04065036773682,0.0,0.0,27.6216793060303,0.0,0.0,0.0,2.05148530006409,21.446569442749,0.0976826399564743,0.0,27.2214088439941,0.0,585.0,0.0,1.33353197574615,1147.6552734375,0.0,34.5335540771484,0.5,0.0,0.0,0.709822356700897,1290.78405761719,0.458566069602966,34.8369598388672,1.0,0.34363466501236,1707.10131835938,0.0,0.0,0.0,1.0,5.0,0.0,1881.43640136719,5.12924671173096,0.0,1727.98400878906,3.5051908493042,4.0,0.0,1.0,4.0,0.0,0.0,0.0,0.0
+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%29,17.0,0.0,3.0,67.8399963378906,0.0,0.0,0.0,0.0,1.0,0.800000011920929,0.29498416185379,2.0,1.0,2.33481526374817,0.0,12.0714282989502,10.5520420074463,-0.144952550530434,7.18844223022461,0.0,0.0,64.0,-0.0213297419250011,6.63022899627686,0.0,0.0,1.60537827014923,5.77777767181396,1.0,0.0,0.0,1.01474142074585,2.43320798873901,3.96000003814697,0.0125794867053628,5.83466577529907,0.0240562614053488,0.0,2.93088245391846,-0.0158577356487513,3.91976571083069,0.0344681032001972,0.117851130664349,182.0,0.435097366571426,0.0,3.25076985359192,0.0,0.0,0.557734251022339,0.142857149243355,3.0,0.0,2.28936100006104,0.0,0.544049918651581,0.0,1.36763274669647,0.0,0.0,0.818795144557953,0.0,0.0680413842201233,0.0,0.0,0.164266422390938,0.802279353141785,0.0,0.0,0.0,0.0,2.40685200691223,0.0,0.0,0.0,4.80735492706299,8.31918334960938,0.0,4.39743566513062,0.0,2.81415867805481,0.0,602.039978027344,0.316794484853745,1.58411419391632,0.25,0.0,16.268913269043,1.0,0.0,0.0,1.07918167114258,15.4948320388794,0.0196418557316065,0.0,20.712760925293,0.0,328.0,0.0,0.628866016864777,703.625732421875,0.0,19.2144832611084,0.444444447755814,0.0,0.0,0.280694365501404,769.311462402344,0.111111111938953,16.8548202514648,1.0,0.139237225055695,978.442321777344,0.0,0.0,0.0,0.0,3.0,0.0,908.439636230469,2.00593781471252,0.0,700.105895996094,2.05947661399841,6.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,6.0,0.0,0.0,37.2999992370605,0.0,0.0,2.0,0.0,0.0,0.5,0.310190379619598,1.0,1.0,0.0,0.0,7.0,6.07735013961792,-0.100523799657822,0.0,0.0,0.0,30.0,-0.135374665260315,2.94337558746338,0.0,0.0,2.5980761051178,1.85185182094574,1.0,0.0,0.0,1.65470051765442,0.577350258827209,2.66666674613953,0.0808032751083374,3.52072596549988,0.0,0.288675129413605,0.0,0.0,1.73205077648163,0.0,0.866025388240814,29.0,0.909124553203583,0.5,0.0,0.0,0.288675129413605,0.274969905614853,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.454777300357819,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.80735492706299,5.12324857711792,0.0,2.31162428855896,0.0,2.89884972572327,0.0,58.0400009155273,1.57687592506409,0.698866784572601,0.0,0.0,23.9744453430176,0.0,0.321428567171097,0.0,0.0,10.5676584243774,0.162194401025772,0.0,25.9583568572998,0.0586845614016056,42.0,0.0,0.0,305.804504394531,0.0,18.392126083374,0.333333343267441,0.0,0.0,0.0,312.799285888672,0.0,0.0,1.0,0.0,369.142578125,0.0,0.0,0.0,1.0,1.0,0.0,178.629241943359,0.0,0.0,0.0,0.5,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,29.0,0.0,3.0,54.5699996948242,1.0,0.0,3.0,0.0,3.0,1.0,0.617927670478821,2.0,1.0,3.54556488990784,0.0,18.0499992370605,15.1733617782593,-0.570042788982391,8.86721420288086,0.0,0.0,94.0,0.51184868812561,9.45283699035645,0.0,0.0,3.14252614974976,8.44444465637207,0.0,0.0,0.0,1.75390350818634,5.32646226882935,5.37890625,-0.223836541175842,8.24247455596924,0.0240562614053488,0.176776692271233,6.23861980438232,-0.117841273546219,6.08982610702515,0.0665826052427292,0.164266422390938,300.0,1.1301417350769,0.0,5.15679597854614,0.0,0.0,1.66108536720276,1.5,3.0,0.0,3.31582164764404,0.0,1.78663325309753,0.0,2.15991997718811,0.0,0.0,1.08687102794647,0.0,0.0680413842201233,0.0,0.0,0.175366476178169,0.859306693077087,0.0,1.0,1.0,0.0,3.14734530448914,0.0,0.0,0.0,5.32192802429199,13.4294443130493,0.0,7.35693740844727,0.0,4.93237924575806,0.0,776.080017089844,0.666405558586121,3.21914744377136,0.0,1.5,51.8865509033203,0.0,0.0186432246118784,0.0,2.32110929489136,36.5924949645996,0.0642559081315994,0.0,47.470386505127,0.0,818.0,0.0,1.30274033546448,1112.42858886719,0.0,53.6107788085938,0.5,0.0,0.0,0.725354433059692,1244.20227050781,0.16666667163372,64.8224487304688,1.0,0.328407287597656,1640.80187988281,0.0,0.0,0.0,1.0,4.0,0.0,1699.55114746094,2.46101760864258,0.0,1523.41186523438,1.21331775188446,6.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+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%29,37.0,0.0,0.0,,0.0,3.63872194290161,0.0,0.0,2.0,0.857142865657806,0.996331989765167,3.0,3.0,1.0,1.0,21.3017749786377,18.6125202178955,-0.759518623352051,3.46139478683472,0.0,0.0,126.0,0.681259274482727,11.7623872756958,0.0,0.0,4.35770654678345,9.27392292022705,1.0,0.0,0.20412415266037,2.52571153640747,7.58908128738403,5.7362961769104,-0.659790098667145,11.072940826416,0.299893498420715,0.20412415266037,9.63293838500977,0.261423617601395,8.27371883392334,0.434162110090256,0.428855359554291,518.0,2.41969585418701,1.42381393909454,7.06861877441406,0.0,0.0833333358168602,3.93861365318298,1.35477125644684,0.0,0.0,4.60740518569946,0.0,4.16813993453979,0.0,3.05520129203796,0.117851130664349,0.0,1.57993817329407,0.0,0.19500832259655,0.0,0.0,0.473958820104599,0.933146357536316,3.0,0.0,0.0,0.0,5.50270652770996,0.0,0.0,0.0,5.64385604858398,15.1983518600464,0.0,9.28671550750732,0.0,7.57227277755737,0.0,1609.13000488281,1.09137368202209,5.91994714736938,0.0,0.090909093618393,43.7022590637207,0.0,0.0373144708573818,0.0,4.81633806228638,41.7238388061523,0.267869472503662,0.0,55.8752975463867,0.015233569778502,1591.0,0.0,2.80532360076904,1864.58984375,4.0,62.2293128967285,0.461538463830948,0.0,0.0,1.55746257305145,2163.24560546875,0.325904011726379,65.7801742553711,1.0,0.721895456314087,3032.296875,1.0,0.0,0.0,3.0,3.0,0.0,2828.87841796875,0.757219970226288,0.0,2781.0859375,4.031494140625,0.0,0.0,3.0,2.0,2.0,0.0,0.0,0.0
+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%29,27.0,0.0,1.0,122.209999084473,0.0,0.0,0.0,0.0,1.0,0.833333313465118,0.692877769470215,1.0,3.0,7.43776512145996,0.0,19.0476188659668,15.8280630111694,-0.33358496427536,10.9513111114502,0.0,0.0,96.0,-0.0141092110425234,9.93475914001465,0.0,0.0,2.76513528823853,9.90397834777832,2.0,0.0,0.0,1.48614585399628,3.41562271118164,7.19999980926514,0.10906533151865,8.70516872406006,0.0320750139653683,0.0,4.54822540283203,-0.299483686685562,6.29864454269409,0.0226804614067078,0.284517794847488,352.0,0.78269076347351,1.19526600837708,4.43089580535889,0.0,0.0,0.855425953865051,0.79527074098587,5.0,0.0,3.27975034713745,0.0,0.858027040958405,0.0,1.8135826587677,0.0,0.0,1.16413712501526,0.0,0.102062076330185,0.0,0.0,0.0721687823534012,0.96186500787735,0.0,0.0,1.0,0.0,5.09290552139282,0.0,0.0,0.0,5.39231729507446,11.599401473999,0.0,6.29461050033569,0.0,4.42033433914185,0.0,1101.06994628906,0.497386634349823,2.75942301750183,0.333333343267441,0.0,25.592321395874,1.0,0.0,0.0,1.68989014625549,23.4911079406738,0.0387847423553467,0.0,31.5937900543213,0.0,1000.0,0.0,1.01620769500732,1079.50805664062,2.0,31.8435859680176,0.454545468091965,0.0,0.0,0.507524609565735,1191.82666015625,0.0,30.926685333252,3.0,0.283667802810669,1499.11328125,0.0,0.0,0.0,2.0,0.0,0.0,1488.15100097656,1.11061310768127,0.0,1375.42578125,1.36540818214417,5.0,0.0,4.0,2.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,11.0,0.0,0.0,38.689998626709,0.0,0.0,0.0,0.0,2.0,1.0,0.433716803789139,3.0,0.0,3.56403374671936,0.0,13.0,10.1044483184814,-0.189228624105453,3.01468515396118,0.0,0.0,50.0,-0.18301248550415,6.16390228271484,0.0,0.0,0.696923434734344,8.59171581268311,1.0,0.0,0.0,0.696923434734344,0.573192954063416,9.91735553741455,0.262769639492035,4.92570400238037,0.0,0.0,0.807677507400513,-0.0901397466659546,2.78729295730591,0.0,0.0,182.0,0.260428100824356,0.0,1.68176472187042,0.0,0.0,0.207299575209618,0.471404522657394,0.0,0.0,1.27966940402985,0.0,0.267751753330231,0.0,0.574053943157196,0.0,0.0,0.384779691696167,0.0,0.0,0.0,0.0,0.0,0.743377089500427,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,4.70043992996216,8.95394420623779,0.0,5.03823041915894,0.0,3.4214403629303,0.0,1000.03002929688,0.349240839481354,1.61673283576965,0.0,0.333333343267441,15.3234071731567,0.0,0.0,0.0,0.847333788871765,13.6604595184326,0.0,0.0,15.3246440887451,0.0,324.0,0.0,0.577868759632111,510.162658691406,2.0,13.5452136993408,0.5,0.0,0.0,0.225805878639221,501.488952636719,0.425695031881332,11.3283681869507,0.0,0.142307013273239,517.834533691406,0.0,0.0,0.0,0.0,6.0,0.0,447.406524658203,3.80270791053772,0.0,406.681976318359,1.94416129589081,0.0,0.0,4.0,5.0,0.0,0.0,0.0,0.0
+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%29,85.0,0.0,0.0,,0.0,0.0,0.0,0.0,5.0,0.583333313465118,1.57714867591858,5.0,2.0,20.6013145446777,0.0,42.7376289367676,37.0703392028809,-0.595368981361389,26.9369201660156,0.0,0.117851130664349,266.0,-0.0931890979409218,23.2954025268555,10.2827682495117,0.269225835800171,10.4166202545166,17.6399993896484,6.0,0.0,0.116153903305531,6.00155115127563,19.2524585723877,11.2753019332886,-0.405393540859222,23.3534145355225,0.216755107045174,0.609789371490479,24.3240127563477,0.444290906190872,17.3066139221191,0.337295293807983,1.11297833919525,1539.0,4.62308788299561,3.47503423690796,15.0360908508301,0.20412415266037,0.131445854902267,6.98407697677612,5.69205045700073,0.0,0.0,9.16255855560303,0.492799282073975,7.70030403137207,0.0,7.75274085998535,0.246399641036987,0.0,4.48212814331055,0.0,0.515291273593903,4.0,0.0,0.922935426235199,0.797035396099091,0.0,10.0,0.0,3.0,10.5487842559814,0.0,0.0,9.7392635345459,6.64385604858398,29.2009086608887,0.0,17.0175914764404,0.0,14.4987983703613,0.0,8786.1396484375,2.96679353713989,9.67719078063965,0.0,1.42467141151428,60.4280853271484,1.0,0.260422736406326,0.0,7.09108352661133,59.1438407897949,0.368632912635803,0.0,91.0571899414062,0.0364788621664047,9479.0,0.0,4.05721950531006,3426.56909179688,10.0,99.3896560668945,0.368421047925949,0.0,0.0,2.88252711296082,4018.89721679688,1.04443967342377,117.581680297852,2.0,1.51149070262909,5601.2978515625,0.0,0.0,0.0,2.0,5.0,0.0,6115.05078125,10.0068845748901,0.0,6469.96630859375,9.04870414733887,10.0,3.68286108970642,16.0,5.0,0.0,0.0,1.26253235340118,0.0
+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%2C1-9H3,52.0,0.0,6.0,,0.0,0.0,0.0,0.0,2.0,0.90909093618393,0.380819082260132,9.0,1.0,13.1348848342896,0.0,30.225305557251,25.4658908843994,-0.197958528995514,17.738374710083,0.0,0.0,168.0,0.0370870716869831,15.9310474395752,2.88299560546875,0.0,5.73563528060913,14.0741357803345,0.0,0.0,0.0,3.30622220039368,8.45338439941406,9.43638515472412,-0.0235387235879898,15.1101484298706,0.0411405190825462,0.176776692271233,12.3072719573975,-0.0683582946658134,10.9834671020508,0.1397545337677,0.480936348438263,1118.0,3.52833533287048,0.0,8.41244316101074,0.0,0.0,4.37460660934448,0.534522473812103,0.0,0.0,6.65273094177246,0.0,5.23498916625977,0.0,5.04190731048584,0.0,0.0,2.93324780464172,0.0,0.0959625989198685,1.0,0.0,0.358312129974365,0.962579905986786,0.0,0.0,4.0,4.0,9.34417724609375,0.0,0.0,2.19392013549805,6.08746290206909,23.7349700927734,0.0,13.931923866272,0.0,12.0156393051147,0.0,6447.02978515625,2.27511954307556,8.08390712738037,0.0,0.200000002980232,36.3234062194824,0.0,0.102062076330185,0.0,5.55687665939331,36.6604614257812,0.201282918453217,0.0,52.763298034668,0.0,4371.0,0.0,3.8485734462738,2360.58813476562,3.0,55.3209190368652,0.476190477609634,0.0,0.0,2.95050573348999,2677.45654296875,3.91190552711487,52.988826751709,1.0,1.50791144371033,3676.16918945312,0.0,0.0,0.0,1.0,9.0,0.0,3893.51318359375,14.1907005310059,0.0,3534.02685546875,14.5930967330933,2.0,1.58651328086853,11.0,11.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,24.0,0.0,0.0,,1.0,0.5,1.0,1.41421353816986,3.0,0.800000011920929,0.615638494491577,4.0,0.0,0.25,0.0,16.0555553436279,13.7591485977173,-0.57784241437912,1.08738040924072,0.0,0.0,86.0,0.52204954624176,8.41483306884766,0.0,0.0,3.13563370704651,6.96320009231567,0.0,0.0,0.0372678004205227,1.83601915836334,5.30066108703613,4.56599283218384,-0.417665988206863,7.73736953735352,0.0789888054132462,0.176776692271233,5.20717239379883,0.249384582042694,5.3864049911499,0.113878808915615,0.232307806611061,250.0,2.24634003639221,0.0,4.74306106567383,0.0,0.0,3.47556567192078,0.0,0.0,0.0,2.50629878044128,0.0,2.82057118415833,0.0,1.75903356075287,0.096225045621395,0.0,1.14079391956329,0.0,0.219821989536285,0.0,0.0,0.308012455701828,0.767191469669342,2.0,0.0,0.0,0.0,1.31037068367004,1.0,0.0,0.0,5.16992521286011,13.5185022354126,0.0,8.92898559570312,0.0,7.27747678756714,0.0,1215.08996582031,1.45091605186462,5.00952100753784,0.0,1.5,40.8942909240723,0.0,0.111803397536278,0.0,3.93330073356628,35.3296318054199,0.116793312132359,0.0,47.9356880187988,0.0,630.0,0.0,1.57692515850067,1016.08941650391,3.0,45.9042587280273,0.444444447755814,0.0,0.0,1.187131524086,1142.7392578125,0.916486442089081,47.194896697998,0.0,0.712540686130524,1536.21667480469,0.0,0.0,0.0,0.0,6.0,0.0,1395.36010742188,1.89148318767548,0.0,1302.24670410156,3.10068774223328,0.0,0.0,1.0,2.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,15.0,0.0,2.0,,0.0,0.0,0.0,0.0,1.0,0.666666686534882,0.382737040519714,0.0,2.0,3.96540641784668,0.0,7.63888883590698,7.84493494033813,-0.252007007598877,6.87156677246094,0.0,0.0,58.0,0.191299796104431,5.2876935005188,0.0,0.0,1.8843150138855,2.80276823043823,0.0,0.0,0.0255155190825462,0.743570029735565,3.18820071220398,1.20982992649078,-0.194822862744331,4.80243635177612,0.0780738964676857,0.0,3.99656224250793,0.0642627403140068,4.08023166656494,0.0816021412611008,0.248005643486977,96.0,0.488132447004318,0.25,3.53726053237915,0.0,0.0,0.624801576137543,1.0,4.0,0.0,2.50978708267212,0.0,0.562811374664307,0.0,1.24911320209503,0.078567422926426,0.0,0.765811145305634,0.0,0.351579278707504,0.0,0.0,0.514865815639496,0.642441630363464,0.0,0.0,2.0,0.0,4.24264049530029,0.0,0.0,0.0,4.45943164825439,5.53414583206177,0.0,3.1438467502594,0.0,2.22256088256836,0.0,146.029998779297,0.227670907974243,1.5522872209549,0.0,0.0,13.3234071731567,0.0,0.0,0.0,1.03326463699341,13.3283681869507,0.0448895953595638,0.0,19.8773059844971,0.0,137.0,0.0,0.586029410362244,507.647247314453,0.0,17.6567363739014,0.400000005960464,0.0,0.0,0.228284925222397,595.029357910156,0.0,11.7670211791992,2.0,0.108071573078632,825.007080078125,0.0,0.0,0.0,2.0,0.0,0.0,642.815307617188,0.0,0.0,315.547729492188,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,21.0,0.0,2.0,,0.0,2.67269611358643,3.0,0.0,0.0,1.0,0.352271318435669,0.0,1.0,3.96540641784668,0.0,12.4567470550537,11.5436058044434,-0.323868244886398,5.8085036277771,0.0,0.0,80.0,0.332010716199875,7.64786720275879,0.0,0.0,2.01881408691406,5.55765581130981,0.0,0.0,0.0,1.18384337425232,3.29462933540344,3.49519896507263,-0.30659219622612,7.0409984588623,0.0486111119389534,0.0,3.93014931678772,0.130845993757248,5.20134401321411,0.100482150912285,0.117851130664349,217.0,0.887323915958405,0.0,4.47745370864868,0.0,0.0,1.20024490356445,0.0,4.0,0.0,3.09911632537842,0.0,1.1396152973175,0.0,1.99278771877289,0.0,0.0,1.12504601478577,0.0,0.151374712586403,0.0,0.0,0.326454192399979,0.799548923969269,3.0,0.0,0.0,0.0,3.72966551780701,0.0,0.0,0.0,5.0,10.3129959106445,0.0,5.80551862716675,0.0,4.37234592437744,0.0,436.070007324219,0.611441671848297,2.69405269622803,0.0,0.0,40.5782127380371,0.0,0.0,0.0,1.92209410667419,24.1846942901611,0.0422577112913132,0.0,38.804874420166,0.0,449.0,0.0,1.02991676330566,1116.095703125,2.0,36.648365020752,0.5,0.0,0.0,0.569130718708038,1263.1806640625,0.0,39.5762329101562,0.0,0.248787298798561,1647.45532226562,0.0,0.0,0.0,0.0,0.0,0.0,1500.234375,0.0,0.0,1157.67102050781,0.0,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+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%2C1-3H3,27.0,0.0,2.0,,0.0,0.5,1.0,1.41421353816986,0.0,0.800000011920929,0.260076344013214,3.0,1.0,6.50133085250854,0.0,16.3718814849854,14.7507123947144,-0.143491640686989,10.6328945159912,0.0,0.0,102.0,-0.0145787950605154,9.3760290145874,1.47584855556488,0.0,3.81979632377625,6.84000015258789,1.0,0.0,0.0559016987681389,2.32824087142944,4.62952470779419,4.4963264465332,0.0407898910343647,9.22469139099121,0.0557286292314529,0.288675129413605,6.47435474395752,-0.0060630259104073,6.75450992584229,0.0798094049096107,0.636082768440247,305.0,1.84209561347961,0.0,4.782310962677,0.0,0.16666667163372,1.96670854091644,0.0,4.0,0.0,3.61370658874512,0.0,2.29895520210266,0.0,2.35476040840149,0.144337564706802,1.0,1.45804238319397,0.0,0.16666667163372,1.0,0.0,0.249296993017197,0.801192045211792,2.0,1.0,1.0,0.0,2.10257887840271,1.0,0.0,1.4622209072113,5.32192802429199,12.9066362380981,0.0,7.12531471252441,0.0,6.49678754806519,0.0,1469.05004882812,1.86937499046326,3.51350402832031,0.0,0.0,29.5671863555908,0.0,0.288675129413605,0.0,2.16137981414795,24.4747428894043,0.236668154597282,0.0,36.1185607910156,0.0645497217774391,802.0,0.0,1.42522156238556,1432.96850585938,1.0,33.6162338256836,0.444444447755814,0.0,0.0,0.809523463249207,1642.67883300781,1.5,30.6650543212891,0.0,0.42760244011879,2243.39282226562,0.0,0.0,0.0,0.0,3.0,0.0,2070.63891601562,3.64256978034973,0.0,1962.33654785156,3.04879641532898,7.0,3.0,1.0,2.0,0.0,0.0,0.0,0.0
+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%29,19.0,0.0,4.0,41.8199996948242,0.0,0.0,0.0,0.0,1.0,0.75,0.281643688678741,4.0,1.0,0.5,0.0,12.0714282989502,10.7151784896851,-0.262195020914078,5.33041000366211,0.0,0.0,66.0,0.203986078500748,6.54091262817383,0.0,0.0,2.35258316993713,5.18559551239014,1.0,0.0,0.0,1.1721693277359,3.14557766914368,3.27272725105286,-0.0866204723715782,5.92217874526978,0.020833333954215,0.0,4.39773416519165,-0.00804044865071774,4.52245235443115,0.0710051730275154,0.232307806611061,155.0,0.984261572360992,0.0,3.13601088523865,0.0,0.0,1.09240770339966,0.5,2.0,0.0,2.29663586616516,0.0,1.30468988418579,0.0,1.4146283864975,0.0,0.0,0.544369041919708,0.0,0.0555555559694767,0.0,0.0,0.205950379371643,0.906492054462433,0.0,0.0,3.0,0.0,4.61053943634033,0.0,0.0,0.0,4.80735492706299,8.95737648010254,0.0,4.45737600326538,0.0,3.31319856643677,0.0,659.030029296875,0.5357546210289,2.15657901763916,0.0,0.0,15.9089260101318,0.0,0.0,0.0,1.25079143047333,15.3286466598511,0.101631566882133,0.0,21.5455856323242,0.0,304.0,0.0,0.765044212341309,754.083374023438,0.0,21.1587371826172,0.428571432828903,0.0,0.0,0.35068091750145,836.395935058594,1.17598414421082,16.9928302764893,0.0,0.106692261993885,1108.66821289062,0.0,0.0,0.0,0.0,3.0,0.0,1050.65808105469,2.52730369567871,0.0,751.185119628906,6.95548009872437,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+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%2C1-7H2,161.0,0.0,0.0,,0.0,0.0,0.0,0.0,14.0,0.117647059261799,4.49943447113037,0.0,0.0,1.86484706401825,0.0,63.0317459106445,56.0565032958984,-1.47924387454987,29.8725090026855,0.0,0.0,420.0,-1.87640750408173,36.6546745300293,0.0,0.0,17.8112144470215,26.9274368286133,21.0,0.0,0.0,5.98021411895752,27.6503467559814,12.5641832351685,1.39015066623688,33.4733009338379,0.183323979377747,0.0,42.6675338745117,-0.684508621692657,31.9098567962646,0.44328299164772,2.47761464118958,3031.0,6.01613283157349,0.0,24.9465999603271,0.0,0.0,7.96494054794312,33.3705062866211,0.0,0.0,21.2211990356445,0.0,10.0727758407593,0.0,16.508861541748,0.0,0.0,11.7276172637939,0.0,0.317526459693909,0.0,0.0,1.30862820148468,0.944288730621338,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.26678657531738,40.2639694213867,0.0,24.6191139221191,0.0,19.6516780853271,0.0,17864.349609375,2.81736421585083,14.7833919525146,0.0,11.4561491012573,104.106414794922,0.0,0.0,0.0,10.4157218933105,100.272506713867,0.556731581687927,0.0,156.992370605469,0.0,28693.0,0.0,7.46919345855713,4796.36669921875,35.0,216.774139404297,0.105263158679008,0.0,0.0,4.62167501449585,5836.6640625,0.0,210.580856323242,0.0,2.75379633903503,8632.244140625,0.0,0.0,0.0,0.0,14.0,0.0,10193.802734375,0.0,0.0,10010.5234375,0.0,0.0,0.0,28.0,7.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,45.0,0.0,5.0,59.3199996948242,0.0,0.0,1.0,0.0,2.0,1.0,0.534061372280121,2.0,1.0,17.0665702819824,0.0,24.638671875,21.5098609924316,-0.245716109871864,26.4306735992432,0.0,0.0,150.0,-0.0447267293930054,14.4735651016235,0.0,0.0,3.93352317810059,12.2963762283325,0.0,1.0,0.0,1.87707018852234,6.58551979064941,7.25925922393799,0.105105876922607,12.7550821304321,0.087630569934845,0.0,8.28720951080322,-0.152193948626518,10.1120710372925,0.088006854057312,0.328567415475845,768.0,1.71170926094055,0.0,8.53294658660889,0.0,0.0,2.17175650596619,0.534522473812103,13.0,0.0,6.44185304641724,0.0,2.24169683456421,0.0,3.89177227020264,0.0,0.0,3.02065110206604,0.0,0.268728733062744,0.0,1.0,0.310652732849121,0.860361397266388,0.0,0.0,2.0,2.0,9.47431087493896,0.0,0.0,0.0,5.90689039230347,17.54345703125,0.0,10.0389051437378,0.0,7.64330530166626,0.0,2046.05004882812,1.041219830513,4.89270734786987,0.0,0.200000002980232,40.3961486816406,0.0,0.0,0.0,3.31338143348694,35.7783813476562,0.144641861319542,0.0,50.5008659362793,0.0,2659.0,0.0,2.07508087158203,1948.3681640625,3.0,53.2761383056641,0.5,1.0,0.0,1.06729102134705,2230.51098632812,0.5,52.4316711425781,1.0,0.698325932025909,2973.07421875,0.0,0.0,0.0,1.0,2.0,0.0,3051.01879882812,3.71375250816345,,2863.61865234375,4.50565052032471,16.0,0.0,1.0,0.0,0.0,,0.0,0.0
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,4.0,0.0,0.0,67.3399963378906,1.0,0.0,1.0,0.0,0.0,1.0,0.31146028637886,0.0,0.0,1.0,0.0,7.0,5.91421365737915,-0.142596647143364,0.0,0.0,0.0,28.0,0.0410176515579224,3.06066012382507,0.0,0.0,0.75,2.34375,2.0,0.0,0.0,1.56066012382507,1.0,6.0,-0.136529713869095,3.31066012382507,0.0,0.353553384542465,0.25,0.0823785588145256,1.0,0.0,0.0,38.0,0.189651370048523,1.5,0.75,0.0,0.0,0.242444276809692,0.0,0.0,0.0,0.0,0.0,0.0310684889554977,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.6044961810112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,4.52193832397461,0.0,2.65066123008728,0.0,1.90004992485046,0.0,102.050003051758,0.323007196187973,0.817658960819244,0.0,0.0,22.6865749359131,0.0,0.0387492142617702,0.0,0.495680689811707,16.836332321167,0.0,0.0,14.8502597808838,0.0,46.0,0.0,0.0,142.643493652344,0.0,11.6083335876465,0.5,0.0,0.0,0.0,135.089889526367,0.0,11.7959566116333,0.0,0.0,132.577819824219,0.0,0.0,0.0,1.0,2.0,0.0,78.4991912841797,0.0,0.0,42.5492057800293,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,23.0,0.0,2.0,110.959999084473,1.0,0.0,0.0,0.0,2.0,0.833333313465118,0.288092643022537,3.0,0.0,5.62605857849121,2.0,16.0555553436279,13.4328746795654,-0.224306300282478,5.48213529586792,0.0,0.0,82.0,0.170600742101669,8.63147068023682,0.0,0.0,2.23138046264648,8.22684288024902,0.0,0.0,0.0,1.33502495288849,3.50030946731567,5.68047332763672,-0.111669637262821,7.16333723068237,0.0277777779847383,0.176776692271233,3.84435725212097,-0.0166504085063934,5.31258821487427,0.0453609228134155,0.0,293.0,3.61812400817871,0.0,4.07701110839844,0.0,0.0,5.33788919448853,0.0,4.0,0.0,2.94942378997803,0.0,5.1699104309082,0.0,1.71968936920166,0.0,0.0,1.14501130580902,0.0,0.0833333358168602,0.0,0.0,0.117851130664349,0.682746767997742,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.16992521286011,14.2630929946899,0.0,11.3133029937744,0.0,10.6986331939697,0.0,1063.06005859375,2.46305584907532,8.20161628723145,0.0,0.5,43.5826110839844,0.0,0.335410207509995,0.0,6.32731533050537,40.3139381408691,0.0,0.0,50.8699684143066,0.0,666.0,0.0,4.08583784103394,1331.44104003906,0.0,44.6661911010742,0.454545468091965,0.0,0.0,1.85509049892426,1455.31396484375,0.327308803796768,42.0873527526855,0.0,1.38113188743591,1818.92041015625,0.0,0.0,0.0,0.0,4.0,0.0,1769.24841308594,4.34633207321167,0.0,1576.5751953125,1.13695240020752,6.0,0.0,1.0,3.0,0.0,0.0,0.0,1.0
+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%29,7.0,0.0,0.0,116.669998168945,1.0,0.0,0.0,0.0,0.0,1.0,0.56227970123291,0.0,1.0,0.5,0.0,10.0,8.19867038726807,-0.267307162284851,1.15470051765442,0.0,0.0,42.0,-0.163007602095604,4.41650199890137,0.0,0.0,1.03867518901825,4.0,3.0,0.0,0.0,1.96890842914581,0.984454214572906,9.14285755157471,0.321017652750015,4.84673547744751,0.0,0.353553384542465,0.585025012493134,-0.0554516762495041,1.70825111865997,0.0,0.0,87.0,0.166378632187843,2.58640933036804,1.04064047336578,0.0,0.0,0.137022063136101,0.0,0.0,0.0,0.510310351848602,0.0,0.0764297321438789,0.0,0.61237245798111,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.856267929077148,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.32192802429199,5.24350690841675,0.0,2.83726859092712,0.0,2.0553297996521,0.0,199.070007324219,0.387556940317154,0.753125965595245,0.0,0.0,19.8827476501465,0.0,0.0387492142617702,0.0,0.4094018638134,18.8811492919922,0.0,0.0,18.9319267272949,0.0,139.0,0.0,0.181055873632431,209.307205200195,0.0,11.3461694717407,0.5,0.0,0.0,0.0934911370277405,211.195068359375,0.0,9.23929977416992,1.0,0.0,228.426651000977,0.0,0.0,0.0,2.0,1.0,0.0,156.099716186523,0.0,0.0,121.159225463867,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,16.0,0.0,3.0,40.4599990844727,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.108915656805038,3.0,0.0,1.65096366405487,0.0,10.0833330154419,9.35337162017822,-0.0361627265810966,5.85380077362061,0.0,0.0,60.0,-0.00136778992600739,5.40970230102539,1.04004192352295,0.0,2.55712699890137,3.3950617313385,2.0,0.0,0.0,2.00825381278992,3.83925700187683,2.49307489395142,0.0017636037664488,5.86802673339844,0.0240562614053488,0.288675129413605,5.20578670501709,-0.0529336780309677,3.57036972045898,0.0335447043180466,0.436886727809906,98.0,1.32165634632111,0.200000002980232,2.73935198783875,0.0,0.117851130664349,1.55267477035522,0.0,3.0,0.0,2.07811546325684,0.0,1.56887185573578,0.0,0.709433674812317,0.0,1.0,0.382482409477234,0.0,0.0680413842201233,1.0,0.0,0.170103460550308,0.740953803062439,0.0,0.0,1.0,0.0,1.65096366405487,0.0,0.0,1.65096366405487,4.58496236801147,7.62647819519043,0.0,3.93524742126465,0.0,3.95145201683044,0.0,544.02001953125,1.46125411987305,1.78814971446991,0.0,0.0,13.5489377975464,0.0,0.25,0.0,1.12474882602692,12.6641836166382,0.23514024913311,0.0,19.3283672332764,0.0721687823534012,183.0,0.0,0.644570469856262,678.994995117188,0.0,17.6604595184326,0.400000005960464,0.0,0.0,0.211075142025948,764.336791992188,1.5,14.9925518035889,0.0,0.105498775839806,1050.95739746094,0.0,0.0,0.0,0.0,3.0,0.0,893.610046386719,2.29892826080322,0.0,614.150024414062,3.12012577056885,5.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,14.0,0.0,3.0,86.1800003051758,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0961242616176605,0.0,0.0,1.65096366405487,0.0,9.09090900421143,8.43072128295898,0.00465727504342794,5.85380077362061,0.0,0.0,52.0,-0.0179443098604679,5.10906076431274,0.0,0.0,1.85140001773834,3.59999990463257,0.0,0.0,0.0,0.993793487548828,2.5294976234436,2.21453285217285,-0.0474402830004692,4.80337953567505,0.0240562614053488,0.0,3.35758996009827,-0.0189049802720547,3.37654876708984,0.0385360643267632,0.232307806611061,89.0,0.43682649731636,0.5,2.50549149513245,0.0,0.0,0.44450169801712,0.0,3.0,0.0,1.89818668365479,0.0,0.444592177867889,1.0,0.653482377529144,0.0,0.0,0.307529658079147,0.0,0.0680413842201233,0.0,0.0,0.175366476178169,0.523704528808594,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,4.45943164825439,5.65046167373657,0.0,2.90413928031921,0.0,2.07536292076111,0.200000002980232,214.050003051758,0.281375914812088,1.25118947029114,0.0,0.0,13.6289024353027,2.0,0.0,0.577350258827209,0.718813240528107,12.6054878234863,0.0322748608887196,0.0,17.4357643127441,0.0,148.0,0.0,0.427555739879608,481.759552001953,0.0,16.6854667663574,0.400000005960464,0.0,0.0,0.120613142848015,535.915954589844,0.0,13.2938442230225,0.0,0.0325636155903339,692.737670898438,0.0,0.0,0.0,2.0,0.0,0.0,587.988159179688,0.0,0.0,319.478485107422,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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,25.0,0.0,4.0,51.75,0.0,0.0,2.0,0.0,1.0,0.833333313465118,0.29605770111084,0.0,0.0,7.8177809715271,0.0,14.4099721908569,13.1733617782593,-0.182741895318031,11.1876850128174,0.0,0.0,92.0,0.0960194766521454,8.47116374969482,0.0,0.0,3.22751998901367,5.96982145309448,0.0,0.0,0.0,1.97628879547119,4.29651832580566,3.99583768844604,-0.0200872048735619,8.27539825439453,0.0555555559694767,0.20412415266037,5.41310501098633,-0.0446663424372673,6.07122993469238,0.0984206944704056,0.348461717367172,310.0,1.26994800567627,0.5,4.48547697067261,0.0,0.102062076330185,1.31172931194305,1.0,8.0,0.0,3.60697960853577,0.0,1.46287882328033,0.0,2.21104073524475,0.0,0.0,1.22949576377869,0.0,0.16666667163372,0.0,0.0,0.267258912324905,0.431838810443878,0.0,0.0,0.0,0.0,1.32180213928223,0.0,0.0,0.0,5.16992521286011,10.9784440994263,0.0,6.47629547119141,0.0,5.18718290328979,0.0,423.059997558594,0.8663010597229,3.33471846580505,0.0,0.0,41.8766670227051,0.0,0.0294996798038483,0.0,2.04089665412903,32.5745506286621,0.0722591653466225,0.0,43.8001708984375,0.00983322691172361,638.0,0.0,1.48363316059113,1345.64794921875,0.0,42.8070106506348,0.454545468091965,0.0,0.0,0.844115853309631,1528.02380371094,0.0,32.5658416748047,0.0,0.369522958993912,2084.94384765625,1.0,0.0,0.0,2.0,0.0,0.0,1904.14294433594,0.0,0.0,1502.93249511719,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,999.0009765625,0.0,0.0,0.0,0.0,0.0,19.0,12.7279224395752,0.0,0.0,0.0,0.0,72.0,0.0,9.0,0.0,0.0,0.0,16.0555553436279,0.0,0.0,0.0,0.0,0.0,14.222222328186,0.0,6.3639612197876,0.111111111938953,0.0,0.0,0.0,4.5,0.0,0.0,1640261632.0,0.0,0.0,3.1819806098938,0.0,0.0,0.0,0.0,18.0,0.0,2.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.375,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.24792766571045,10.3923044204712,0.0,6.0,0.0,3.46410155296326,0.0,1258.01000976562,0.0,2.0,0.0,0.0,115.686866760254,0.0,0.0,0.0,1.15470051765442,18.0,0.0,0.0,18.0,0.0,125999996928.0,0.0,0.666666686534882,704.031494140625,0.0,9.0,0.999000012874603,0.0,0.0,0.0,701.635192871094,0.0,0.0,0.0,0.0,701.635192871094,0.0,0.0,0.0,0.0,0.0,0.0,350.817596435547,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,31.0,0.0,2.0,,0.0,0.0,0.0,0.0,2.0,1.0,0.332660377025604,4.0,0.0,7.78182458877563,0.0,14.9173555374146,14.3804693222046,-0.140425428748131,10.0454368591309,0.0,0.0,112.0,-0.1067750826478,9.45174312591553,4.73958206176758,0.0,5.3557710647583,5.32525968551636,0.0,0.0,0.0926977023482323,2.24775695800781,7.63768339157104,2.60302448272705,0.132175609469414,9.34809875488281,0.366508632898331,0.246399641036987,10.0710296630859,-0.0631379187107086,7.98821353912354,0.747251510620117,0.827156782150269,345.0,3.44332981109619,0.0,6.19156312942505,0.0,0.174230858683586,4.40237998962402,0.0,4.0,0.0,5.05755996704102,0.0,5.40420722961426,0.0,3.20818495750427,0.160557135939598,0.0,1.68083155155182,0.0,0.654243350028992,2.0,0.0,1.39050257205963,0.71450537443161,0.0,0.0,2.0,3.0,1.77103018760681,0.0,0.0,2.87443280220032,5.32192802429199,13.1090250015259,0.0,7.8144884109497,0.0,7.06445741653442,0.0,1924.02001953125,1.58112061023712,5.44647932052612,0.0,0.333333343267441,21.5489387512207,0.0,0.142258897423744,0.0,3.76619219779968,23.3283672332764,0.486932307481766,0.0,36.988826751709,0.082981824874878,819.0,0.0,2.85960912704468,1370.97106933594,2.0,34.0991134643555,0.5,0.0,0.0,1.70617842674255,1636.99304199219,1.08657336235046,23.9925518035889,0.0,0.676883399486542,2461.25610351562,0.0,0.0,0.0,0.0,5.0,0.0,2071.79272460938,6.39328908920288,0.0,1477.51232910156,4.39169979095459,4.0,2.59878993034363,4.0,4.0,0.0,0.0,0.5,0.0
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,13.0,0.0,0.0,121.26000213623,0.0,0.0,0.0,0.0,0.0,0.75,0.177577093243599,4.0,2.0,0.0,2.0,12.0,9.723614692688,-0.155359894037247,0.0,0.0,0.0,50.0,0.0841490626335144,5.44726467132568,0.0,0.0,2.41421365737915,5.61224508285522,0.0,0.0,0.0,1.13807117938995,1.19245004653931,5.32544374465942,0.00510031124576926,5.01995182037354,0.0,0.0,1.2142448425293,-0.070487879216671,3.35349273681641,0.0,0.471404522657394,122.0,2.79835605621338,0.0,1.19245004653931,0.0,0.0,2.04103374481201,0.0,0.0,0.0,0.799572467803955,0.0,1.99655795097351,0.0,0.607122421264648,0.0,0.0,0.222222223877907,0.200000002980232,0.0,0.0,0.0,0.0,0.674064695835114,0.0,0.0,0.0,0.0,0.333333343267441,2.0,0.0,0.0,4.58496236801147,10.4639129638672,0.0,5.64440631866455,0.0,5.23244476318359,0.0,397.059997558594,1.02779829502106,4.20304012298584,0.0,0.0,37.2309875488281,0.0,0.0,0.0,1.94427692890167,24.8040046691895,0.580584764480591,0.0,38.0489349365234,0.0,226.0,0.0,1.28772461414337,1310.77294921875,0.0,42.8407173156738,0.428571432828903,0.0,0.0,0.840137720108032,1365.89172363281,1.30139529705048,18.3510818481445,0.0,0.224719107151031,1562.30541992188,0.0,0.0,0.0,0.0,0.0,0.0,1346.36462402344,0.0,0.0,912.896911621094,2.52982211112976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0
+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%29,23.0,0.0,4.0,45.060001373291,0.0,0.0,0.0,0.142857149243355,1.0,0.800000011920929,0.361986547708511,5.0,1.0,0.5,0.0,14.0625,12.2925291061401,-0.314765930175781,5.60977554321289,0.0,0.0,76.0,0.221973538398743,7.4515962600708,0.0,0.0,2.61187124252319,6.07438039779663,1.0,0.0,0.0,1.40864825248718,4.71788215637207,3.76923084259033,-0.104654677212238,6.86248731613159,0.020833333954215,0.0,4.89630651473999,-0.0337714366614819,4.92679405212402,0.0594887882471085,0.268245965242386,214.0,1.09283721446991,0.0,4.26518583297729,0.0,0.0,1.8691246509552,0.5,2.0,0.0,2.198317527771,0.0,1.56872057914734,0.0,1.79931449890137,0.0,0.0,0.863933205604553,0.0,0.0555555559694767,0.0,0.0,0.182469829916954,0.956204056739807,0.0,0.0,2.0,0.0,4.38093566894531,1.0,0.0,0.0,5.0,10.4045896530151,0.0,5.07540988922119,0.0,3.90834641456604,0.0,916.039978027344,0.677049815654755,2.31221318244934,0.0,0.0,18.268913269043,0.0,0.0,0.0,1.83155691623688,17.8272018432617,0.120451420545578,0.0,24.8779563903809,0.0,450.0,0.0,0.696482062339783,921.848571777344,0.0,25.4913864135742,0.444444447755814,0.0,0.0,0.450664043426514,1033.14611816406,2.03703689575195,24.1590156555176,0.0,0.169980317354202,1394.52294921875,0.0,0.0,0.0,0.0,2.0,0.0,1395.05151367188,2.74640130996704,0.0,1136.58337402344,7.68199014663696,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,18.0,0.0,3.0,97.4599990844727,0.0,0.0,0.0,0.0,0.0,0.75,0.273471415042877,0.0,1.0,1.65096366405487,0.0,11.0769233703613,10.0080718994141,-0.0995837524533272,6.83080291748047,0.0,0.0,62.0,0.0233176965266466,6.01974439620972,0.0,0.0,2.486496925354,4.48148155212402,1.0,0.0,0.0,1.20511829853058,3.18600940704346,2.72108840942383,-0.0592423751950264,5.70230436325073,0.0240562614053488,0.0,3.51411080360413,0.036413986235857,4.07534074783325,0.0366753078997135,0.398974478244781,135.0,0.551549732685089,1.30139529705048,3.05712747573853,0.0,0.0,0.561210513114929,0.0,3.0,0.0,1.92928433418274,0.0,0.494060397148132,1.0,1.22185516357422,0.0,0.0,0.868330419063568,0.0,0.0680413842201233,0.0,0.0,0.146608799695969,0.736303150653839,0.0,0.0,1.0,0.0,3.14734530448914,0.0,0.0,0.0,4.70043992996216,6.42857313156128,0.0,3.29319500923157,0.0,2.33381581306458,0.0,205.059997558594,0.312949061393738,1.4763765335083,0.0,0.0,16.8178520202637,1.0,0.0,0.25,0.858450591564178,15.1034860610962,0.0496550165116787,0.0,21.5420475006104,0.0,246.0,0.0,0.466823786497116,555.133056640625,0.0,21.4876613616943,0.428571432828903,0.0,0.0,0.211075484752655,628.626892089844,0.0,18.4560260772705,1.0,0.0781631097197533,830.966979980469,0.0,0.0,0.0,3.0,0.0,0.0,761.833862304688,0.0,0.0,480.485900878906,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C9H2,24.0,0.0,3.0,,0.0,0.0,2.0,0.5,1.0,0.800000011920929,0.386661142110825,0.0,0.0,9.37767028808594,0.0,15.3900003433228,13.6649255752563,-0.240159466862679,11.8114175796509,0.0,0.0,92.0,0.0162620153278112,9.20270824432373,0.0,0.0,2.16528463363647,7.69526624679565,0.0,0.0,0.079056940972805,1.03125095367432,3.51384210586548,4.5,0.082661084830761,7.84785556793213,0.0799579620361328,0.0,4.36996507644653,-0.103683397173882,6.14264965057373,0.100718222558498,0.164266422390938,280.0,1.22619640827179,0.0,5.03637409210205,0.0,0.0,1.72813856601715,0.0,3.0,0.0,3.3944194316864,0.0,1.8248518705368,0.0,2.46581244468689,0.144337564706802,0.0,1.52085471153259,0.0,0.170103460550308,0.0,0.0,0.234292045235634,0.765146315097809,1.0,1.0,1.0,0.0,3.14734530448914,1.0,0.0,0.0,5.24792766571045,12.2526407241821,0.0,7.06551456451416,0.0,5.35523653030396,0.0,1102.05004882812,0.677426218986511,3.65130186080933,0.0,0.0,35.9199523925781,0.0,0.0,0.0,2.66158413887024,25.3985843658447,0.0786107331514359,0.0,35.6617698669434,0.0,721.0,0.0,1.52466058731079,1304.86437988281,1.0,35.6408004760742,0.444444447755814,0.0,0.0,1.00441408157349,1477.19299316406,0.0,42.4930610656738,1.0,0.518423974514008,1940.74572753906,0.0,1.0,0.0,0.0,4.0,0.0,1833.34228515625,1.90865612030029,0.0,1696.07177734375,0.718608200550079,6.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0278811901807785,0.0,0.0,0.0,0.0,3.0,2.70710682868958,-0.0112892696633935,0.0,0.0,0.0,6.0,-0.00265132472850382,1.41421353816986,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.720241606235504,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,2.41835045814514,0.0,1.06290197372437,0.0,0.462910056114197,0.0,19.0100002288818,0.0,0.0,0.0,0.0,10.7127532958984,0.0,0.0,0.0,0.0,3.95173740386963,0.0,0.0,2.95173740386963,0.0,4.0,0.0,0.0,81.0053176879883,0.0,0.0,0.5,0.0,0.0,0.0,56.6020469665527,0.0,0.0,2.0,0.0,23.3460159301758,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,19.0,0.0,1.0,34.1399993896484,0.0,0.0,0.0,0.0,0.0,1.0,0.0570435300469398,0.0,0.0,8.73702907562256,0.0,9.55102062225342,9.25914859771729,0.000557311635930091,10.127366065979,0.0,0.0,66.0,-0.0162229556590319,6.2876935005188,0.0,0.0,1.88458144664764,4.02216053009033,0.0,0.0,0.0,0.772165536880493,3.02254009246826,1.91999995708466,-0.0115078771486878,5.54716634750366,0.0518340393900871,0.0,4.2090048789978,-0.00129119679331779,4.48649168014526,0.068462461233139,0.259679704904556,130.0,0.584611296653748,0.5,3.81595873832703,0.0,0.0,0.79638934135437,0.0,7.0,0.0,3.07484126091003,0.0,0.87075275182724,1.0,1.70910620689392,0.0,0.0,1.1527236700058,0.0,0.151374712586403,0.0,0.0,0.24254684150219,0.87869268655777,0.0,0.0,2.0,0.0,2.38110160827637,0.0,0.0,0.0,4.70043992996216,6.80516195297241,0.0,3.91012239456177,0.0,2.75538396835327,0.0,285.029998779297,0.257319629192352,1.96331775188446,0.0,0.0,14.9089260101318,0.0,0.0,0.0,1.3675183057785,15.2731170654297,0.0534484498202801,2.0,20.7710227966309,0.0,226.0,0.0,0.900191307067871,698.903930664062,0.0,20.8269233703613,0.5,0.0,0.0,0.399133712053299,813.083618164062,0.0,17.4911079406738,0.0,0.210860431194305,1100.84362792969,0.0,0.0,0.0,2.0,0.0,0.0,1024.65747070312,0.0,0.0,652.684997558594,0.0,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,15.0,0.0,1.0,,0.0,2.16745042800903,0.0,0.0,0.0,0.800000011920929,0.257276147603989,0.0,2.0,5.69588470458984,0.0,11.484375,10.5102252960205,-0.151150017976761,5.75657844543457,0.0,0.0,72.0,0.0412155240774155,7.34333658218384,0.0,0.0,1.14638590812683,5.91499996185303,1.0,0.0,0.0707106813788414,0.696923434734344,1.91570425033569,3.81096410751343,0.0456386096775532,6.23109436035156,0.067430354654789,0.0,1.96180355548859,-0.164017975330353,4.67089414596558,0.032022051513195,0.0,228.0,0.419836312532425,0.0,3.90320348739624,0.0,0.0,0.503469109535217,0.0,5.0,0.0,2.43085741996765,0.0,0.357917159795761,0.0,1.33397555351257,0.144337564706802,0.0,0.893950521945953,0.0,0.20412415266037,0.0,0.0,0.131094351410866,0.912320673465729,1.0,0.0,0.0,0.0,1.19055080413818,0.0,0.0,0.0,4.90689039230347,8.47770118713379,0.0,4.9884729385376,0.0,3.46341633796692,0.0,415.059997558594,0.301312297582626,2.16759896278381,0.0,0.0,23.3421745300293,0.0,0.0,0.0,1.3986439704895,21.3062553405762,0.0,0.0,28.3607444763184,0.0,411.0,0.0,0.644287526607513,898.305236816406,0.0,18.7186870574951,0.444444447755814,0.0,0.0,0.269269406795502,993.48828125,0.0,20.6632518768311,1.0,0.149924233555794,1223.16967773438,0.0,0.0,0.0,0.0,1.0,0.0,915.996765136719,0.0,0.0,806.70068359375,0.0,6.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,21.0,0.0,6.0,0.0,0.0,0.0,6.0,0.0,0.0,0.25,0.189304560422897,0.0,0.0,0.0,0.0,10.0833330154419,9.46410179138184,-3.46944695195361e-18,0.0,0.0,0.0,60.0,-0.0946522802114487,5.46410179138184,0.0,0.0,3.64273452758789,3.3950617313385,0.0,0.0,0.0,1.15470051765442,4.97606754302979,1.5625,-0.0473261401057243,5.154700756073,0.015625,0.0,7.01965713500977,3.46944695195361e-18,4.97606754302979,0.106302507221699,0.666666686534882,102.0,2.77899146080017,0.0,2.87293410301208,0.0,0.0,3.65978360176086,0.0,0.0,0.0,1.65868926048279,0.0,4.78164720535278,0.0,0.829344630241394,0.0,0.0,0.222222223877907,0.0,0.0370370373129845,0.0,0.0,0.222222223877907,0.375978887081146,0.0,0.0,0.0,0.0,9.1254653930664,0.0,0.0,0.0,4.58496236801147,9.80336093902588,0.0,4.90168046951294,0.0,4.15168046951294,0.0,12.0600004196167,0.85042005777359,4.0044116973877,0.0,0.0,58.2765197753906,0.0,0.0,0.0,2.00220584869385,23.7104244232178,0.482142865657806,0.0,41.4208488464355,0.0,174.0,0.0,1.00110292434692,1112.02917480469,0.0,90.6973724365234,0.200000002980232,0.0,0.0,0.45367643237114,1287.06384277344,0.0,69.986946105957,0.0,0.120535716414452,1797.39135742188,0.0,0.0,0.0,0.0,0.0,0.0,1744.31628417969,0.0,0.0,845.620544433594,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,46.0,2.0,5.0,154.190002441406,0.0,2.38110160827637,0.0,0.0,3.0,1.0,1.45464694499969,1.0,2.0,3.10826730728149,0.0,27.24609375,23.1814346313477,-1.18726825714111,9.16432857513428,0.0,0.0,154.0,0.988088190555573,14.5120763778687,0.0,0.0,4.76305818557739,12.4592590332031,1.0,0.0,0.0,3.25765705108643,8.52832508087158,8.6982250213623,-0.931849837303162,14.038197517395,0.0422115363180637,0.20412415266037,10.9171991348267,0.804948806762695,9.41777324676514,0.0562153607606888,0.428855359554291,704.0,1.39180076122284,1.42381393909454,8.42908096313477,0.0,0.0833333358168602,1.88547956943512,1.8318430185318,5.0,0.0,5.84530067443848,0.0,1.98734414577484,0.0,4.29439067840576,0.0,0.0,2.49477934837341,0.0,0.151374712586403,0.0,0.0,0.234116762876511,0.777329981327057,1.0,0.0,1.0,0.0,7.98217487335205,0.0,0.0,0.0,5.95419645309448,15.658763885498,0.0,8.6140718460083,0.0,6.05782175064087,0.0,1006.15997314453,0.827982544898987,3.87954211235046,0.0,0.382096260786057,49.9971656799316,0.0,0.0361295826733112,0.0,2.63299870491028,47.0432205200195,0.120112083852291,0.0,66.2425689697266,0.0104297120124102,2872.0,0.0,1.57254135608673,1746.84399414062,2.0,65.1478652954102,0.5,0.0,0.0,0.821957111358643,2029.23486328125,0.0,78.1131744384766,3.0,0.40568420290947,2839.3603515625,1.0,0.0,0.0,3.0,0.0,4.0,2918.36889648438,0.846259415149689,0.0,2872.54711914062,1.32432758808136,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+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%2C1-2H3,45.0,0.0,3.0,59.3199996948242,0.0,0.0,1.0,0.0,2.0,1.0,0.813556492328644,2.0,2.0,12.9015808105469,0.0,25.6198348999023,22.8111896514893,-0.402275860309601,18.8104515075684,0.0,0.16666667163372,164.0,-0.0640037804841995,14.5350608825684,2.62383675575256,0.512891709804535,6.26239585876465,10.5081214904785,0.0,1.0,0.407229274511337,3.6721932888031,7.57810211181641,6.53333330154419,0.162132665514946,14.3701820373535,0.549978196620941,0.455341815948486,9.41362380981445,-0.106892615556717,10.7517795562744,0.551956474781036,0.977823317050934,802.0,2.65281128883362,0.0,7.99652194976807,0.16666667163372,0.340206921100616,2.64596772193909,0.534522473812103,9.0,0.0,6.24100828170776,0.547409534454346,2.83434271812439,0.0,4.09077978134155,0.496193736791611,1.0,2.86434149742126,0.0,1.08287715911865,2.0,1.0,1.33655846118927,0.769842267036438,0.0,1.0,1.0,2.0,7.59643507003784,0.0,0.0,4.08664894104004,5.95419645309448,17.4452991485596,0.0,9.79046726226807,0.0,8.17801570892334,0.0,1774.07995605469,1.72739160060883,5.42592525482178,0.0,0.200000002980232,45.9022827148438,0.0,0.180165395140648,0.0,3.28058481216431,38.523738861084,0.283230572938919,0.0,59.7523536682129,0.105062037706375,2982.0,0.0,2.18721675872803,1809.13952636719,3.0,64.0767974853516,0.5,1.0,0.0,1.15254080295563,2135.46630859375,0.5,53.4645805358887,1.0,0.59084278345108,2785.6416015625,0.0,0.0,0.0,1.0,3.0,3.0,2722.4501953125,2.62408518791199,0.0,2581.1298828125,3.7276782989502,13.0,1.78885436058044,1.0,0.0,0.0,0.0,0.25,0.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.666666686534882,0.0509229935705662,0.0,0.0,3.30192732810974,0.0,6.125,5.98312759399414,-0.0152897946536541,5.65685415267944,0.0,0.0,36.0,-0.00233003846369684,3.78769373893738,0.0,0.0,0.81649661064148,2.51999998092651,0.0,0.0,0.0,0.577350258827209,0.760079681873322,1.79999995231628,-0.00136178592219949,3.3650438785553,0.0277777779847383,0.0,1.13807117938995,-0.0231314580887556,2.30453038215637,0.0629940778017044,0.0,58.0,0.436435788869858,0.0,1.4267463684082,0.0,0.0,0.344206035137177,0.0,4.0,0.0,1.30473780632019,0.0,0.499412149190903,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.16666667163372,0.553946316242218,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,4.0,5.57718801498413,0.0,2.95526051521301,0.0,2.30930733680725,0.0,88.0199966430664,0.377964466810226,1.30749583244324,0.0,0.0,23.4255065917969,0.0,0.0,0.0,0.681525647640228,11.9034748077393,0.0,0.0,17.8069496154785,0.0,62.0,0.0,0.59917026758194,452.600219726562,0.0,14.8069496154785,0.400000005960464,0.0,0.0,0.125988155603409,480.79052734375,0.0,5.90347480773926,0.0,0.0,564.630737304688,0.0,0.0,0.0,0.0,0.0,0.0,375.508026123047,0.0,0.0,101.468994140625,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,21.0,0.0,4.0,46.5299987792969,0.0,0.0,3.0,0.0,1.0,1.0,0.447163045406342,1.0,1.0,0.333333343267441,0.0,13.0666666030884,11.5854215621948,-0.157512053847313,6.03235626220703,0.0,0.0,72.0,-0.194338232278824,6.9135913848877,0.0,0.0,3.19981026649475,5.36507940292358,1.0,0.0,0.0,1.44280898571014,2.98479056358337,3.5,0.164240017533302,6.62033891677856,0.020833333954215,0.0,4.72616195678711,-0.00204457435756922,5.00685262680054,0.0793735086917877,0.520220041275024,181.0,1.36522090435028,0.5,3.03159093856812,0.0,0.0,1.24924266338348,0.666666686534882,2.0,0.0,2.52105569839478,0.0,1.73380899429321,0.0,1.43489241600037,0.0,0.0,0.699505209922791,0.0,0.0555555559694767,0.0,0.0,0.205950379371643,0.91010445356369,0.0,0.0,0.0,0.0,5.79836463928223,0.0,0.0,0.0,4.90689039230347,9.89744091033936,0.0,5.08912324905396,0.0,4.01665639877319,0.0,274.059997558594,0.720471560955048,2.64384078979492,0.0,0.0,40.4616661071777,0.0,0.0,0.0,1.41685914993286,22.1835803985596,0.167235270142555,0.0,35.4774436950684,0.0,374.0,0.0,1.00280737876892,930.577270507812,1.0,46.2324714660645,0.5,0.0,0.0,0.445324182510376,1047.67028808594,0.0,34.4479637145996,1.0,0.17229925096035,1391.07458496094,0.0,0.0,0.0,1.0,1.0,0.0,1304.79309082031,0.447213590145111,0.0,897.978942871094,2.00414514541626,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,38.0,2.0,4.0,,0.0,0.333333343267441,1.0,0.0,3.0,0.888888895511627,0.740772068500519,2.0,1.0,7.44107437133789,0.0,20.7270412445068,18.5182971954346,-0.395265847444534,17.6330165863037,0.0,0.0,132.0,-0.152308851480484,12.5460453033447,0.0,0.0,3.5709273815155,9.97229957580566,0.0,0.0,0.0,1.7057853937149,4.87999296188354,5.99728393554688,0.277015149593353,11.2188606262207,0.0662677958607674,0.0,6.86026287078857,-0.149510130286217,9.03736305236816,0.094033494591713,0.25,710.0,1.03859579563141,0.0,7.10737991333008,0.0,0.0,1.22557258605957,0.825481832027435,8.0,0.0,5.91156578063965,0.0,1.36988759040833,0.0,3.66904950141907,0.0,0.0,2.8011519908905,0.0,0.219416096806526,0.0,0.0,0.426455110311508,0.74639230966568,0.0,0.0,0.0,0.0,5.95735359191895,0.0,0.0,0.0,5.70043992996216,15.0645732879639,0.0,8.46217250823975,0.0,5.86330652236938,0.0,1375.06994628906,0.672832727432251,3.6948127746582,0.0,0.608220219612122,37.5306053161621,0.0,0.0,0.0,2.40124607086182,32.9411239624023,0.0363085232675076,2.0,47.5494422912598,0.0,2011.0,0.0,1.60073208808899,1497.61169433594,1.0,47.8535308837891,0.470588237047195,0.0,0.0,0.746604859828949,1709.32800292969,0.200000002980232,39.8816719055176,3.0,0.442419350147247,2289.68432617188,0.0,0.0,0.0,1.0,3.0,0.0,2235.75927734375,2.49999976158142,0.0,1836.17663574219,2.48815250396729,12.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,5.0,0.0,0.0,26.0200004577637,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0269772820174694,0.0,0.0,6.08364343643188,0.0,5.14285707473755,5.11288404464722,-0.00865923427045345,3.04182171821594,0.0,0.0,30.0,-0.00447217142209411,3.3938467502594,0.0,0.0,0.40824830532074,2.34375,0.0,0.0,0.0,0.288675129413605,0.433012694120407,1.5,-0.000343292398611084,2.74318218231201,0.102062076330185,0.0,0.40824830532074,-1.39431194838835e-05,1.89384686946869,0.0589255653321743,0.0,45.0,0.235702261328697,0.0,1.30671286582947,0.0,0.0,0.25,0.0,0.0,0.0,0.901047587394714,0.0,0.235702261328697,0.0,0.20412415266037,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.102062076330185,0.322519570589066,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.80735492706299,4.69023466110229,0.0,3.14982986450195,0.0,2.39809012413025,0.0,358.010009765625,0.16666667163372,1.64982986450195,0.0,0.0,7.35998821258545,1.0,0.0,0.0,1.13416683673859,7.16618537902832,0.0,0.0,8.33237075805664,0.0,42.0,0.0,0.779039084911346,327.382263183594,1.0,5.33237028121948,0.25,0.0,0.0,0.117851130664349,338.857635498047,0.0,1.16618525981903,0.0,0.0,374.345489501953,0.0,0.0,0.0,0.0,0.0,0.0,222.997207641602,0.0,0.0,36.6865196228027,0.0,0.0,0.0,6.0,5.0,0.0,0.0,0.0,0.0
+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%29,16.0,0.0,3.0,110.029998779297,0.0,0.0,0.0,0.0,1.0,1.0,0.298336118459702,1.0,0.0,1.65096366405487,0.0,12.0714282989502,10.7675848007202,-0.236037582159042,5.85380077362061,0.0,0.0,68.0,0.0752434656023979,6.38282871246338,0.0,0.0,2.110426902771,4.67999982833862,1.0,0.0,0.0,2.25170421600342,2.52277731895447,4.3878116607666,0.0536388121545315,6.75492286682129,0.0240562614053488,0.353553384542465,3.0443069934845,-0.0475464202463627,3.87427687644958,0.0499732792377472,0.117851130664349,170.0,0.610434114933014,1.5,2.77535319328308,0.0,0.0,0.623062372207642,1.5,3.0,0.0,2.10221409797668,0.0,0.652079582214355,0.0,1.44199883937836,0.0,0.0,0.472422391176224,0.0,0.0680413842201233,0.0,0.0,0.184195280075073,0.878637135028839,1.0,0.0,1.0,0.0,1.65096366405487,0.0,0.0,0.0,4.80735492706299,7.84846973419189,0.0,4.43060493469238,0.0,3.26190948486328,0.0,394.070007324219,0.565622448921204,1.67259275913239,0.200000002980232,0.0,23.9456043243408,1.0,0.0263853166252375,0.0,1.00856387615204,25.1114349365234,0.0416666679084301,0.0,27.7571105957031,0.0,323.0,0.0,0.623534619808197,789.323608398438,0.0,20.8252925872803,0.5,0.0,0.0,0.313660830259323,859.956176757812,0.0,17.8306789398193,0.0,0.0884123668074608,1144.84313964844,1.0,0.0,0.0,2.0,1.0,0.0,945.917175292969,1.04004192352295,0.0,681.85009765625,1.65096366405487,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,19.0,0.0,2.0,52.5999984741211,0.0,0.0,0.0,0.0,2.0,0.800000011920929,0.560497939586639,2.0,2.0,3.30192732810974,0.0,12.0714282989502,10.5520420074463,-0.398015141487122,8.59655952453613,0.0,0.0,64.0,0.200271517038345,6.68507051467896,0.0,0.0,2.17851138114929,5.77777767181396,0.0,0.0,0.0,0.804737865924835,2.61734342575073,3.27272725105286,-0.0743746683001518,5.44592428207397,0.0277777779847383,0.0,2.65258955955505,0.0291616916656494,4.71387338638306,0.0277777779847383,0.235702261328697,184.0,0.50809121131897,0.142857149243355,2.94971776008606,0.0,0.0,0.528737425804138,1.06904494762421,4.0,0.0,2.01174688339233,0.0,0.459544599056244,0.0,1.30858826637268,0.0,0.0,1.00191926956177,0.0,0.0833333358168602,0.0,0.0,0.096225045621395,0.765966534614563,0.0,0.0,2.0,0.0,2.40685200691223,0.0,0.0,0.0,4.80735492706299,7.9423942565918,0.0,3.9543604850769,0.0,2.56051349639893,0.0,394.040008544922,0.25,1.72709548473358,0.0,0.142857149243355,17.0978755950928,0.0,0.0,0.0,0.978095650672913,15.9925518035889,0.0277777779847383,0.0,20.8773059844971,0.0,327.0,0.0,0.57672393321991,627.04638671875,0.0,22.3209190368652,0.444444447755814,0.0,0.0,0.270205736160278,694.000244140625,0.111111111938953,16.6567363739014,2.0,0.146443098783493,883.712585449219,0.0,0.0,0.0,2.0,0.0,0.0,839.52197265625,1.78885436058044,0.0,574.790283203125,2.00788974761963,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,43.0,0.0,6.0,118.480003356934,0.0,0.0,1.0,0.25,1.0,0.857142865657806,0.753110826015472,1.0,1.0,4.52188587188721,0.0,24.2711067199707,21.27565574646,-0.371339350938797,14.4383792877197,0.0,0.0,146.0,0.121464982628822,12.7756938934326,1.46579539775848,0.0,5.68117904663086,9.42768573760986,1.0,0.0,0.0,4.51871728897095,8.07079792022705,7.038733959198,-0.0368135124444962,13.8419399261475,0.0481125228106976,0.642228543758392,10.8452682495117,-0.245803594589233,8.79303169250488,0.0817336365580559,0.838727176189423,588.0,1.48486232757568,2.19557762145996,7.15690565109253,0.0,0.144337564706802,1.75102126598358,0.812599003314972,6.0,0.0,5.58405637741089,0.0,1.94033169746399,1.0,3.66032886505127,0.0,0.0,2.74849605560303,0.0,0.136082768440247,1.0,0.0,0.276854544878006,0.777465999126434,0.0,0.0,2.0,0.0,6.48384094238281,0.0,0.0,1.50699305534363,5.80735492706299,14.9818801879883,0.0,8.51706409454346,0.0,6.66270399093628,0.0,765.130004882812,1.25786304473877,3.72386336326599,0.0,0.0,51.7134284973145,0.0,0.0781292915344238,0.0,2.46102857589722,44.0287208557129,0.118116065859795,0.0,62.6876525878906,0.00449957698583603,2154.0,0.0,1.58153247833252,1668.76000976562,0.0,62.3683853149414,0.461538463830948,0.0,0.0,0.81821471452713,1928.88525390625,0.0,63.2957305908203,1.0,0.467776983976364,2724.533203125,1.0,0.0,0.0,4.0,1.0,3.0,2691.50561523438,0.792028784751892,0.0,2528.32861328125,1.16361248493195,10.0,0.0833333358168602,0.0,0.0,1.0,0.0,0.0,0.0
+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%2C1-3H3,39.0,0.0,5.0,27.6900005340576,0.0,0.0,0.0,0.0,3.0,1.0,0.433087289333344,3.0,0.0,21.7277736663818,0.0,22.6800003051758,19.8217792510986,-0.223544538021088,18.0246696472168,0.0,0.0,140.0,-0.0238341130316257,13.564811706543,3.39004015922546,0.0,3.74524021148682,11.4075002670288,0.0,0.0,0.0,2.01131105422974,5.30019283294678,7.33506965637207,0.0377779640257359,12.0255289077759,0.087630569934845,0.20412415266037,5.92872953414917,-0.0549494549632072,9.36515808105469,0.0693057775497437,0.348461717367172,814.0,1.82908844947815,0.0,7.46414279937744,0.0,0.102062076330185,2.1013240814209,0.0,13.0,0.0,5.6310772895813,0.0,1.89715969562531,0.0,3.70964646339417,0.0,1.0,2.59251117706299,0.0,0.268728733062744,1.0,0.0,0.290612131357193,0.967467606067657,0.0,0.0,2.0,0.0,1.9222846031189,0.0,0.0,1.32402980327606,5.80735492706299,16.8516178131104,0.0,9.69602966308594,0.0,7.39659214019775,0.0,2608.03002929688,1.36241543292999,4.55578422546387,0.0,0.400594353675842,30.3234062194824,0.0,0.176776692271233,0.0,2.99976396560669,31.9925518035889,0.201184466481209,0.0,42.988826751709,0.0589255653321743,2492.0,0.0,1.84432637691498,1737.19714355469,0.0,42.6530113220215,0.5,0.0,0.0,1.02273321151733,1961.212890625,0.595275402069092,36.6567344665527,0.0,0.603829324245453,2588.88305664062,0.0,0.0,0.0,0.0,6.0,0.0,2489.35864257812,7.11540079116821,0.0,2123.67895507812,2.53436899185181,16.0,1.56827390193939,0.0,3.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,17.0,0.0,4.0,60.1599998474121,0.0,0.0,2.0,0.0,0.0,0.5,0.135993793606758,0.0,0.0,0.5,0.0,10.0833330154419,9.30096530914307,0.000715754518751055,5.11154460906982,0.0,0.0,58.0,-0.0212455000728369,5.51974439620972,0.0,0.0,2.66998910903931,3.80622839927673,0.0,0.0,0.0,1.16385459899902,2.97765898704529,2.25,-0.033577099442482,5.28918552398682,0.020833333954215,0.0,4.23471641540527,-0.0715056657791138,4.08701467514038,0.0685906410217285,0.438832193613052,110.0,0.94173264503479,0.5,2.58578085899353,0.0,0.0,1.09986865520477,0.0,2.0,0.0,1.98182582855225,0.0,1.14176058769226,1.0,1.08014357089996,0.0,0.0,0.420854866504669,0.0,0.0555555559694767,0.0,0.0,0.198741674423218,0.553967356681824,0.0,0.0,0.0,0.0,3.53277564048767,0.0,0.0,0.0,4.58496236801147,7.26354789733887,0.0,3.66602420806885,0.0,2.89460110664368,0.0,124.059997558594,0.511299014091492,1.90005350112915,0.0,0.0,29.6944217681885,1.0,0.0,0.200000002980232,1.15187275409698,17.3427772521973,0.106913715600967,0.0,26.910343170166,0.0,188.0,0.0,0.591205477714539,671.283203125,0.0,31.6846027374268,0.333333343267441,0.0,0.0,0.284130305051804,759.587097167969,0.0,29.1615123748779,0.0,0.0723724663257599,1009.60852050781,0.0,0.0,0.0,2.0,0.0,0.0,904.378234863281,0.0,0.0,485.589569091797,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,41.0,2.0,5.0,,0.0,2.38110160827637,0.0,0.0,3.0,1.0,1.06620156764984,3.0,2.0,4.39190816879272,0.0,24.2711067199707,20.7338409423828,-0.779549896717072,9.80857467651367,0.0,0.0,138.0,0.59689736366272,13.2735185623169,0.0,0.0,4.00450420379639,11.4075002670288,1.0,0.0,0.0,2.64660596847534,7.04836750030518,7.65052080154419,-0.703916966915131,12.1289386749268,0.0422115363180637,0.25,8.68505859375,0.746209442615509,8.94894886016846,0.0517708286643028,0.164266422390938,633.0,1.22102105617523,1.31037068367004,7.49246788024902,0.0,0.0,1.68742859363556,1.73205077648163,5.0,0.0,5.39859533309937,0.0,1.77934956550598,0.0,3.64358472824097,0.0,0.0,2.25767683982849,0.0,0.151374712586403,0.0,0.0,0.251375645399094,0.91655284166336,1.0,0.0,2.0,0.0,5.03232908248901,0.0,0.0,0.0,5.80735492706299,15.699312210083,0.0,8.61942958831787,0.0,6.16586446762085,0.0,1453.11999511719,0.840790271759033,3.97224426269531,0.0,0.360562384128571,40.9889869689941,0.0,0.0510949455201626,0.0,2.69823408126831,41.7160797119141,0.041490912437439,0.0,52.1403656005859,0.0,2240.0,0.0,1.69896376132965,1740.57543945312,0.0,55.3205757141113,0.5,0.0,0.0,0.9185471534729,1979.82788085938,0.284218370914459,61.4680061340332,3.0,0.492772251367569,2709.419921875,1.0,0.0,0.0,3.0,1.0,0.0,2685.04223632812,2.30076956748962,0.0,2642.88720703125,3.53539276123047,5.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FCClN%2Fc2-1-3,0.0,0.0,0.0,23.7900009155273,0.0,0.0,1.0,0.0,0.0,1.0,0.127181217074394,0.0,0.0,0.0,0.0,3.0,2.70710682868958,-0.0706582590937614,0.0,0.0,0.0,6.0,0.00706765288487077,1.41421353816986,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.723318219184875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,2.08110690116882,0.0,0.790553510189056,0.0,0.253546267747879,0.0,2.01999998092651,0.0,0.0,0.0,0.0,11.0727415084839,0.0,0.0,0.0,0.0,4.11792278289795,0.0,0.0,3.44227266311646,0.0,4.0,0.0,0.0,47.3094863891602,0.0,0.0,0.5,0.0,0.0,0.0,32.8861351013184,0.0,0.0,0.0,0.0,13.36851978302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C11H2,28.0,0.0,2.0,,0.0,0.5,0.0,1.41421353816986,0.0,1.0,0.326033592224121,0.0,1.0,14.3924131393433,0.0,15.8790168762207,14.6564893722534,-0.179606214165688,14.4207906723022,0.0,0.0,108.0,0.00248445593751967,10.2203464508057,0.0,0.0,2.58604741096497,7.51300716400146,0.0,0.0,0.0298142395913601,1.25089049339294,3.69925904273987,4.26035499572754,0.0118476944044232,9.0899429321289,0.0809346437454224,0.0,5.05335521697998,0.0358746461570263,7.41226863861084,0.144024193286896,0.136082768440247,346.0,2.27472257614136,0.0,5.82879686355591,0.0,0.0,3.15866279602051,0.0,4.0,0.0,4.62664175033569,0.0,3.89306855201721,0.0,3.11371231079102,0.144337564706802,0.0,2.17678999900818,0.0,0.268728733062744,0.0,0.0,0.321817278862,0.734995484352112,2.0,4.0,0.0,0.0,1.53261888027191,1.0,0.0,0.0,5.39231729507446,12.1555290222168,0.0,8.24893474578857,0.0,7.12454414367676,0.0,1261.06005859375,0.98254805803299,5.94784021377563,0.0,0.0,29.5519638061523,0.0,0.0,0.0,4.53839540481567,29.3695545196533,0.176776692271233,0.0,41.6260566711426,0.0,925.0,0.0,3.46967554092407,1149.76879882812,1.0,39.2444381713867,0.5,0.0,0.0,2.2895667552948,1334.36315917969,0.0,33.9027099609375,0.0,1.40211200714111,1803.46496582031,0.0,0.0,0.0,0.0,0.0,2.0,1728.79504394531,0.0,0.0,1592.57690429688,0.0,11.0,0.0,1.0,3.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,7.73231601715088,0.0,6.125,5.81999111175537,0.0,3.96540641784668,0.0,0.0,34.0,0.0,3.9318516254425,0.0,0.0,0.492799282073975,3.11111116409302,0.0,0.0,0.0,0.20412415266037,0.594861328601837,1.79999995231628,0.0,2.91228413581848,0.0320750139653683,0.0,0.492799282073975,0.0,2.30209517478943,0.0185185186564922,0.0,60.0,0.179152488708496,0.0,1.59538793563843,0.0,0.0,0.174792468547821,0.0,5.0,0.0,1.10517168045044,0.0,0.119434997439384,0.0,0.348461717367172,0.0,0.0,0.144337564706802,0.0,0.102062076330185,0.0,0.0,0.0721687823534012,0.87207019329071,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,4.67120838165283,0.0,2.60760712623596,0.0,1.6148077249527,0.0,200.0,0.096225045621395,1.03527474403381,0.0,0.0,8.0,0.0,0.0,0.0,0.589121699333191,8.0,0.0,0.0,9.0,0.0,64.0,0.0,0.335167527198792,387.989349365234,0.0,7.0,0.400000005960464,0.0,0.0,0.0823979601264,404.009490966797,0.0,3.0,1.0,0.0261891391128302,453.287109375,0.0,1.0,0.0,0.0,0.0,0.0,327.250152587891,2.00414514541626,0.0,119.919326782227,0.5,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,32.0,0.0,3.0,46.6100006103516,0.0,0.0,1.0,0.0,1.0,0.800000011920929,0.542907118797302,3.0,2.0,7.29205322265625,0.0,19.0476188659668,15.8280630111694,-0.286323249340057,14.2187824249268,0.0,0.0,96.0,-0.0641415268182755,10.082447052002,0.0,0.0,2.78817558288574,9.90397834777832,0.0,0.0,0.0,1.10490465164185,4.64399576187134,5.28979587554932,0.222382694482803,8.02384567260742,0.0240562614053488,0.0,6.87403726577759,-0.224290192127228,6.61249589920044,0.0447789765894413,0.252697080373764,296.0,1.15230226516724,0.200000002980232,5.21059322357178,0.0,0.0,1.76410114765167,0.63245552778244,3.0,0.0,4.04826259613037,0.0,2.22228002548218,0.0,2.64796280860901,0.0,0.0,1.52387678623199,0.0,0.0680413842201233,0.0,0.0,0.135508760809898,0.887234389781952,0.0,0.0,2.0,0.0,4.25141477584839,1.0,0.0,0.0,5.39231729507446,13.5734367370605,0.0,7.7458233833313,0.0,4.81777048110962,0.0,1429.05004882812,0.462558060884476,3.47140550613403,0.0,0.0,31.3961486816406,0.0,0.0,0.0,2.40588784217834,24.7786617279053,0.088229551911354,0.0,32.2727813720703,0.0,888.0,0.0,1.60089433193207,1353.05261230469,0.0,40.1422080993652,0.444444447755814,0.0,0.0,0.910751640796661,1533.67407226562,0.381571412086487,42.2249526977539,2.0,0.45286962389946,2049.28735351562,0.0,0.0,0.0,2.0,6.0,0.0,2320.94677734375,5.30713558197021,0.0,2265.66381835938,3.52267241477966,4.0,0.0,2.0,5.0,0.0,0.0,0.0,0.0
+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%29,23.0,0.0,3.0,46.3300018310547,0.0,1.5,0.0,0.0,1.0,1.0,0.420452952384949,2.0,1.0,3.76916909217834,1.0,14.4099721908569,12.9578189849854,-0.405461221933365,7.94180536270142,0.0,0.0,88.0,0.360099762678146,8.723876953125,0.0,0.0,2.09335231781006,6.96320009231567,1.0,0.0,0.0360843911767006,1.03025674819946,3.1781849861145,3.99583768844604,-0.304866284132004,7.42801809310913,0.0818603560328484,0.0,4.05087852478027,0.23638890683651,5.9191722869873,0.114694587886333,0.0833333358168602,326.0,0.842056930065155,0.0,4.6585807800293,0.0,0.0,1.13996815681458,0.5,3.0,0.0,3.6934642791748,0.0,1.31128811836243,0.0,2.60328769683838,0.096225045621395,0.0,1.99047183990479,0.0,0.272165536880493,0.0,0.0,0.415355086326599,0.754496335983276,2.0,0.0,0.0,0.0,3.74492192268372,0.0,0.0,0.0,5.16992521286011,11.2510347366333,0.0,6.81867361068726,0.0,5.03118896484375,0.0,990.059997558594,0.453836262226105,3.67008090019226,0.0,0.0,26.7566547393799,0.0,0.0,0.0,2.44198513031006,24.3329582214355,0.020833333954215,0.0,33.6354637145996,0.0,676.0,0.0,1.7319929599762,1207.44067382812,1.0,30.5012989044189,0.5,0.0,0.0,1.05641639232635,1369.88317871094,0.0833333358168602,26.6618537902832,0.0,0.691300928592682,1816.08374023438,0.0,0.0,0.0,0.0,2.0,0.0,1636.10144042969,1.94455397129059,0.0,1359.87475585938,1.78201687335968,6.0,0.0,1.0,2.0,1.0,0.0,0.0,0.0
+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%29,20.0,0.0,3.0,45.060001373291,0.0,0.0,2.0,0.5,1.0,0.800000011920929,0.352709263563156,2.0,1.0,1.65096366405487,0.0,13.0666666030884,11.4222850799561,-0.191585466265678,6.4474196434021,0.0,0.0,70.0,-0.0297609008848667,7.04091262817383,0.0,0.0,2.66405010223389,5.91499996185303,1.0,0.0,0.0,1.14693319797516,2.79942178726196,3.81096410751343,0.108924016356468,6.23216390609741,0.0240562614053488,0.0,3.42391967773438,-0.0737990215420723,5.02725315093994,0.0653127580881119,0.333333343267441,204.0,1.11230373382568,0.0,3.03359055519104,0.0,0.0,0.889656066894531,0.333333343267441,3.0,0.0,2.16881251335144,0.0,0.936864912509918,0.0,1.33240854740143,0.0,0.0,0.785817086696625,0.0,0.0680413842201233,0.0,0.0,0.184195280075073,0.746918797492981,0.0,0.0,0.0,0.0,2.40685200691223,1.0,0.0,0.0,4.90689039230347,9.74972629547119,0.0,4.80439043045044,0.0,3.50465774536133,0.0,415.059997558594,0.53787088394165,2.42682385444641,0.0,0.0,32.6944198608398,0.0,0.0,0.0,1.11445260047913,20.7858657836914,0.125400274991989,0.0,30.4366092681885,0.0,394.0,0.0,0.699345469474792,867.3154296875,0.0,38.1765632629395,0.444444447755814,0.0,0.0,0.341015696525574,957.790771484375,0.333333343267441,22.3388557434082,0.0,0.161826550960541,1227.57019042969,0.0,0.0,0.0,0.0,0.0,0.0,1122.13122558594,1.03570473194122,0.0,770.507629394531,1.66633629798889,6.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,14.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,1.0,0.0752622708678246,3.0,0.0,1.65096366405487,0.0,9.09090900421143,8.43072128295898,-0.0240425206720829,6.83080291748047,0.0,0.0,52.0,-0.0120851658284664,5.10906076431274,0.0,0.0,1.83847367763519,3.59999990463257,1.0,0.0,0.0,0.993793487548828,2.72335362434387,2.21453285217285,-0.00141777843236923,4.80337953567505,0.0680413842201233,0.0,2.77096581459045,-8.63958412082866e-05,3.35415959358215,0.137754127383232,0.232307806611061,95.0,1.52066850662231,0.0,2.6792049407959,0.0,0.0,1.88056206703186,0.0,0.0,0.0,1.46274888515472,0.0,1.93211650848389,0.0,1.04373681545258,0.0,0.0,0.196418553590775,0.0,0.0680413842201233,0.0,0.0,0.175366476178169,0.785869300365448,0.0,0.0,0.0,3.0,3.14734530448914,0.0,0.0,0.0,4.45943164825439,7.87793493270874,0.0,4.78990936279297,0.0,4.39344358444214,0.0,851.010009765625,0.863500475883484,2.98719000816345,0.0,0.0,11.7744693756104,0.0,0.0,0.0,2.15188241004944,11.3320922851562,0.179115906357765,0.0,15.6641836166382,0.0,150.0,0.0,1.3444105386734,642.672729492188,4.0,14.9962759017944,0.5,0.0,0.0,0.915320217609406,708.489624023438,0.721124768257141,11.3283681869507,0.0,0.174703046679497,915.533935546875,0.0,0.0,0.0,0.0,3.0,0.0,795.748779296875,2.88884544372559,0.0,469.149505615234,4.83966255187988,0.0,0.0,4.0,3.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,26.0,1.0,4.0,82.4800033569336,1.0,0.0,3.0,0.0,3.0,0.800000011920929,0.571382164955139,2.0,0.0,0.57235711812973,0.0,16.0555553436279,13.7591485977173,-0.443670034408569,3.48040437698364,0.0,0.0,86.0,0.329808801412582,8.41483306884766,0.0,0.0,3.35823965072632,6.96320009231567,0.0,0.0,0.0,1.80055010318756,4.78171539306641,4.56599283218384,-0.25175353884697,7.67812013626099,0.0161374304443598,0.176776692271233,6.22201204299927,0.0662044435739517,5.65634155273438,0.0614824593067169,0.284517794847488,247.0,2.22813415527344,0.0,4.40707874298096,0.0,0.0,3.04332137107849,0.0,1.0,0.0,3.02868127822876,0.0,3.2469265460968,0.0,1.80924606323242,0.0,0.0,1.007479429245,0.0,0.0555555559694767,0.0,0.0,0.205950379371643,0.571203827857971,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,5.16992521286011,13.6315879821777,0.0,8.70742702484131,0.0,7.02948188781738,0.0,535.090026855469,1.41261446475983,4.97243309020996,0.0,1.5,55.5998229980469,0.0,0.111803397536278,0.0,3.59452939033508,38.3745613098145,0.112873218953609,0.0,53.8121948242188,0.0,612.0,0.0,1.83714950084686,1099.60949707031,0.0,63.9124336242676,0.444444447755814,0.0,0.0,1.00972270965576,1237.93249511719,0.16666667163372,60.8240852355957,2.0,0.558323085308075,1656.39868164062,0.0,0.0,0.0,0.0,4.0,0.0,1641.51721191406,1.83426427841187,0.0,1381.26000976562,1.24957597255707,3.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0
+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%29,33.0,0.0,4.0,41.8199996948242,0.0,0.0,0.0,0.0,1.0,0.833333313465118,0.534758746623993,2.0,1.0,7.73910045623779,0.0,19.3263893127441,17.0351696014404,-0.315618097782135,13.9592924118042,0.0,0.0,116.0,0.0860730707645416,10.7698755264282,1.81076502799988,0.0,3.6280472278595,8.39273357391357,1.0,0.0,0.0,2.67215824127197,5.85896444320679,5.78566741943359,0.00443347822874784,10.6620225906372,0.0555555559694767,0.288675129413605,8.01988983154297,-0.175160065293312,7.0639533996582,0.0515406094491482,0.497890949249268,419.0,0.927522778511047,0.0,6.11358737945557,0.0,0.117851130664349,1.21761894226074,0.16666667163372,8.0,0.0,4.64497089385986,0.0,1.21314382553101,0.0,2.73689436912537,0.0,0.0,1.78992223739624,0.0,0.16666667163372,1.0,0.0,0.207630321383476,0.619923949241638,0.0,0.0,2.0,0.0,4.75006055831909,0.0,0.0,1.706374168396,5.52356195449829,12.6327209472656,0.0,6.98101139068604,0.0,5.14271450042725,0.0,1094.06005859375,0.706757128238678,2.89777374267578,0.0,0.0,29.4150581359863,0.0,0.0134987309575081,0.0,2.00633978843689,27.0740013122559,0.0661965683102608,0.0,42.9639701843262,0.00389674794860184,1252.0,0.0,1.20643925666809,1224.83715820312,1.0,38.8159103393555,0.454545468091965,0.0,0.0,0.56406170129776,1398.60314941406,0.5,42.4468231201172,1.0,0.29854542016983,1875.19946289062,0.0,0.0,0.0,0.0,3.0,3.0,1855.22973632812,2.34158778190613,0.0,1701.35424804688,2.70870018005371,10.0,0.200000002980232,1.0,0.0,1.0,0.0,0.0,0.0
+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%29,30.0,0.0,5.0,61.689998626709,0.0,0.5,1.0,0.0,0.0,1.0,0.466754287481308,0.0,2.0,4.9417290687561,0.0,17.3553714752197,15.4054126739502,-0.269379913806915,12.8046846389771,0.0,0.0,104.0,0.21894645690918,9.96923446655273,0.0,0.0,3.00305604934692,8.0222225189209,1.0,0.0,0.0,1.59969234466553,5.14320707321167,5.0,-0.349236398935318,9.14257907867432,0.0518340393900871,0.0,6.05717945098877,0.270592927932739,6.93541383743286,0.075598880648613,0.235702261328697,408.0,0.82417219877243,0.25,5.85111379623413,0.0,0.0,0.906366407871246,0.0,7.0,0.0,3.80189442634583,0.0,0.894934296607971,0.0,2.36154246330261,0.0,0.0,1.27455353736877,0.0,0.151374712586403,0.0,0.0,0.317625373601913,0.787036657333374,1.0,0.0,1.0,0.0,6.37222766876221,0.0,0.0,0.0,5.39231729507446,11.2339496612549,0.0,6.13524007797241,0.0,4.40555047988892,0.0,541.070007324219,0.539568066596985,2.74128437042236,0.0,0.0,33.9857559204102,0.0,0.0,0.0,1.67415964603424,26.4442329406738,0.0397772379219532,0.0,39.0816497802734,0.0,1020.0,0.0,1.02911341190338,1115.69921875,0.0,40.0517578125,0.5,0.0,0.0,0.438368439674377,1262.02917480469,0.0,39.5063323974609,1.0,0.189631953835487,1647.515625,0.0,0.0,0.0,1.0,0.0,2.0,1555.09802246094,0.0,0.0,1260.04211425781,0.0,11.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+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%29,19.0,0.0,0.0,,0.0,4.0612621307373,0.0,0.0,0.0,0.600000023841858,0.328258574008942,5.0,1.0,0.0,1.0,14.0625,12.1817979812622,-0.335463553667068,0.94494080543518,0.0,0.0,76.0,0.381152480840683,7.44200134277344,0.16666667163372,0.0,1.77000296115875,6.07438039779663,0.0,0.0,0.0,2.17303252220154,3.24501752853394,5.26446294784546,-0.371913105249405,7.26689052581787,0.020833333954215,0.353553384542465,3.7614369392395,0.259397923946381,4.17532110214233,0.0452491343021393,0.0,196.0,1.01815342903137,0.0,3.71286463737488,0.0,0.0,1.47036910057068,0.0,0.0,0.0,2.59263896942139,0.0,1.46226322650909,0.0,1.95772755146027,0.0,0.0,1.15188384056091,0.0,0.0680413842201233,1.0,0.0,0.144337564706802,0.683838307857513,4.0,0.0,0.0,1.0,1.5,0.0,0.0,0.94494080543518,5.0,11.5337657928467,0.0,6.87216854095459,0.0,5.66419172286987,0.0,1281.06005859375,1.55484712123871,2.72152900695801,0.0,0.0,23.9276924133301,0.0,0.25,0.0,1.92604613304138,21.0014228820801,0.0,0.0,29.411584854126,0.0,452.0,0.0,1.23251724243164,1134.984375,2.0,24.499979019165,0.375,0.0,0.0,0.858242869377136,1250.59533691406,1.99859499931335,28.7498378753662,0.0,0.506593585014343,1630.1513671875,0.0,0.0,0.0,0.0,5.0,0.0,1489.47106933594,1.08712863922119,0.0,1391.44189453125,3.76471042633057,0.0,2.3676643371582,0.0,1.0,1.0,0.0,0.0,0.0
+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%2C1-5H3,32.0,0.0,3.0,55.8400001525879,0.0,0.0,0.0,0.0,2.0,1.0,0.675135433673859,5.0,2.0,2.31898379325867,0.0,18.0499992370605,15.2840929031372,-0.401711314916611,8.05601978302002,0.0,0.0,94.0,-0.046521820127964,9.43395805358887,0.0,0.0,3.47563576698303,8.44444465637207,0.0,0.0,0.0,1.35748136043549,5.68105602264404,4.4963264465332,0.33311465382576,8.05078029632568,0.0240562614053488,0.0,8.44493675231934,-0.333760142326355,6.62723159790039,0.0588708110153675,0.472972095012665,244.0,1.35819792747498,0.200000002980232,5.11328125,0.0,0.0,2.019127368927,1.09204828739166,3.0,0.0,3.59598755836487,0.0,2.47780919075012,0.0,2.13680672645569,0.0,0.0,1.07108044624329,0.0,0.0680413842201233,0.0,0.0,0.175366476178169,0.737547099590302,0.0,0.0,2.0,0.0,6.67872285842896,1.0,0.0,0.0,5.32192802429199,12.5967149734497,0.0,6.38655233383179,0.0,4.63630247116089,0.0,1301.05004882812,0.65088826417923,3.14649605751038,0.0,0.16666667163372,23.4578647613525,0.0,0.0,0.0,2.18896913528442,22.4911079406738,0.153112486004829,0.0,30.4872283935547,0.0,754.0,0.0,1.27129185199738,1216.58874511719,1.0,36.760066986084,0.5,0.0,0.0,0.611510455608368,1395.40124511719,1.71250033378601,38.1515693664551,2.0,0.249587744474411,1912.32104492188,0.0,0.0,0.0,2.0,4.0,0.0,2129.93041992188,4.37438154220581,0.0,2010.90954589844,8.9466781616211,4.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0
+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%29,18.0,0.0,2.0,57.4199981689453,0.0,0.16666667163372,0.0,0.5,1.0,1.0,0.436180055141449,3.0,1.0,4.32963848114014,0.0,14.0625,11.9662551879883,-0.383918553590775,6.45510816574097,0.0,0.0,72.0,0.294630765914917,7.61339235305786,0.0,0.0,1.53058302402496,7.34999990463257,1.0,0.0,0.0,1.10517168045044,1.89444768428802,5.77777767181396,-0.179339334368706,6.61897611618042,0.0277777779847383,0.0,2.42195320129395,0.0879173949360847,4.47630262374878,0.0237628296017647,0.0,238.0,0.40736648440361,0.0,3.18331098556519,0.0,0.0,0.394677221775055,0.5,4.0,0.0,2.54541063308716,0.0,0.419073104858398,0.0,1.54065799713135,0.0,0.0,1.03473269939423,0.0,0.0833333358168602,0.0,0.0,0.117851130664349,0.892804086208344,0.0,1.0,0.0,0.0,1.19055080413818,1.0,0.0,0.0,5.0,9.58385372161865,0.0,4.75847434997559,0.0,3.31377935409546,0.0,721.049987792969,0.44160071015358,1.65579080581665,0.0,0.0,18.6289024353027,0.0,0.0,0.0,0.96049278974533,18.1595726013184,0.0,0.0,23.237943649292,0.0,500.0,0.0,0.639119148254395,782.190612792969,0.0,20.6575717926025,0.5,0.0,0.0,0.280723690986633,842.194885253906,0.512992799282074,18.3806686401367,0.0,0.151393130421638,1031.74621582031,0.0,0.0,0.0,0.0,0.0,0.0,935.954772949219,2.96148872375488,0.0,803.711669921875,1.81985867023468,6.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0
+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%29,27.0,0.0,3.0,57.3699989318848,1.0,0.0,1.0,0.0,2.0,0.800000011920929,0.471000880002975,5.0,0.0,1.65096366405487,0.0,16.0555553436279,13.9746913909912,-0.453077703714371,5.85380077362061,0.0,0.0,90.0,0.407260537147522,8.21547412872314,1.31037068367004,0.0,4.54256200790405,5.96982145309448,0.0,0.0,0.0,2.83950853347778,5.17491149902344,4.26666688919067,-0.195565566420555,8.33525562286377,0.0240562614053488,0.465451836585999,6.12032604217529,-0.0654670000076294,6.03379964828491,0.0491262935101986,0.550863802433014,248.0,2.02742528915405,0.0,3.7203311920166,0.0,0.144337564706802,2.00426173210144,1.0,3.0,0.0,2.9945707321167,0.0,2.23486733436584,0.0,1.77472567558289,0.0,1.0,1.06855046749115,0.0,0.0680413842201233,1.0,0.0,0.150174587965012,0.782312333583832,1.0,0.0,1.0,0.0,1.65096366405487,0.0,0.0,1.31037068367004,5.16992521286011,12.2618455886841,0.0,6.32492589950562,0.0,5.79555225372314,0.0,1063.06005859375,1.76937770843506,3.19294619560242,0.0,0.5,34.0465621948242,0.0,0.272833198308945,0.0,1.76651644706726,30.0952663421631,0.288575828075409,0.0,40.2879829406738,0.0833333358168602,622.0,0.0,1.22604632377625,977.977600097656,0.0,40.314338684082,0.444444447755814,0.0,0.0,0.592036783695221,1108.44079589844,1.89207994937897,37.6660423278809,0.0,0.33039590716362,1537.60034179688,0.0,0.0,0.0,1.0,3.0,0.0,1455.75073242188,3.66545391082764,0.0,1159.6171875,3.71132397651672,5.0,2.17637634277344,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C13H2,34.0,0.0,3.0,,0.0,0.5,1.0,1.41421353816986,0.0,0.833333313465118,0.294212251901627,0.0,0.0,25.4285526275635,0.0,18.7810649871826,16.8302154541016,-0.133300393819809,12.8416290283203,0.0,0.0,122.0,-0.0021117920987308,11.7162752151489,5.84407377243042,0.0,3.41798567771912,9.08734703063965,0.0,1.0,0.0559016987681389,1.45105040073395,5.31826782226562,5.01925945281982,-0.0507647804915905,10.0700387954712,0.099381260573864,0.102062076330185,6.4819278717041,0.0489035360515118,8.53117275238037,0.0869406387209892,0.216506347060204,456.0,1.75826609134674,0.0,6.69637727737427,0.0,0.0510310381650925,2.29368257522583,0.0,9.0,0.0,5.12962818145752,0.0,2.4710488319397,0.0,3.20806431770325,0.144337564706802,1.0,2.2046582698822,0.0,0.287457466125488,1.0,1.0,0.244320973753929,0.801717162132263,2.0,0.0,2.0,0.0,0.685006737709045,1.0,0.0,1.14471423625946,5.58496236801147,14.2600069046021,0.0,8.49998664855957,0.0,6.5637903213501,0.0,1657.05004882812,0.928746819496155,4.73718118667603,0.365148365497589,0.0,33.1527061462402,0.0,0.0625,0.25,3.21455359458923,29.308837890625,0.100592233240604,0.0,40.4543762207031,0.020833333954215,1341.0,0.0,2.22136640548706,1720.64086914062,0.0,39.2329559326172,0.454545468091965,1.0,0.0,1.28171324729919,1991.37036132812,0.0,36.9735794067383,0.0,0.766956984996796,2708.82958984375,0.0,0.0,0.0,0.0,1.0,0.0,2660.06323242188,0.0,0.0,2493.31762695312,0.0,10.0,0.0,2.0,5.0,0.0,0.0,0.0,0.0
+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%29,35.0,1.0,5.0,,0.0,0.0,1.0,0.0,2.0,1.0,0.851589143276215,1.0,1.0,4.55375957489014,0.0,20.3136005401611,17.9054126739502,-0.439231991767883,12.6744508743286,0.0,0.0,122.0,-0.0518971160054207,11.163722038269,1.24473977088928,0.0,4.80073833465576,8.58950614929199,1.0,0.0,0.0,2.8900158405304,5.08550453186035,6.04640102386475,0.075936384499073,11.1928215026855,0.0464116781949997,0.288675129413605,7.05280017852783,-0.0255056992173195,8.01730346679688,0.0607335232198238,0.786566078662872,535.0,1.11066746711731,0.5,5.52457904815674,0.0,0.144337564706802,1.081822514534,0.81649661064148,6.0,0.0,4.73503637313843,0.0,1.20987808704376,0.0,2.91460776329041,0.0,0.0,2.07380795478821,0.0,0.151374712586403,1.0,0.0,0.268025726079941,0.822894155979156,0.0,0.0,1.0,0.0,5.04042720794678,0.0,0.0,1.38199138641357,5.58496236801147,12.9284105300903,0.0,6.94492292404175,0.0,5.08771133422852,0.0,744.090026855469,0.733419120311737,3.10441184043884,0.0,0.200000002980232,39.6767501831055,0.0,0.0134987309575081,0.0,1.81282818317413,31.0220146179199,0.0871115773916245,0.0,50.8040962219238,0.00449957698583603,1565.0,0.0,1.19936168193817,1192.13110351562,1.0,50.5209350585938,0.5,0.0,0.0,0.543087422847748,1363.19921875,0.0,41.1273612976074,3.0,0.304241746664047,1837.49987792969,0.0,0.0,0.0,1.0,2.0,3.0,1791.27563476562,1.02598559856415,0.0,1477.74194335938,1.61683428287506,8.0,0.0833333358168602,1.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,16.0,0.0,3.0,32.5900001525879,,0.0,,0.0,,1.0,0.186987280845642,1.0,1.0,2.14426136016846,,11.0769233703613,9.8449354171753,-0.0831747055053711,7.57937431335449,0.0,0.0,60.0,-0.00109663745388389,6.13022899627686,0.0,0.0,1.94286894798279,5.02422142028809,,0.0,0.0,0.964203774929047,2.12706422805786,3.32409977912903,-0.022501839324832,5.38276815414429,0.0240562614053488,0.0,2.76955556869507,0.0105084888637066,4.13940525054932,0.0653127580881119,0.16666667163372,155.0,0.960093557834625,0.0,2.60883259773254,0.0,0.0,0.797893106937408,0.0,3.0,,2.00753474235535,0.0,0.88656210899353,,1.16523063182831,0.0,0.0,0.663434386253357,0.0,0.0680413842201233,0.0,0.0,0.184195280075073,0.821322619915009,0.0,0.0,0.0,0.0,2.40685200691223,0.0,0.0,0.0,4.70043992996216,8.60137176513672,,4.60340785980225,,3.29439663887024,0.0,328.040008544922,0.472573101520538,2.21659779548645,0.0,0.0,29.559965133667,0.0,0.0,0.0,1.07499957084656,17.5679378509521,0.107142858207226,0.0,26.1910629272461,0.0,262.0,,0.706988573074341,780.319885253906,0.0,32.6824417114258,0.5,0.0,0.0,0.341370403766632,855.311401367188,0.0,18.1761169433594,1.0,0.169737562537193,1078.45239257812,,0.0,0.0,,1.0,,948.019287109375,1.14297616481781,,621.462097167969,0.934275984764099,6.0,0.0,1.0,1.0,1.0,,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%2C1-3H3,44.0,0.0,4.0,69.4800033569336,0.0,0.16666667163372,0.0,0.0,3.0,1.0,0.818706035614014,3.0,3.0,8.61584568023682,0.0,25.2622222900391,21.4409465789795,-0.407630890607834,15.8731393814087,0.0,0.0,142.0,-0.061580378562212,13.7734050750732,1.69659698009491,0.0,4.7967700958252,12.1427717208862,0.0,0.0,0.0,2.58726644515991,6.49916553497314,7.57119989395142,0.0359046123921871,12.4442749023438,0.0555555559694767,0.288675129413605,8.71041011810303,0.20310840010643,9.49330711364746,0.0613085217773914,0.770685791969299,668.0,1.31620895862579,0.0,7.18378400802612,0.0,0.144337564706802,1.49905526638031,0.825481832027435,8.0,0.0,5.76849460601807,0.0,1.612144947052,0.0,3.61281490325928,0.0,0.0,2.32803773880005,0.0,0.16666667163372,1.0,0.0,0.196817278862,0.851673781871796,0.0,0.0,4.0,0.0,5.81609010696411,0.0,0.0,1.36134612560272,5.85798120498657,15.9872226715088,0.0,8.39499950408936,0.0,5.7998948097229,0.0,1589.08996582031,0.684409618377686,3.86300849914551,0.0,0.57235711812973,37.3239860534668,0.0,0.0134987309575081,0.0,2.43346571922302,34.8451194763184,0.127899244427681,0.0,50.6835289001465,0.00449957698583603,2512.0,0.0,1.55989801883698,1548.13269042969,0.0,52.4173965454102,0.5,0.0,0.0,0.764832019805908,1767.92236328125,0.355689316987991,53.022144317627,1.0,0.381192266941071,2355.9296875,0.0,0.0,0.0,1.0,3.0,3.0,2468.00170898438,3.95035934448242,0.0,2231.24951171875,4.21094274520874,10.0,0.317323595285416,0.0,1.0,2.0,0.0,0.0,0.0
+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%29,20.0,0.0,0.0,,0.0,1.5,0.0,0.0,0.0,1.0,0.266136974096298,3.0,1.0,2.02732348442078,0.0,13.0666666030884,11.2591485977173,-0.200005933642387,5.19102096557617,0.0,0.0,68.0,0.186295419931412,7.18507051467896,0.0,0.0,1.81854486465454,6.55401659011841,1.0,0.0,0.0,0.811611413955688,3.08989310264587,3.81096410751343,-0.198853492736816,5.88675594329834,0.0240562614053488,0.0,3.77645373344421,0.0895030573010445,4.45997476577759,0.0625831782817841,0.19245009124279,207.0,0.963741898536682,0.0,3.71103000640869,0.0,0.0,1.29813599586487,0.0,0.0,0.0,2.44783616065979,0.0,1.38711190223694,0.0,1.82431471347809,0.0,0.0,0.743387579917908,0.0,0.0555555559694767,0.0,0.0,0.189678534865379,0.843063175678253,2.0,0.0,0.0,1.0,3.53277564048767,0.0,0.0,0.0,4.90689039230347,9.95490550994873,0.0,5.9418625831604,0.0,4.15121936798096,0.0,1234.0400390625,0.433186739683151,2.90400981903076,0.0,0.0,16.8544330596924,0.0,0.0,0.0,1.98200595378876,16.3292026519775,0.098470412194729,0.0,21.6302623748779,0.0,390.0,0.0,1.24642074108124,874.467224121094,3.0,22.3257579803467,0.5,0.0,0.0,0.787663698196411,963.383728027344,0.421716332435608,20.9344120025635,0.0,0.294696837663651,1234.15881347656,0.0,0.0,0.0,0.0,5.0,0.0,1230.81616210938,3.18555998802185,0.0,967.309692382812,3.28384494781494,0.0,0.0,4.0,4.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,24.0,0.0,0.0,171.320007324219,2.0,0.0,0.0,0.0,4.0,1.0,0.595385253429413,4.0,0.0,1.89464569091797,2.0,19.0,14.7781744003296,-0.470932185649872,0.0,0.0,0.0,82.0,0.397346585988998,8.94974708557129,0.0,0.0,2.87132024765015,9.83364868164062,0.0,0.0,0.0,1.85355341434479,4.62132024765015,8.0,-0.366467952728271,7.47487354278564,0.0,0.353553384542465,3.32582521438599,0.186016753315926,4.97487354278564,0.0,0.0,282.0,6.58407163619995,0.0,4.10615539550781,0.0,0.0,11.3550128936768,0.0,0.0,0.0,1.78033006191254,0.0,11.9540205001831,0.0,1.29549515247345,0.0,0.0,0.603553414344788,0.0,0.0,0.0,0.0,0.0,0.808009207248688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.24792766571045,16.7507877349854,0.0,14.4787397384644,0.0,15.9270429611206,0.0,1258.09997558594,4.38178062438965,13.5658483505249,0.0,1.44224953651428,57.9097175598145,0.0,0.670820415019989,0.0,13.7110996246338,55.9487342834473,0.0,0.0,74.1847991943359,0.0,792.0,0.0,11.2262506484985,1357.98132324219,0.0,61.4398422241211,0.5,0.0,0.0,12.0262660980225,1475.92126464844,0.711378633975983,67.8181686401367,0.0,6.70454072952271,1821.19775390625,0.0,0.0,0.0,0.0,8.0,0.0,1820.50048828125,4.36259603500366,0.0,1649.79467773438,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,2.0
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,21.0,0.0,0.0,45.6100006103516,0.0,0.0,3.0,0.0,0.0,1.0,0.303102254867554,4.0,3.0,0.0,1.0,16.0,12.8783149719238,-0.192894443869591,2.17637634277344,0.0,0.0,70.0,0.101045526564121,7.26863193511963,0.0,0.0,3.04986238479614,7.34999990463257,0.0,0.0,0.0,1.58251559734344,4.11481142044067,5.77777767181396,-0.0436875633895397,6.84131908416748,0.0,0.0,3.35990405082703,-0.0335948430001736,4.41208791732788,0.0,0.536491930484772,193.0,2.4761700630188,0.0,3.13549852371216,0.0,0.0,3.21433639526367,0.0,0.0,0.0,1.10313367843628,0.0,2.6402428150177,0.0,0.70104455947876,0.0,0.0,0.478822350502014,0.0,0.0,0.0,0.0,0.0,0.775565028190613,0.0,0.0,0.0,0.0,3.20884418487549,1.0,0.0,0.0,5.0,12.8436946868896,0.0,7.03632116317749,0.0,6.14688587188721,0.0,721.059997558594,1.22461128234863,3.87249732017517,0.0,0.0,46.4004707336426,0.0,0.0,0.0,2.69311714172363,25.0254306793213,0.444055199623108,0.0,43.0775604248047,0.0,478.0,0.0,1.10713028907776,1268.05029296875,2.0,53.3813018798828,0.5,0.0,0.0,0.616293370723724,1361.08178710938,1.88988161087036,44.2185325622559,1.0,0.492122799158096,1662.412109375,0.0,0.0,0.0,1.0,5.0,0.0,1628.32788085938,0.800000011920929,0.0,1375.48559570312,6.10283517837524,1.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0
+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,31.0,4.0,6.0,,0.0,3.30192732810974,2.0,0.0,0.0,0.833333313465118,0.205220639705658,0.0,0.0,6.70422315597534,0.0,14.9173555374146,13.9493827819824,-0.0579583048820496,12.4174356460571,0.0,0.0,104.0,-0.0761639997363091,9.75401973724365,0.0,0.0,2.88035488128662,6.84000015258789,0.0,0.0,0.0,1.07690334320068,4.62608289718628,3.44250011444092,-0.050009161233902,8.52605056762695,0.0655555576086044,0.0,6.07457494735718,0.0303353201597929,7.38314485549927,0.100771859288216,0.328532844781876,372.0,1.19823515415192,0.0,6.09181356430054,0.0,0.0,1.44020092487335,0.0,8.0,0.0,4.80068922042847,0.0,1.44028222560883,0.0,2.78136515617371,0.0,0.0,2.08330392837524,0.0,0.25,0.0,0.0,0.359116762876511,0.803559899330139,0.0,0.0,2.0,0.0,5.29643678665161,0.0,0.0,0.0,5.32192802429199,11.675443649292,0.0,6.58302116394043,0.0,4.8213062286377,0.0,520.059997558594,0.571664392948151,3.36758232116699,0.0,0.0,36.8654594421387,0.0,0.0,0.0,2.1705105304718,27.2881927490234,0.123358629643917,0.0,39.8564071655273,0.0,852.0,0.0,1.30794787406921,1337.90588378906,0.0,45.4246215820312,0.454545468091965,0.0,0.0,0.587034225463867,1548.69799804688,0.0,42.3315277099609,2.0,0.321749895811081,2093.9970703125,0.0,0.0,0.0,0.0,0.0,0.0,2063.58349609375,0.0,0.0,1622.25720214844,0.0,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,39.0,0.0,4.0,140.059997558594,0.0,0.0,0.0,0.0,0.0,1.0,0.37146258354187,4.0,0.0,0.5,0.0,21.043478012085,18.1103668212891,-0.0953986644744873,5.60793161392212,0.0,0.0,116.0,-0.0313447676599026,10.3738040924072,0.0,0.0,5.45274448394775,7.92000007629395,0.0,0.0,0.0,3.33808398246765,7.7232494354248,4.9886622428894,0.0448005571961403,10.9928312301636,0.020833333954215,0.288675129413605,11.4156951904297,-0.0466497465968132,7.02354145050049,0.0460156425833702,1.05515933036804,275.0,2.14605331420898,3.1143274307251,5.75495624542236,0.0,0.144337564706802,2.999183177948,0.0,2.0,0.0,4.68422794342041,0.0,3.39197254180908,2.0,3.88191843032837,0.0,0.0,1.59969186782837,0.908560276031494,0.0555555559694767,0.0,0.0,0.124002821743488,0.879561185836792,0.0,0.0,0.0,0.0,6.35979080200195,1.0,0.0,0.0,5.52356195449829,13.5449914932251,0.0,7.52378988265991,0.0,6.34162855148315,0.0,1175.10998535156,1.35506510734558,3.63772749900818,0.0,0.0,35.2145195007324,1.0,0.0417188480496407,0.56462162733078,2.70903849601746,34.9408378601074,0.310302168130875,0.0,45.5904998779297,0.0139062823727727,1042.0,0.0,1.62452936172485,1601.95385742188,2.0,48.3741340637207,0.5,0.0,0.0,0.939735293388367,1880.13195800781,1.88988161087036,58.9513359069824,0.0,0.491517186164856,2746.41015625,1.0,0.0,0.0,6.0,4.0,0.0,3009.93505859375,1.60000002384186,0.0,2990.80493164062,7.77664518356323,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,34.0,0.0,3.0,35.5299987792969,,0.0,,0.0,,0.875,0.444388508796692,2.0,2.0,13.4274263381958,,20.7270412445068,18.7338409423828,-0.260513782501221,16.5227203369141,0.0,0.16666667163372,136.0,0.089429996907711,12.3750476837158,1.5474466085434,0.512891709804535,3.77821469306946,9.0,0.0,0.0,0.407229274511337,2.38108277320862,5.5912127494812,5.51770114898682,-0.0248885825276375,11.7762222290039,0.584890842437744,0.16666667163372,7.23982620239258,-0.0457441247999668,8.62395191192627,0.644676744937897,0.282117545604706,644.0,2.27008318901062,0.0,7.03526210784912,0.16666667163372,0.136082768440247,2.46572494506836,0.534522473812103,9.0,0.0,5.55336618423462,0.547409534454346,2.89146399497986,0.0,3.16624927520752,0.496193736791611,1.0,2.08709526062012,0.0,1.1257266998291,1.0,0.0,1.37706232070923,0.567440748214722,0.0,1.0,1.0,2.0,5.31624794006348,0.0,0.0,2.38249540328979,5.70043992996216,16.1278419494629,,9.14603614807129,,7.95922899246216,0.0,1654.05004882812,1.76344215869904,4.81392240524292,0.0,0.200000002980232,43.7489128112793,0.0,0.16666667163372,0.0,3.14340925216675,33.5639343261719,0.193447262048721,0.0,51.7153396606445,0.096225045621395,1945.0,0.0,2.2006471157074,1666.56994628906,2.0,41.5564880371094,0.466666668653488,0.0,0.0,1.0022120475769,1928.92138671875,0.5,44.7920532226562,2.0,0.467383503913879,2411.59497070312,,0.0,0.0,,3.0,,2218.34399414062,2.66794109344482,,2065.16577148438,3.33362126350403,12.0,2.0,0.0,1.0,0.0,,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%2C1-3H3,29.0,0.0,2.0,,0.0,0.5,1.0,1.41421353816986,0.0,0.833333313465118,0.268169939517975,3.0,0.0,9.97135829925537,0.0,17.3553714752197,15.5102252960205,-0.138427585363388,6.61037969589233,0.0,0.0,108.0,-0.0216099880635738,9.800443649292,5.46608877182007,0.0,5.18705177307129,7.05078125,1.0,0.0,0.0559016987681389,2.67547678947449,5.41288042068481,4.73338222503662,0.0330466330051422,9.8298397064209,0.067306250333786,0.375,6.30896711349487,-0.00495807779952884,7.26439476013184,0.0709031298756599,1.43566012382507,376.0,3.23851037025452,0.0,4.77535533905029,0.0,0.853553414344788,3.0693359375,0.0,4.0,0.0,3.55136680603027,0.0,3.17492485046387,0.0,2.27266907691956,0.144337564706802,1.0,1.37566339969635,0.0,0.185395404696465,2.0,0.0,0.193289935588837,0.753670692443848,2.0,0.0,1.0,1.0,0.333333343267441,1.0,0.0,0.844213604927063,5.39231729507446,13.8732557296753,0.0,7.83930349349976,0.0,7.28543949127197,0.0,1884.05004882812,2.06355404853821,4.57131814956665,0.0,0.0,30.5671863555908,0.0,0.305901706218719,0.0,2.66143131256104,25.4747428894043,0.849341630935669,0.0,38.2844696044922,0.450818985700607,963.0,0.0,1.82313895225525,1471.42553710938,0.0,35.4500503540039,0.454545468091965,0.0,0.0,1.1090407371521,1678.77221679688,1.5,28.3326835632324,0.0,0.602760791778564,2317.80737304688,0.0,0.0,0.0,0.0,4.0,0.0,2112.4228515625,5.41495227813721,0.0,1785.0439453125,0.948683321475983,5.0,4.24264049530029,2.0,5.0,0.0,0.0,1.0,0.0
+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%2C6H2,27.0,0.0,3.0,,0.0,0.5,2.0,1.41421353816986,2.0,0.800000011920929,0.556942045688629,0.0,0.0,7.40685415267944,0.0,13.9591836929321,13.2946825027466,-0.32766792178154,8.03965854644775,0.0,0.0,102.0,-0.036921925842762,9.19510746002197,3.43578338623047,0.0,3.19980955123901,5.78000020980835,0.0,0.0,0.0975683629512787,1.45614206790924,5.90913867950439,2.88000011444092,0.112313844263554,8.42608737945557,0.113880850374699,0.102062076330185,7.26711702346802,-0.0099572381004691,6.98735857009888,0.136699184775352,0.260110020637512,286.0,1.46335124969482,0.0,6.16994380950928,0.0,0.0416666679084301,2.32610321044922,0.0,3.0,0.0,3.9836163520813,0.0,2.4907500743866,0.0,2.98522782325745,0.269337564706802,0.0,1.86952304840088,0.0,0.330660581588745,1.0,0.0,0.415894269943237,0.487597167491913,2.0,0.0,1.0,0.0,1.65096366405487,1.0,0.0,1.5,5.24792766571045,11.7990818023682,0.0,6.8778018951416,0.0,5.35858964920044,0.0,954.070007324219,0.781547605991364,3.77241659164429,0.0,0.5,37.0544090270996,0.0,0.0294627826660872,0.0,2.91507625579834,27.4227561950684,0.100940354168415,0.0,41.9586868286133,0.00850517302751541,660.0,0.0,1.63957619667053,1334.40026855469,0.0,39.6925430297852,0.444444447755814,0.0,0.0,1.09604012966156,1578.75598144531,0.0,52.5285339355469,0.0,0.55140894651413,2251.54858398438,0.0,0.0,0.0,0.0,3.0,0.0,2078.9697265625,0.0,0.0,1976.88977050781,0.0,5.0,0.0,1.0,5.0,0.0,0.0,0.0,0.0
+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-2,52.0,0.0,7.0,181.850006103516,0.0,1.0,0.0,0.0,1.0,999.0009765625,0.851128816604614,2.0,2.0,5.10164070129395,0.0,30.03125,22.267219543457,-0.415900856256485,18.3914585113525,0.0,0.0,162.0,-0.0340497530996799,13.9130516052246,0.0,0.0,6.81163883209229,11.6201581954956,0.0,0.0,0.0,4.23780965805054,10.0157995223999,7.01424360275269,0.0627593323588371,14.4453887939453,0.0657229274511337,0.577350258827209,13.2245216369629,-0.0257586054503918,10.6319284439087,0.146474793553352,1.17305469512939,-424509504.0,1.97521138191223,2.97264456748962,8.6335802078247,0.0,0.262188702821732,2.38555765151978,0.951699912548065,5.0,0.0,6.83282423019409,0.0,2.66898036003113,0.0,5.16146850585938,0.0,0.0,3.59116196632385,0.0,0.179152488708496,0.0,0.0,0.456724375486374,0.8843874335289,1.0,2.0,3.0,0.0,9.98697566986084,0.0,0.0,0.0,6.0,15.6723747253418,0.0,9.10022258758545,0.0,6.8459734916687,0.0,1124.14001464844,0.959954500198364,4.89105367660522,0.0,0.0,56.4988059997559,0.0,0.0,0.0,3.23304295539856,52.3666000366211,0.187585175037384,0.0,64.6439895629883,0.0,61000003584.0,0.0,2.14196872711182,2327.12890625,0.0,68.2649993896484,0.999000012874603,0.0,0.0,1.27649462223053,2747.80151367188,0.16666667163372,64.4783782958984,0.0,0.678965032100677,4022.38598632812,2.0,0.0,0.0,5.0,1.0,0.0,4147.7080078125,2.22062206268311,0.0,3568.62084960938,3.7789294719696,13.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,25.0,0.0,3.0,103.730003356934,1.0,0.0,0.0,0.0,3.0,0.800000011920929,0.470208436250687,3.0,0.0,1.65096366405487,0.0,15.0588235855103,13.0520420074463,-0.380379468202591,5.85380077362061,0.0,0.0,82.0,0.348315328359604,7.9148325920105,0.0,0.0,3.5762243270874,6.25,0.0,0.0,0.0,1.83601915836334,4.84273242950439,4.0,-0.233015611767769,7.28612422943115,0.0240562614053488,0.176776692271233,4.54367780685425,-0.00694260140880942,5.68915414810181,0.0446354746818542,0.232307806611061,233.0,2.21410799026489,0.5,3.9424901008606,0.0,0.0,2.25105738639832,0.825481832027435,3.0,0.0,2.40138983726501,0.0,1.68820190429688,1.0,1.72493016719818,0.0,0.0,0.984835684299469,0.0,0.0680413842201233,0.0,0.0,0.155437618494034,0.866260826587677,0.0,0.0,1.0,0.0,1.65096366405487,0.0,0.0,0.0,5.08746290206909,11.2868919372559,0.0,7.13374519348145,0.0,6.25799083709717,0.0,569.080017089844,1.22706735134125,4.47626686096191,0.0,1.5,33.0105018615723,0.0,0.111803397536278,0.0,2.09586048126221,32.4600944519043,0.0480260848999023,0.0,41.1643333435059,0.0,540.0,0.0,1.16360104084015,796.617309570312,0.0,37.6506958007812,0.444444447755814,0.0,0.0,0.720294833183289,900.247680664062,0.516459047794342,31.6485385894775,0.0,0.413613945245743,1205.74035644531,0.0,0.0,0.0,2.0,1.0,0.0,1163.7509765625,2.07639455795288,0.0,913.38818359375,2.36193585395813,5.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,18.0,0.0,0.0,45.6100006103516,0.0,0.0,0.0,0.0,0.0,1.0,0.206883445382118,2.0,1.0,7.47801208496094,1.0,12.0714282989502,10.3889055252075,-0.173496082425117,5.72054958343506,0.0,0.0,62.0,0.13592617213726,6.79122352600098,0.0,0.0,1.4800351858139,6.47750854492188,0.0,0.0,0.0,0.538451671600342,2.53214144706726,3.59183669090271,-0.0589711889624596,5.23615217208862,0.102062076330185,0.0,2.84669256210327,-0.0123607590794563,4.20165205001831,0.0456435456871986,0.164266422390938,166.0,0.930532336235046,0.0,3.43205499649048,0.0,0.0,1.62101149559021,0.0,0.0,0.0,2.11403369903564,0.0,1.89332687854767,0.0,1.08106076717377,0.0,0.0,0.597758710384369,0.0,0.102062076330185,0.0,0.0,0.0589255653321743,0.787467896938324,0.0,0.0,0.0,0.0,0.5,1.0,0.0,0.0,4.80735492706299,10.1073045730591,0.0,6.71126556396484,0.0,4.99203586578369,0.0,1043.03002929688,0.332189947366714,3.62861251831055,0.0,0.0,21.2622108459473,0.0,0.0,0.0,2.82641243934631,18.1702175140381,0.0912870913743973,0.0,24.3916702270508,0.0,312.0,0.0,1.89902973175049,964.311828613281,1.0,22.8344020843506,0.5,0.0,0.0,0.932142496109009,1049.00427246094,0.16666667163372,23.670093536377,0.0,0.497749954462051,1281.53381347656,0.0,0.0,0.0,1.0,4.0,0.0,1282.19982910156,3.22427701950073,0.0,1063.06201171875,1.17348229885101,0.0,0.0,6.0,7.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.129209727048874,0.0,0.0,0.0,0.0,4.0,3.5773503780365,-0.09635528922081,0.0,0.0,0.0,12.0,0.031750425696373,1.73205077648163,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.577350258827209,0.0,,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.57229346036911,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,4.80909824371338,0.0,2.4432008266449,0.0,3.31373596191406,0.0,4.03000020980835,1.4578629732132,0.0,0.0,0.0,62.6835975646973,0.0,0.0,0.0,0.0,12.5561504364014,0.0,0.0,47.9866561889648,0.0,9.0,0.0,0.0,228.361831665039,1.0,0.0,0.5,0.0,0.0,0.0,194.132553100586,0.0,0.0,0.0,0.0,135.155410766602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,13.0,1.0,2.0,,0.0,0.0,4.0,0.0,0.0,0.666666686534882,0.240633562207222,0.0,0.0,2.38110160827637,0.0,9.09090900421143,8.48312759399414,-0.139710411429405,3.30192732810974,0.0,0.0,54.0,-0.0379353202879429,4.99901866912842,1.04004192352295,0.0,2.21394371986389,3.1640625,0.0,0.0,0.0,1.7990380525589,2.48772692680359,2.5,0.115531235933304,5.33472633361816,0.0215165745466948,0.288675129413605,3.2981743812561,-0.0812270641326904,3.16114091873169,0.035155788064003,0.433012694120407,89.0,1.43480038642883,0.0,2.22068309783936,0.0,0.144337564706802,1.4123170375824,0.0,3.0,0.0,1.76329302787781,0.0,1.61534452438354,0.0,0.662478983402252,0.0,0.0,0.426776707172394,0.0,0.0833333358168602,1.0,0.0,0.125,0.622553586959839,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.15470051765442,4.45943164825439,8.2148380279541,0.0,4.20901727676392,0.0,4.51179122924805,0.0,86.0500030517578,1.90415191650391,1.79692077636719,0.0,0.0,42.2110023498535,0.0,0.364465743303299,0.0,1.04569065570831,19.1393203735352,0.248977497220039,0.0,49.8860397338867,0.0941046476364136,148.0,0.0,0.757674813270569,797.747131347656,0.0,30.2516899108887,0.400000005960464,0.0,0.0,0.24280709028244,889.320190429688,0.0,24.613899230957,1.0,0.165980935096741,1154.87866210938,0.0,0.0,0.0,0.0,1.0,0.0,914.636352539062,0.0,0.0,587.211547851562,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,26.0,0.0,0.0,159.699996948242,0.0,0.125,0.0,1.03279554843903,2.0,1.0,0.605052053928375,6.0,4.0,0.0,3.0,21.0,16.4138488769531,-0.452640533447266,0.0,0.0,0.0,90.0,0.20611684024334,9.81096839904785,0.0,0.0,3.20057320594788,11.5520000457764,0.0,0.0,0.0,1.52015936374664,2.72750449180603,9.58579921722412,-0.0712106227874756,8.32637882232666,0.0,0.0,3.48418974876404,0.17953260242939,6.30984163284302,0.0,0.333333343267441,416.0,1.66264796257019,0.16666667163372,3.12315368652344,0.0,0.0,1.13448333740234,1.15470051765442,0.0,0.0,2.3307478427887,0.0,0.998708009719849,0.0,1.4548054933548,0.0,0.0,0.624482095241547,0.5,0.0,0.0,0.0,0.0,0.823184490203857,0.0,0.0,0.0,0.0,1.17598414421082,2.0,0.0,0.0,5.39231729507446,15.0960817337036,0.0,8.74017906188965,0.0,6.67671966552734,0.0,1024.10998535156,1.16998076438904,3.97332954406738,0.0,0.16666667163372,43.9210891723633,0.0,0.0,0.0,1.43757474422455,34.3384819030762,0.0912870913743973,0.0,44.6973533630371,0.0,1140.0,0.0,0.721085786819458,1341.61596679688,0.0,46.1549682617188,0.5,0.0,0.0,0.427973181009293,1395.75463867188,2.0482382774353,33.7734718322754,2.0,0.212782487273216,1618.982421875,0.0,0.0,0.0,2.0,2.0,0.0,1580.68005371094,0.0,0.0,1414.15063476562,5.14380168914795,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,14.0,0.0,2.0,46.5299987792969,0.0,0.0,0.0,0.0,1.0,1.0,0.340864390134811,1.0,1.0,3.96540641784668,0.0,9.09090900421143,8.26758480072021,-0.202411592006683,5.55315780639648,0.0,0.0,50.0,0.106573946774006,5.25321865081787,0.0,0.0,1.5687084197998,4.13265323638916,1.0,0.0,0.0,0.607487261295319,2.29240942001343,2.21453285217285,-0.161003842949867,4.31112766265869,0.0277777779847383,0.0,2.61361408233643,0.117230847477913,3.55267763137817,0.0263114888221025,0.19245009124279,99.0,0.367900490760803,0.25,2.49305462837219,0.0,0.0,0.404318660497665,0.70710676908493,4.0,0.0,1.62917327880859,0.0,0.365237325429916,0.0,0.672679245471954,0.0,0.0,0.319417029619217,0.0,0.0833333358168602,0.0,0.0,0.131445854902267,0.826429426670074,0.0,0.0,1.0,0.0,2.38110160827637,0.0,0.0,0.0,4.45943164825439,6.07311105728149,0.0,3.11745357513428,0.0,2.00873064994812,0.0,251.029998779297,0.17838516831398,1.30935895442963,0.0,0.0,13.3234071731567,0.0,0.0,0.0,0.756208419799805,12.3283681869507,0.0306620299816132,0.0,16.1028366088867,0.0,152.0,0.0,0.424472123384476,471.500305175781,0.0,16.6567363739014,0.5,0.0,0.0,0.131597489118576,517.327819824219,0.0,13.2093982696533,1.0,0.0500529184937477,646.600219726562,0.0,0.0,0.0,1.0,0.0,0.0,574.255432128906,0.80820620059967,0.0,341.733489990234,1.04004192352295,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.146240457892418,0.0,0.0,0.0,0.0,4.0,3.5773503780365,-0.109680347144604,0.0,0.0,0.0,12.0,0.0365601144731045,1.73205077648163,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.577350258827209,0.0,,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.65023946762085,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.97903060913086,0.0,1.96396100521088,0.0,2.22692251205444,0.0,4.03000020980835,0.841697573661804,0.0,0.0,0.0,27.1382598876953,0.0,0.0,0.0,0.0,8.85521221160889,0.0,0.0,26.1382598876953,0.0,9.0,0.0,0.0,177.885971069336,1.0,0.0,0.5,0.0,0.0,0.0,151.20263671875,0.0,0.0,0.0,0.0,105.975578308105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,27.0,2.0,5.0,106.349998474121,0.0,1.5,0.0,0.0,0.0,1.0,0.347420930862427,2.0,0.0,3.12415194511414,0.0,15.3900003433228,14.0436058044434,-0.224305689334869,7.8993673324585,0.0,0.0,98.0,0.152023047208786,8.86501026153564,0.0,0.0,3.43296551704407,6.18549346923828,0.0,0.0,0.0,2.26496386528015,5.32456398010254,4.23140478134155,-0.183246836066246,8.93297672271729,0.0422115363180637,0.20412415266037,6.08337831497192,0.144401669502258,6.21194410324097,0.0762082859873772,0.348461717367172,306.0,1.23224484920502,0.5,5.23253726959229,0.0,0.102062076330185,1.48014712333679,0.0,5.0,0.0,3.46826529502869,0.0,1.45091581344604,0.0,2.79305267333984,0.0,0.0,1.05802440643311,0.0,0.151374712586403,0.0,0.0,0.309195280075073,0.589676976203918,1.0,0.0,0.0,0.0,2.60639142990112,0.0,0.0,0.0,5.24792766571045,11.0421352386475,0.0,6.40692186355591,0.0,5.09433889389038,0.0,814.070007324219,0.870458662509918,3.15368890762329,0.412740916013718,0.0,28.1166439056396,1.0,0.0361295826733112,0.0,2.12812280654907,29.893159866333,0.0830857455730438,0.0,38.7982025146484,0.0120431939139962,722.0,0.0,1.27753162384033,1372.60510253906,0.0,37.8885307312012,0.5,0.0,0.0,0.815415441989899,1568.55883789062,0.25,34.2134399414062,0.0,0.335400491952896,2181.29443359375,1.0,0.0,0.0,2.0,2.0,0.0,2038.53979492188,1.73987793922424,0.0,1713.87609863281,2.90183520317078,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,43.0,1.0,5.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.857136726379395,4.0,2.0,0.0,2.0,23.0400009155273,19.5245800018311,-0.430049121379852,4.05879878997803,0.0,0.0,124.0,-0.0663617625832558,11.4498138427734,0.25,0.0,5.19197750091553,9.27392292022705,0.0,0.0,0.0,3.19125032424927,8.1011791229248,5.48960304260254,0.26993465423584,11.3352613449097,0.0139754246920347,0.288675129413605,13.5869464874268,-0.124661579728127,7.78815793991089,0.03891396895051,0.822137475013733,315.0,1.84358870983124,0.16666667163372,6.19296550750732,0.0,0.117851130664349,2.78801798820496,0.0,0.0,0.0,5.5895562171936,0.0,3.97697925567627,0.0,4.26201963424683,0.0,0.0,2.69234395027161,0.0,0.0453609228134155,1.0,0.0,0.133322894573212,0.974239230155945,0.0,0.0,3.0,1.0,15.1628198623657,0.0,0.0,2.9691801071167,5.64385604858398,15.4648294448853,0.0,9.48825645446777,0.0,7.01187181472778,0.0,1081.09997558594,1.16746771335602,4.34520292282104,0.0,0.0,46.6746520996094,0.0,0.0134987309575081,0.0,3.13783168792725,35.5846214294434,0.169986292719841,0.0,55.6983947753906,0.00301840808242559,1278.0,0.0,2.4225537776947,1735.22204589844,2.0,59.3024444580078,0.5,0.0,0.0,1.64914071559906,2032.34765625,1.03291809558868,78.2380828857422,2.0,0.941136837005615,2895.697265625,0.0,0.0,0.0,2.0,4.0,5.0,3412.11279296875,1.26491105556488,0.0,3591.3857421875,8.76601886749268,2.0,0.671378374099731,1.0,1.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,21.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.25,0.298728197813034,0.0,0.0,0.0,0.0,10.0833330154419,9.46410179138184,3.46944695195361e-18,0.0,0.0,0.0,60.0,-0.149364098906517,5.46410179138184,0.0,0.0,3.64273452758789,3.3950617313385,0.0,0.0,0.0,1.15470051765442,4.97606754302979,1.5625,-0.0746820494532585,5.154700756073,0.0370370373129845,0.0,7.01965713500977,-3.46944695195361e-18,4.97606754302979,0.251976311206818,0.666666686534882,102.0,4.48108768463135,0.0,2.87293410301208,0.0,0.0,6.42127370834351,0.0,0.0,0.0,1.65868926048279,0.0,9.34938430786133,0.0,0.829344630241394,0.0,0.0,0.222222223877907,0.0,0.0370370373129845,0.0,0.0,0.222222223877907,0.530963182449341,0.0,0.0,0.0,0.0,9.1254653930664,0.0,0.0,0.0,4.58496236801147,10.2674617767334,0.0,5.92792224884033,0.0,5.69027423858643,0.0,192.059997558594,1.30930733680725,5.8567099571228,0.0,0.0,58.2765197753906,0.0,0.0,0.0,3.38137316703796,23.7104244232178,0.857142865657806,0.0,41.4208488464355,0.0,174.0,0.0,1.95223665237427,1161.49096679688,6.0,90.6973724365234,0.200000002980232,0.0,0.0,0.998824298381805,1349.00231933594,0.0,69.986946105957,0.0,0.28571429848671,1878.3134765625,0.0,0.0,0.0,0.0,0.0,0.0,1810.26770019531,0.0,0.0,871.111022949219,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0
+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%29,35.0,0.0,2.0,,0.0,0.0,1.0,0.5,0.0,0.857142865657806,0.37355563044548,1.0,2.0,8.24514579772949,1.0,17.8111991882324,16.3969764709473,-0.308638036251068,14.9977378845215,0.0,0.0,120.0,0.294597148895264,11.0585508346558,0.0,0.0,3.59075164794922,7.92000007629395,1.0,0.0,0.0912870913743973,1.5705144405365,6.22367143630981,4.15879011154175,-0.258606433868408,10.0502815246582,0.349681824445724,0.0,8.03916931152344,0.110896676778793,8.33642578125,0.375352025032043,0.367893666028976,478.0,2.31317949295044,0.25,7.12530994415283,0.0,0.0,3.3968391418457,0.0,4.0,0.0,5.19036340713501,0.0,3.8081693649292,0.0,3.22558522224426,0.078567422926426,0.0,2.25192809104919,0.0,0.433252096176147,0.0,0.0,0.63140082359314,0.705205738544464,0.0,0.0,1.0,0.0,6.71446418762207,1.0,0.0,0.0,5.52356195449829,14.6855134963989,0.0,9.33859729766846,0.0,7.71669626235962,0.0,1610.06005859375,0.988576531410217,6.12692928314209,0.0,0.0,39.1094207763672,0.0,0.0,0.0,4.58054256439209,31.7864189147949,0.241781085729599,0.0,49.5980377197266,0.0,1238.0,0.0,3.05255317687988,1824.99157714844,3.0,48.5722770690918,0.461538463830948,0.0,0.0,1.60999727249146,2147.73315429688,0.0,46.444953918457,0.0,1.00985050201416,3001.85205078125,0.0,0.0,0.0,1.0,1.0,0.0,2868.939453125,1.59977662563324,0.0,2497.15112304688,2.43554353713989,5.0,0.0,8.0,5.0,1.0,0.0,0.0,0.0
+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%29,16.0,0.0,0.0,110.559997558594,0.0,0.965489387512207,0.0,0.0,1.0,0.800000011920929,0.561537504196167,2.0,3.0,0.16666667163372,0.0,14.0,10.9746913909912,-0.271026283502579,2.2941734790802,0.0,0.0,56.0,0.0140708051621914,6.65059566497803,0.0,0.0,1.40924251079559,8.31999969482422,2.0,1.0,0.0,0.6910440325737,2.08358860015869,6.1875,-0.213020637631416,5.06383609771729,0.0,0.0,2.03531241416931,0.333767771720886,3.54420948028564,0.0,0.117851130664349,174.0,0.224165916442871,0.25,2.69957900047302,0.0,0.0,0.223265647888184,0.40824830532074,0.0,0.0,1.28518486022949,0.0,0.162394344806671,0.0,0.6305792927742,0.0,0.0,0.294512152671814,0.0,0.0,0.0,1.0,0.0,0.754280507564545,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,4.80735492706299,7.7986364364624,0.0,3.67940449714661,0.0,1.9440233707428,0.0,347.070007324219,0.150623053312302,1.00571620464325,0.721124768257141,0.0,17.7633590698242,0.0,0.0,0.0,0.526973247528076,15.5468530654907,0.0111803403124213,0.0,18.6816806793213,0.0,344.0,0.0,0.200148522853851,519.741088867188,0.0,19.9307346343994,0.444444447755814,1.0,0.0,0.0807488411664963,538.535583496094,0.111111111938953,21.285530090332,1.0,0.0330535732209682,616.236511230469,0.0,0.0,0.0,0.0,2.0,0.0,608.035522460938,1.03394627571106,0.0,541.029602050781,1.38959658145905,1.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0
+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%2C1-2H3,26.0,0.0,4.0,40.4599990844727,0.0,0.0,0.0,0.0,0.0,1.0,0.112190566956997,2.0,0.0,8.69190216064453,0.0,13.4320983886719,12.4662551879883,-0.0363869480788708,12.3619976043701,0.0,0.0,88.0,-0.0228597111999989,7.99803733825684,3.26598644256592,0.0,3.72806739807129,5.32544374465942,2.0,0.0,0.0,1.77670896053314,4.81010866165161,3.0625,0.000379105564206839,7.73495864868164,0.0555555559694767,0.16666667163372,5.96599149703979,0.0169616639614105,6.1361083984375,0.0526229776442051,0.622008442878723,262.0,1.93594992160797,0.100000001490116,4.3415265083313,0.0,0.16666667163372,2.15356278419495,0.0,8.0,0.0,3.3709614276886,0.0,2.17992687225342,0.0,2.40543627738953,0.0,1.0,1.08662402629852,0.0,0.16666667163372,1.0,0.0,0.25,0.53996217250824,0.0,0.0,2.0,0.0,1.53261888027191,0.0,0.0,2.0,5.08746290206909,10.0132293701172,0.0,5.58994817733765,0.0,4.71874809265137,0.0,884.02001953125,1.06573784351349,3.17798519134521,0.0,0.0,18.5489387512207,0.0,0.125,0.0,1.92286026477814,18.6641845703125,0.333333343267441,0.0,27.3283672332764,0.0833333358168602,516.0,0.0,1.19927704334259,1127.13549804688,0.0,27.3283672332764,0.5,0.0,0.0,0.683928191661835,1306.22314453125,0.5,20.6641845703125,0.0,0.29303315281868,1830.11389160156,0.0,0.0,0.0,0.0,2.0,0.0,1779.255859375,4.61880207061768,0.0,1324.34594726562,2.52982211112976,10.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,17.0,0.0,0.0,88.1999969482422,0.0,4.0612621307373,1.0,0.0,0.0,1.0,0.357147037982941,4.0,2.0,0.0,0.0,13.0666666030884,11.4222850799561,-0.330898225307465,0.0,0.0,0.0,70.0,0.350153028964996,6.96923446655273,0.0,0.0,1.51184463500977,5.91499996185303,0.0,0.0,0.0,1.51341998577118,2.84965133666992,5.03999996185303,-0.387172669172287,6.80342769622803,0.0180421955883503,0.0,3.07304763793945,0.27184471487999,3.74754691123962,0.0365953594446182,0.0,181.0,0.606863439083099,0.0,3.61638426780701,0.0,0.0,0.84347414970398,0.0,0.0,0.0,2.24336266517639,0.0,0.767728567123413,0.0,1.91054344177246,0.0,0.0,0.716638624668121,0.0,0.0680413842201233,0.0,0.0,0.164266422390938,0.99538516998291,3.0,0.0,0.0,0.0,3.39504766464233,0.0,0.0,0.0,4.90689039230347,10.2603712081909,0.0,5.5050163269043,0.0,4.35557508468628,0.0,879.059997558594,0.791864573955536,1.75650143623352,0.0,0.0,24.5126934051514,0.0,0.0,0.0,1.32265496253967,18.6135902404785,0.0,0.0,28.0692024230957,0.0,386.0,0.0,0.715730845928192,905.2041015625,3.0,22.7315120697021,0.5,0.0,0.0,0.528456151485443,991.804870605469,1.19055080413818,27.7362632751465,0.0,0.155965015292168,1260.39147949219,0.0,0.0,0.0,0.0,4.0,0.0,1138.63293457031,0.0,0.0,1047.705078125,5.71476173400879,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0
+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%2C1-2H3,39.0,0.0,3.0,59.3199996948242,0.0,0.0,0.0,0.0,2.0,0.875,0.536445260047913,2.0,2.0,12.9015808105469,0.0,22.6800003051758,20.3111896514893,-0.258158951997757,18.8104515075684,0.0,0.16666667163372,146.0,-0.00556599581614137,13.3237352371216,1.51637172698975,0.512891709804535,4.28947687149048,9.87128162384033,0.0,1.0,0.407229274511337,2.51029205322266,6.53918361663818,5.79561042785645,0.081038810312748,12.496955871582,0.660349726676941,0.16666667163372,8.57184410095215,-0.149652361869812,9.39123249053955,0.958907663822174,0.365450888872147,680.0,2.83225297927856,0.0,7.76993560791016,0.16666667163372,0.136082768440247,3.18116474151611,0.534522473812103,9.0,0.0,6.08528327941895,0.547409534454346,4.53275346755981,0.0,3.56999564170837,0.496193736791611,1.0,2.44967555999756,0.0,1.11689782142639,1.0,1.0,1.35620033740997,0.754033982753754,0.0,1.0,1.0,2.0,7.59643507003784,0.0,0.0,2.6198399066925,5.80735492706299,18.6054344177246,0.0,10.3705348968506,0.0,9.9875831604004,0.0,1645.06005859375,2.54304909706116,5.32317113876343,0.0,0.200000002980232,117.199577331543,0.0,0.16666667163372,0.0,3.59800577163696,43.1319961547852,0.213089123368263,0.0,98.1608352661133,0.096225045621395,2244.0,0.0,2.79886937141418,1971.08813476562,3.0,54.6780128479004,0.466666668653488,1.0,0.0,1.34226477146149,2281.1796875,0.5,67.4264526367188,2.0,0.571451723575592,2876.61352539062,0.0,0.0,0.0,1.0,2.0,0.0,2757.84741210938,2.62408518791199,2.0,2702.3046875,3.7276782989502,12.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,41.0,0.0,5.0,97.5400009155273,0.0,0.0,0.0,0.0,0.0,0.800000011920929,0.491315126419067,2.0,0.0,3.58146524429321,0.0,22.0416660308838,18.6543369293213,-0.188489630818367,7.89949941635132,0.0,0.0,118.0,0.0322883389890194,11.0559663772583,0.976032495498657,0.0,4.8773980140686,9.08734703063965,0.0,0.0,0.0,2.86796498298645,8.20627689361572,5.25,-0.0117731476202607,10.7113561630249,0.0180421955883503,0.288675129413605,12.307671546936,0.0456072092056274,7.30847120285034,0.0436439104378223,0.87089216709137,322.0,1.29876804351807,1.44224953651428,6.41428518295288,0.0,0.117851130664349,1.8911052942276,0.0,1.0,0.0,4.95415544509888,0.0,2.38339185714722,2.0,4.00521850585938,0.0,0.0,2.03678464889526,0.908560276031494,0.0453609228134155,1.0,0.0,0.146608799695969,0.838267922401428,0.0,0.0,1.0,0.0,6.08364343643188,1.0,0.0,2.12570738792419,5.58496236801147,13.0916547775269,0.0,7.13075828552246,0.0,5.05316877365112,0.0,1129.10998535156,0.641170024871826,3.28121733665466,0.0,0.0,33.0439605712891,1.0,0.0134987309575081,0.766309440135956,2.40479063987732,28.9563312530518,0.14286008477211,0.0,45.7906455993652,0.00389674794860184,1180.0,0.0,1.59360158443451,1269.35473632812,0.0,50.0554466247559,0.444444447755814,0.0,0.0,0.937587320804596,1493.89025878906,0.16666667163372,63.384033203125,0.0,0.425868809223175,2124.94848632812,0.0,0.0,0.0,4.0,5.0,3.0,2477.98974609375,3.34162521362305,0.0,2483.81689453125,1.8851683139801,5.0,0.25,2.0,4.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,31.0,0.0,2.0,,1.0,0.0,0.0,0.0,2.0,0.800000011920929,0.626493692398071,2.0,2.0,4.28426074981689,1.0,15.3900003433228,14.0436058044434,-0.464217036962509,8.50282955169678,0.0,0.0,98.0,0.44041919708252,9.02098560333252,0.0,0.0,4.3177433013916,6.18549346923828,0.0,0.0,0.0279508493840694,1.71992516517639,6.15716695785522,3.02958583831787,-0.508147478103638,8.05069637298584,0.102638646960258,0.176776692271233,6.82261848449707,0.384630620479584,7.36457443237305,0.149904772639275,0.36982524394989,283.0,4.90544033050537,0.25,5.25214529037476,0.0,0.0,4.91610479354858,0.666666686534882,4.0,0.0,3.74999094009399,0.0,3.25735235214233,0.0,2.60920023918152,0.0641500279307365,0.0,1.76668429374695,0.0,0.347716152667999,0.0,0.0,0.624990701675415,0.806312084197998,0.0,0.0,2.0,0.0,4.24264049530029,1.0,0.0,0.0,5.24792766571045,12.8878450393677,0.0,9.56334209442139,0.0,10.1479082107544,0.0,682.080017089844,2.5055718421936,8.28730201721191,0.0,0.5,40.3637847900391,0.0,0.335410207509995,0.0,4.34345674514771,40.1371078491211,0.079460509121418,0.0,55.0812911987305,0.0,701.0,0.0,2.91153860092163,1300.15625,0.0,49.0133743286133,0.444444447755814,0.0,0.0,2.15002489089966,1524.54992675781,0.25,40.2656517028809,2.0,1.42089140415192,2135.51782226562,0.0,0.0,0.0,2.0,0.0,0.0,2038.60131835938,1.369793176651,0.0,1513.23364257812,1.23442685604095,4.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,7.0,0.0,2.0,46.25,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0707517489790916,0.0,0.0,3.30192732810974,0.0,6.125,5.98312759399414,-0.0212392676621675,5.65685415267944,0.0,0.0,36.0,-0.00484593026340008,3.78769373893738,0.0,0.0,0.81649661064148,2.51999998092651,1.0,0.0,0.0,0.577350258827209,0.760079681873322,1.79999995231628,-0.00194008101243526,3.3650438785553,0.0277777779847383,0.0,1.13807117938995,-0.026567917317152,2.30453038215637,0.0284601077437401,0.0,58.0,0.197177410125732,0.0,1.4267463684082,0.0,0.0,0.155508920550346,0.0,4.0,0.0,1.30473780632019,0.0,0.163530826568604,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.16666667163372,0.683557331562042,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,4.0,4.33396482467651,0.0,2.33364915847778,0.0,1.5915322303772,0.0,169.020004272461,0.17076064646244,0.893088161945343,0.0,0.0,9.13445663452148,1.0,0.0,0.0,0.474321842193604,8.49827766418457,0.0,0.0,10.9965543746948,0.0,62.0,0.0,0.308288514614105,339.597503662109,0.0,7.99655437469482,0.400000005960464,0.0,0.0,0.0569202154874802,360.166748046875,0.0,2.49827718734741,0.0,0.0,425.971496582031,0.0,0.0,0.0,0.0,0.0,0.0,281.844970703125,0.0,0.0,71.7566528320312,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1H3,25.0,0.0,3.0,,0.0,0.0,1.0,0.0,1.0,0.800000011920929,0.512093722820282,1.0,2.0,2.9685697555542,1.0,13.4320983886719,12.4138488769531,-0.327829599380493,8.82600879669189,0.0,0.0,86.0,0.0792026743292809,8.13022899627686,0.0,0.0,2.61252236366272,5.76000022888184,0.0,0.0,0.0684653222560883,1.17394018173218,4.58618640899658,2.87970614433289,0.179964393377304,7.25200748443604,0.174180537462234,0.0,6.51299381256104,-0.339133769273758,5.79161071777344,0.294904977083206,0.275708943605423,246.0,1.37785613536835,0.200000002980232,5.0944881439209,0.0,0.0,2.3014349937439,0.63245552778244,3.0,0.0,3.79892492294312,0.0,2.72827172279358,0.0,2.49990367889404,0.078567422926426,0.0,1.55003225803375,0.0,0.303080826997757,0.0,0.0,0.564138054847717,0.70807957649231,0.0,0.0,0.0,0.0,4.42733764648438,1.0,0.0,0.0,5.08746290206909,10.6768608093262,0.0,6.26085758209229,0.0,4.74610614776611,0.0,512.059997558594,0.646127700805664,3.47922301292419,0.0,0.0,33.5239028930664,0.0,0.0,0.0,2.80981612205505,25.1182308197021,0.135417431592941,0.0,39.7356758117676,0.0,507.0,0.0,1.77165150642395,1234.04528808594,0.0,39.1227722167969,0.444444447755814,0.0,0.0,1.07084047794342,1460.82434082031,0.0,42.0643920898438,1.0,0.577621519565582,2070.79956054688,0.0,0.0,0.0,2.0,3.0,0.0,1913.92236328125,1.0628536939621,0.0,1506.08862304688,0.90000730752945,6.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,31.0,0.0,3.0,,0.0,0.0,0.0,0.0,2.0,1.0,0.697533071041107,3.0,2.0,4.15956974029541,0.0,16.3718814849854,14.6983060836792,-0.454382598400116,9.96413612365723,0.0,0.0,100.0,-0.00527224410325289,9.55774974822998,0.0,0.0,3.23993349075317,7.31985712051392,0.0,0.0,0.0456435456871986,1.30111408233643,5.73395729064941,3.62130188941956,0.303887844085693,8.37817287445068,0.0631025731563568,0.0,8.35338401794434,-0.180739358067513,6.900803565979,0.0876165553927422,0.414325267076492,256.0,1.17084240913391,0.200000002980232,5.9467568397522,0.0,0.0,1.79791593551636,1.09204828739166,3.0,0.0,4.19391441345215,0.0,2.12799715995789,0.0,2.66791248321533,0.117851130664349,0.0,1.5664256811142,1.0,0.253933906555176,0.0,0.0,0.321975260972977,0.720990002155304,0.0,0.0,2.0,0.0,4.25141477584839,2.0,0.0,0.0,5.32192802429199,11.8807916641235,0.0,6.38258934020996,0.0,4.6164813041687,0.0,1141.06005859375,0.567105054855347,3.13614439964294,0.0,0.16666667163372,23.8178520202637,0.0,0.0,0.0,2.27128291130066,24.0172805786133,0.120946258306503,0.0,33.7606239318848,0.0,735.0,0.0,1.29280471801758,1229.58532714844,0.0,36.3140907287598,0.5,0.0,0.0,0.69880086183548,1441.04516601562,0.516459047794342,38.8714981079102,1.0,0.323824316263199,2020.59594726562,0.0,0.0,0.0,2.0,5.0,0.0,2108.85620117188,4.06585550308228,0.0,2047.97839355469,4.62200880050659,4.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
+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%29,31.0,0.0,4.0,52.8199996948242,0.0,0.0,2.0,0.0,0.0,1.0,0.254031389951706,1.0,1.0,6.93297576904297,0.0,15.3900003433228,14.0436058044434,-0.0880661234259605,8.69058513641357,0.0,0.0,98.0,-0.0435420349240303,8.93817615509033,3.19939494132996,0.0,4.62356662750244,6.18549346923828,2.0,0.0,0.0,1.79397916793823,5.86200761795044,3.36596059799194,-0.00631338218227029,8.3843879699707,0.109221681952477,0.144337564706802,7.35163402557373,-0.0152223883196712,7.30508995056152,0.198461979627609,0.734156131744385,306.0,2.42541885375977,0.142857149243355,4.87365961074829,0.0,0.102062076330185,2.76627659797668,0.0,2.0,0.0,3.66019463539124,0.0,2.79258990287781,0.0,2.21019387245178,0.0,1.0,1.25035417079926,0.0,0.143943905830383,1.0,0.0,0.345369756221771,0.804376721382141,0.0,0.0,0.0,0.0,4.83240985870361,0.0,0.0,1.54066956043243,5.24792766571045,12.2996616363525,0.0,7.14611101150513,0.0,6.04443788528442,0.0,1027.05004882812,1.19112622737885,4.62678146362305,0.0,0.0,36.3344345092773,0.0,0.125,0.0,2.782062292099,24.9000301361084,0.249260321259499,0.0,38.8552474975586,0.025000000372529,706.0,0.0,1.86355423927307,1358.80993652344,0.0,54.7174377441406,0.5,0.0,0.0,0.898856818675995,1571.0166015625,0.0,35.388484954834,1.0,0.389593929052353,2178.38159179688,0.0,0.0,0.0,0.0,1.0,0.0,2131.93432617188,2.11710906028748,0.0,1527.48059082031,1.13216090202332,6.0,1.0,5.0,5.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,10.0,0.0,3.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0577729977667332,2.0,0.0,1.65096366405487,0.0,7.11111116409302,6.85337114334106,-0.0197718162089586,5.85380077362061,0.0,0.0,42.0,-0.0144942896440625,4.19837713241577,0.0,0.0,1.47827804088593,2.72222232818604,1.0,0.0,0.0,0.760079681873322,1.55802857875824,1.70414197444916,0.00738464342430234,3.87279200553894,0.0240562614053488,0.0,2.07593297958374,0.00387056428007782,2.86036610603333,0.0588708110153675,0.16666667163372,67.0,0.69114488363266,0.0,1.81676292419434,0.0,0.0,0.549603521823883,0.0,3.0,0.0,1.33160018920898,0.0,0.577073276042938,0.0,0.504473328590393,0.0,0.0,0.0680413842201233,0.0,0.0680413842201233,0.0,0.0,0.20412415266037,0.680061638355255,0.0,0.0,2.0,0.0,1.65096366405487,0.0,0.0,0.0,4.16992521286011,5.67926454544067,0.0,2.96164059638977,0.0,2.26856184005737,0.0,289.010009765625,0.363210737705231,1.49049186706543,0.0,0.0,9.77446937561035,0.0,0.0,0.0,0.725598752498627,9.33209228515625,0.0833333358168602,0.0,12.6641836166382,0.0,84.0,0.0,0.430706411600113,441.837127685547,0.0,10.6641836166382,0.400000005960464,0.0,0.0,0.136375516653061,477.986541748047,0.333333343267441,4.66418409347534,0.0,0.0240562614053488,601.582214355469,0.0,0.0,0.0,0.0,2.0,0.0,459.842041015625,2.18224716186523,0.0,155.813430786133,3.14734530448914,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,13.0,0.0,0.0,44.7599983215332,0.0,0.0,0.0,0.0,3.0,1.0,0.582213878631592,3.0,1.0,0.0,0.0,10.0833330154419,9.13782787322998,-0.398548871278763,2.30940103530884,0.0,0.0,56.0,0.249255999922752,5.57538747787476,0.0,0.0,1.25592231750488,4.296875,0.0,0.0,0.0,1.18972265720367,2.40841889381409,3.515625,-0.252439826726913,5.41302490234375,0.0226804614067078,0.0,2.43677186965942,0.194190248847008,3.0808801651001,0.0546201802790165,0.0,114.0,0.464261829853058,0.0,2.97274971008301,0.0,0.0,0.732688903808594,0.825481832027435,0.0,0.0,1.64266431331635,0.0,0.645101487636566,0.0,1.33633148670197,0.0,0.0,0.291257828474045,0.0,0.0680413842201233,0.0,0.0,0.184195280075073,0.728322267532349,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,4.58496236801147,7.57215070724487,0.0,4.05795669555664,0.0,2.92510581016541,0.0,544.039978027344,0.414266437292099,1.58915197849274,0.0,1.19055080413818,15.0978765487671,0.0,0.0,0.0,1.2160941362381,14.3246440887451,0.0,0.0,20.9801425933838,0.0,202.0,0.0,0.584344267845154,479.616424560547,3.0,14.9925518035889,0.5,0.0,0.0,0.368961304426193,520.124084472656,0.57235711812973,15.2093982696533,1.0,0.0523368380963802,660.572082519531,0.0,0.0,0.0,1.0,5.0,0.0,558.152465820312,0.94494080543518,0.0,429.277130126953,4.44007921218872,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0
+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%29,17.0,0.0,2.0,41.5699996948242,0.0,0.0,0.0,0.5,1.0,0.800000011920929,0.343046694993973,2.0,1.0,3.30192732810974,0.0,12.0714282989502,10.5520420074463,-0.201913923025131,6.29469060897827,0.0,0.0,64.0,-0.0171118266880512,6.63022899627686,0.0,0.0,1.99129748344421,5.77777767181396,0.0,0.0,0.0,0.964203774929047,2.0913462638855,3.96000003814697,0.130103036761284,5.72441577911377,0.0277777779847383,0.0,2.50172114372253,-0.0985023230314255,4.45590209960938,0.0684433579444885,0.16666667163372,189.0,0.777153849601746,0.0,2.72527766227722,0.0,0.0,0.640596330165863,0.333333343267441,4.0,0.0,2.07069683074951,0.0,0.700585782527924,0.0,1.09986639022827,0.0,0.0,0.664820194244385,0.0,0.0833333358168602,0.0,0.0,0.142258897423744,0.788285791873932,1.0,0.0,0.0,0.0,0.965489387512207,1.0,0.0,0.0,4.80735492706299,9.53707218170166,0.0,4.76911449432373,0.0,3.53276348114014,0.0,443.049987792969,0.547590792179108,2.18402051925659,0.0,0.0,59.5270042419434,0.0,0.0,0.0,1.08266484737396,21.5350666046143,0.0186339002102613,0.0,31.9350109100342,0.0,333.0,0.0,0.794103801250458,791.780578613281,0.0,30.9622116088867,0.444444447755814,0.0,0.0,0.357253581285477,858.254577636719,0.333333343267441,19.6457843780518,0.0,0.145927682518959,1060.73010253906,0.0,0.0,0.0,1.0,0.0,0.0,924.940490722656,1.34275674819946,1.0,635.042114257812,1.3811993598938,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,25.0,1.0,2.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.107339143753052,0.0,0.0,6.71303987503052,0.0,11.1111106872559,11.1209554672241,-0.0393045656383038,16.7830562591553,0.0,0.0,88.0,-0.0116993337869644,7.72034692764282,0.0,0.0,2.49744319915771,4.34911251068115,0.0,0.0,0.0,1.24401688575745,3.83049893379211,2.20415234565735,-0.0403198376297951,7.34817171096802,0.0642499551177025,0.0,5.9078803062439,0.0541238822042942,6.01508140563965,0.114339932799339,0.16666667163372,226.0,0.835825800895691,0.0,5.09853601455688,0.0,0.0,1.06333565711975,0.0,7.0,0.0,4.59668731689453,0.0,1.33825814723969,0.0,3.14484739303589,0.0,0.0,2.18630528450012,0.0,0.191638320684433,0.0,0.0,0.485667705535889,0.991508066654205,0.0,0.0,2.0,0.0,5.5365195274353,0.0,0.0,0.0,5.0,8.64336585998535,0.0,5.07798194885254,0.0,3.89264726638794,0.125,601.030029296875,0.488216191530228,2.660893201828,0.5,0.0,17.079963684082,2.0,0.0,0.0,1.85645461082458,18.6647415161133,0.0430331490933895,4.0,27.3294811248779,0.0,413.0,0.0,1.37801265716553,1091.0234375,0.0,26.4956665039062,0.5,0.0,0.0,0.744451701641083,1292.1923828125,0.0,19.3847179412842,0.0,0.430994957685471,1841.34167480469,0.0,0.0,0.0,0.0,0.0,0.0,1757.20092773438,0.0,0.0,1222.07946777344,0.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,7.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.113983675837517,2.0,0.0,6.08364343643188,0.0,6.125,6.0355339050293,-0.0817670300602913,0.0,0.0,0.0,38.0,0.0183147843927145,3.70710682868958,0.0,0.0,1.20710682868958,2.08264470100403,0.0,0.0,0.0,1.20710682868958,1.45710682868958,1.79999995231628,0.00603675283491611,3.72487378120422,0.125,0.25,1.20710682868958,0.000423653342295438,2.20710682868958,0.25,0.0,52.0,1.70710682868958,0.0,1.50888347625732,0.0,0.0,2.06066012382507,0.0,0.0,0.0,1.03033006191254,0.0,1.70710682868958,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0883883461356163,0.0,0.0,0.176776692271233,0.494674324989319,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,6.24264049530029,0.0,4.41421365737915,0.0,4.8284273147583,0.0,520.010009765625,1.70710682868958,2.91421365737915,0.0,0.0,8.35998821258545,0.0,0.353553384542465,0.0,2.06066012382507,8.66474056243896,0.0,0.0,11.3323707580566,0.0,59.0,1.0,1.45710682868958,441.117126464844,0.0,7.16618537902832,0.25,0.0,0.0,0.5,472.808380126953,0.5,2.0,0.0,0.0,598.176391601562,0.0,0.0,0.0,0.0,2.0,0.0,362.544189453125,3.70107173919678,0.0,89.37109375,0.0,0.0,0.0,3.0,5.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,4.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.5,0.20918470621109,0.0,0.0,0.0,0.0,6.0,5.154700756073,-0.0697282329201698,0.0,0.0,0.0,22.0,-0.104592353105545,2.64273452758789,0.0,0.0,1.33333337306976,2.22222232818604,0.0,0.0,0.0,0.666666686534882,0.0,3.0,0.0697282329201698,2.48803377151489,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.333333343267441,24.0,1.94381725788116,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.564376294612885,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,3.58496260643005,5.69027423858643,0.0,2.95194792747498,0.0,2.99647283554077,0.0,19.0400009155273,0.857142865657806,1.71428573131561,0.0,0.0,36.8510131835938,0.0,0.0,0.0,0.0,12.8069496154785,0.551020383834839,0.0,29.2324562072754,0.0,29.0,0.0,0.0,362.415679931641,2.0,34.8510131835938,0.333333343267441,0.0,0.0,0.0,350.808044433594,0.0,0.0,0.0,0.0,342.378082275391,0.0,0.0,0.0,0.0,2.0,0.0,172.777877807617,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%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%2C1-2H3,39.0,0.0,3.0,59.3199996948242,0.0,0.0,2.0,0.0,2.0,0.875,0.558789670467377,2.0,2.0,12.9015808105469,0.0,22.6800003051758,20.3111896514893,-0.271676242351532,18.8104515075684,0.0,0.16666667163372,146.0,-0.000114276852400508,13.3237352371216,1.51637172698975,0.512891709804535,4.28947687149048,9.87128162384033,0.0,1.0,0.407229274511337,2.51029205322266,6.53918361663818,5.79561042785645,0.0854881331324577,12.496955871582,0.580476403236389,0.16666667163372,8.57184410095215,-0.148586750030518,9.39123249053955,0.635506510734558,0.365450888872147,680.0,2.40368151664734,0.0,7.76993560791016,0.16666667163372,0.136082768440247,2.63956999778748,0.534522473812103,9.0,0.0,6.08528327941895,0.547409534454346,3.07159948348999,0.0,3.56999564170837,0.496193736791611,1.0,2.44967555999756,0.0,1.11689782142639,1.0,1.0,1.35620033740997,0.751866400241852,0.0,1.0,1.0,2.0,7.59643507003784,0.0,0.0,2.6198399066925,5.80735492706299,16.9452991485596,0.0,9.54046726226807,0.0,8.22262954711914,0.0,1645.06005859375,1.80074167251587,5.04648208618164,0.0,0.200000002980232,46.1089019775391,0.0,0.16666667163372,0.0,3.29991459846497,35.7301216125488,0.213089123368263,0.0,55.2136192321777,0.096225045621395,2244.0,0.0,2.28256034851074,1811.08508300781,3.0,47.2761383056641,0.466666668653488,1.0,0.0,1.07736527919769,2114.01782226562,0.5,52.6226997375488,2.0,0.520017266273499,2695.203125,0.0,0.0,0.0,1.0,2.0,0.0,2598.23974609375,2.62408518791199,0.0,2520.44677734375,3.7276782989502,12.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,27.0,0.0,2.0,60.1699981689453,0.0,0.5,1.0,1.41421353816986,1.0,0.800000011920929,0.418490797281265,3.0,0.0,4.35397911071777,0.0,16.3718814849854,14.7507123947144,-0.232851639389992,8.45763683319092,0.0,0.0,102.0,-0.0349109284579754,9.3760290145874,1.17203116416931,0.0,3.81979632377625,6.84000015258789,1.0,0.0,0.0559016987681389,2.32824087142944,4.62952470779419,4.4963264465332,0.091221734881401,9.22469139099121,0.0600526407361031,0.288675129413605,6.47435474395752,-0.0585300773382187,6.75450992584229,0.0746473297476768,0.636082768440247,305.0,1.87243902683258,0.0,4.782310962677,0.0,0.16666667163372,1.86849462985992,0.333333343267441,4.0,0.0,3.61370658874512,0.0,2.107017993927,0.0,2.35476040840149,0.144337564706802,1.0,1.45804238319397,0.0,0.16666667163372,1.0,0.0,0.249296993017197,0.803851842880249,2.0,0.0,0.0,0.0,2.10257887840271,1.0,0.0,1.4622209072113,5.32192802429199,12.814884185791,0.0,7.06704139709473,0.0,6.42242479324341,0.0,1469.06005859375,1.84972977638245,3.476322889328,0.0,0.0,30.3416557312012,0.0,0.288675129413605,0.0,2.07447123527527,25.1389274597168,0.258731633424759,0.0,37.5021171569824,0.0745356008410454,802.0,0.0,1.34212267398834,1296.13427734375,2.0,35.7742614746094,0.444444447755814,0.0,0.0,0.743900299072266,1479.79638671875,1.5,32.7127952575684,0.0,0.38742607831955,2016.54553222656,0.0,0.0,0.0,0.0,4.0,0.0,1840.57885742188,2.93766689300537,0.0,1753.09838867188,3.04879641532898,6.0,3.0,1.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,9.0,0.0,0.0,79.4800033569336,0.0,0.333333343267441,0.0,0.0,1.0,0.75,0.279083609580994,3.0,2.0,0.0,1.0,10.0,7.98312759399414,-0.215917870402336,0.0,0.0,0.0,38.0,0.0902719870209694,4.70190715789795,0.0,0.0,0.98559856414795,5.76000022888184,1.0,0.0,0.0,0.577350258827209,0.643950521945953,5.53086423873901,0.0347242802381516,3.60419034957886,0.0,0.0,0.638071179389954,-0.0830821320414543,2.54611206054688,0.0,0.0,96.0,0.444746911525726,0.0,0.977283895015717,0.0,0.0,0.195091232657433,0.5,0.0,0.0,0.721404492855072,0.0,0.135339453816414,0.0,0.402368932962418,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,0.0,0.0,0.92638772726059,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,4.32192802429199,6.97463417053223,0.0,3.84184956550598,0.0,2.41096806526184,0.0,271.049987792969,0.314686119556427,1.40790450572968,0.0,0.0,18.3966674804688,0.0,0.0,0.0,0.294998288154602,14.0557765960693,0.0,0.0,16.3291130065918,0.0,141.0,0.0,0.167138949036598,450.91650390625,0.0,13.6323146820068,0.428571432828903,0.0,0.0,0.0954124182462692,435.928314208984,0.598408460617065,8.66633987426758,1.0,0.025000000372529,451.004272460938,0.0,0.0,0.0,0.0,1.0,0.0,377.007293701172,0.0,0.0,265.070159912109,2.21041893959045,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0
+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%2C1-2H3,30.0,0.0,2.0,130.029998779297,,1.0,,1.41421353816986,2.0,1.0,0.504751443862915,2.0,1.0,4.11402320861816,,15.3900003433228,13.8804693222046,-0.357576221227646,6.5518536567688,0.0,0.0,96.0,0.293909937143326,9.09346580505371,0.0,0.0,3.80316400527954,6.63520431518555,0.0,0.0,0.0,1.58864283561707,4.96548461914062,3.55555558204651,-0.354140281677246,7.96138000488281,0.0417532026767731,0.176776692271233,5.25096607208252,0.258502542972565,7.12082433700562,0.0595027692615986,0.242833852767944,306.0,4.74324178695679,0.0,4.87221908569336,0.0,0.0,4.57761096954346,0.333333343267441,4.0,0.0,3.68945693969727,0.0,2.79526042938232,0.0,2.57483100891113,0.0,0.0,1.72535836696625,0.0,0.138888895511627,0.0,0.0,0.280444771051407,0.93858164548874,2.0,0.0,1.0,0.0,2.38110160827637,1.0,0.0,0.0,5.24792766571045,12.9795970916748,,9.6092185974121,,10.0795593261719,0.0,814.090026855469,2.45992827415466,8.13727188110352,0.0,0.5,40.3092918395996,0.0,0.335410207509995,0.0,4.12775993347168,40.5249900817871,0.0501469224691391,0.0,54.220458984375,0.0,728.0,0.0,2.71691417694092,1307.13879394531,0.0,48.3471717834473,0.5,0.0,0.0,1.82020795345306,1506.0458984375,0.25,37.1948661804199,1.0,1.13288271427155,2035.63879394531,,0.0,0.0,1.0,0.0,0.0,2011.57348632812,1.31000518798828,,1496.37646484375,0.863054394721985,5.0,0.0,0.0,1.0,0.0,,0.0,
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,15.0,0.0,0.0,45.6100006103516,0.0,0.0,0.0,0.0,0.0,0.75,0.208113744854927,5.0,1.0,0.94494080543518,1.0,14.0,11.13782787323,-0.177168428897858,3.91332173347473,0.0,0.0,58.0,0.144861578941345,6.46843290328979,0.0,0.0,1.44837236404419,7.3125,0.0,0.0,0.0,1.21886551380157,2.0526397228241,7.03999996185303,-0.0708579793572426,5.78513669967651,0.0,0.0,2.8844633102417,-0.00427625421434641,3.09706258773804,0.0,0.117851130664349,142.0,0.913992822170258,0.0,2.46288251876831,0.0,0.0,1.32603025436401,0.0,0.0,0.0,1.68591642379761,0.0,1.81865477561951,0.0,0.793148458003998,0.0,0.0,0.272165536880493,0.0,0.0,0.0,0.0,0.0,0.759527564048767,0.0,0.0,0.0,2.0,0.908560276031494,1.0,0.0,0.0,4.80735492706299,10.8562278747559,0.0,6.37158870697021,0.0,5.60686302185059,0.0,1114.03002929688,1.04010343551636,2.49090623855591,0.0,0.0,21.2622108459473,0.0,0.0,0.0,1.89851129055023,17.1702175140381,0.0559016987681389,0.0,23.2254848480225,0.0,326.0,0.0,1.3264023065567,906.892700195312,2.0,20.1667728424072,0.428571432828903,0.0,0.0,0.772484064102173,948.465698242188,1.95206499099731,21.5020313262939,0.0,0.31622776389122,1109.357421875,0.0,0.0,0.0,1.0,8.0,0.0,1069.05310058594,4.31086349487305,0.0,1058.50415039062,4.93842363357544,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,43.0,1.0,5.0,,0.0,0.25,0.0,0.0,1.0,1.0,0.971291303634644,3.0,2.0,1.02598559856415,1.0,22.2908096313477,19.6459007263184,-0.551568448543549,7.61990022659302,0.0,0.0,134.0,-0.0241425950080156,12.0736045837402,0.646330416202545,0.0,5.07971811294556,9.0,0.0,0.0,0.136930644512177,3.12221479415894,8.1603889465332,5.09342575073242,0.236136689782143,11.9942655563354,0.0824407413601875,0.288675129413605,13.446964263916,-0.121181078255177,8.43130302429199,0.107379287481308,0.799125611782074,346.0,1.70890617370605,0.0,7.12264728546143,0.0,0.117851130664349,2.67664432525635,0.5,0.0,0.0,6.00067853927612,0.0,3.63026452064514,0.0,4.83287715911865,0.144337564706802,0.0,3.38229084014893,0.0,0.128694251179695,1.0,0.0,0.229547947645187,0.880534887313843,0.0,0.0,3.0,1.0,15.1628198623657,0.0,0.0,2.9691801071167,5.70043992996216,15.1015119552612,0.0,8.74050235748291,0.0,7.08116912841797,0.0,1286.09997558594,1.09606504440308,4.59855556488037,0.0,0.0,41.9068870544434,0.0,0.0134987309575081,0.0,3.59945678710938,34.9095115661621,0.152135610580444,0.0,56.8059005737305,0.00301840808242559,1409.0,0.0,2.37747883796692,1711.43823242188,2.0,55.9631538391113,0.5,0.0,0.0,1.67750775814056,2057.220703125,0.650697648525238,73.9738082885742,2.0,1.01265168190002,2993.30590820312,0.0,0.0,0.0,1.0,6.0,5.0,3255.21704101562,1.71158242225647,0.0,3564.81762695312,6.76752805709839,2.0,0.474957138299942,1.0,3.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,21.0,0.0,3.0,102.419998168945,0.0,0.0,0.0,0.0,0.0,0.5,0.178043529391289,0.0,0.0,1.5,0.0,13.0666666030884,4.28445720672607,0.0247188322246075,6.2402515411377,0.0,0.0,72.0,0.0253361593931913,2.27005553245544,0.0,0.0,0.40824830532074,5.36507940292358,0.0,0.0,0.0,0.40824830532074,0.0,3.5,-0.00217214855365455,1.80209517478943,0.0,0.0,0.0,-0.204676657915115,0.81649661064148,0.0,0.0,147.0,0.0456435456871986,3.1143274307251,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.493672311306,0.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,4.90689039230347,2.85546183586121,0.0,1.08597922325134,0.0,0.509276688098907,0.0,114.089996337891,0.0456435456871986,0.193349167704582,0.0,0.0,20.7267780303955,0.0,0.0,0.0,0.0,18.8193511962891,0.0,0.0,26.3130702972412,0.0,354.0,0.0,0.0,93.8053283691406,0.0,25.9822158813477,0.333333343267441,0.0,0.0,0.0,81.2131805419922,0.0,23.5636234283447,0.0,0.0,72.0409851074219,0.0,0.0,0.0,6.0,0.0,0.0,31.8128147125244,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,12.0,0.0,0.0,54.5699996948242,1.0,0.0,2.0,0.0,3.0,1.0,0.62253075838089,2.0,1.0,0.0,0.0,11.0,8.90577697753906,-0.606948912143707,1.0,0.0,0.0,46.0,0.545852959156036,5.03782272338867,0.0,0.0,2.12078189849854,4.79289960861206,0.0,0.0,0.0,1.33502495288849,1.92951393127441,4.44444465637207,-0.253500878810883,4.45028877258301,0.0,0.176776692271233,1.3216780424118,-0.153742998838425,3.03234791755676,0.0,0.0,94.0,0.504617691040039,0.0,1.24069023132324,0.0,0.0,0.386088639497757,1.5,0.0,0.0,0.901047587394714,0.0,0.272350877523422,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.73873770236969,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,4.45943164825439,7.6492862701416,0.0,3.57076072692871,0.0,2.79270768165588,0.0,179.070007324219,0.553819298744202,1.21125984191895,0.0,1.5,35.1737976074219,0.0,0.0186432246118784,0.0,0.517270445823669,24.6407566070557,0.0,0.0,34.3316535949707,0.0,168.0,0.0,0.284269422292709,341.682891845703,0.0,22.4316387176514,0.5,0.0,0.0,0.146458253264427,340.519897460938,0.25,22.2203903198242,2.0,0.0,375.244720458984,0.0,0.0,0.0,1.0,0.0,0.0,310.168304443359,0.5,0.0,243.106704711914,0.400000005960464,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,50.0,0.0,4.0,,0.0,2.94168281555176,0.0,0.0,0.0,1.0,0.735583603382111,2.0,2.0,18.7284889221191,0.0,29.5544185638428,25.692024230957,-0.513915777206421,20.1678562164307,0.0,0.0,182.0,0.177283003926277,16.3164291381836,6.42616891860962,0.0,6.66292095184326,12.69753074646,0.0,0.0,0.0,5.04432916641235,7.65622472763062,10.0017232894897,0.0135939018800855,16.8730144500732,0.0835064053535461,0.82735025882721,8.3704481124878,-0.0489122979342937,11.5512113571167,0.12972991168499,0.866025388240814,923.0,1.99808990955353,0.0,8.2292594909668,0.0,0.288675129413605,1.90088188648224,0.0,8.0,0.0,6.67625570297241,0.0,1.75991356372833,0.0,4.8347601890564,0.0,0.0,2.99500036239624,0.0,0.238835453987122,2.0,0.0,0.396553069353104,0.81115710735321,1.0,6.0,4.0,0.0,2.6993362903595,0.0,0.0,2.83667850494385,6.12928295135498,19.0046310424805,0.0,10.6457033157349,0.0,8.73727607727051,0.0,2174.10009765625,1.96494150161743,5.05960083007812,0.0,0.0,45.4522171020508,0.0,0.276997476816177,0.0,2.97998738288879,41.8478088378906,0.0714285746216774,0.0,68.5800476074219,0.00899915397167206,4426.0,0.0,2.0638587474823,2024.63159179688,0.0,59.6956214904785,0.5,0.0,0.0,1.10510015487671,2300.72583007812,0.5,48.4770889282227,2.0,0.522680282592773,3067.30712890625,0.0,0.0,0.0,0.0,4.0,6.0,2934.60424804688,3.41147565841675,0.0,2450.2490234375,1.35937869548798,13.0,1.03291809558868,0.0,0.0,3.0,0.0,0.225138455629349,0.0
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.30940103530884,0.0,0.0,0.0,7.24486017227173,36.0,0.0,2.0,0.0,48.5999984741211,0.0,0.0833333358168602,0.0,0.0,0.0,0.444444447755814,0.0,0.015625,0.0,2.30940103530884,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,12.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,1.66666662693024,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.898494958877563,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,5.36656332015991,0.0,10.8000001907349,0.0,28.9794406890869,0.0,24.0400009155273,12.960000038147,38.8800010681152,0.0,0.0,26.601655960083,0.0,0.0,0.0,0.0,39.9024810791016,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0772592276334763,0.0,0.0,2.38110160827637,0.0,5.0,4.12132024765015,-0.0332078598439693,0.0,0.0,0.0,14.0,0.0113530382514,2.41421365737915,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,4.0,-0.0365978591144085,1.35355341434479,0.0,0.0,0.0,0.0198230687528849,0.70710676908493,0.0,0.0,24.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.919496953487396,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,3.32192802429199,4.12959432601929,0.0,2.19801902770996,0.0,1.0765768289566,0.0,44.0200004577637,0.0,0.534522473812103,0.0,0.0,20.4255065917969,0.0,0.0,0.0,0.303045749664307,7.90347480773926,0.0,0.0,6.90347480773926,0.0,20.0,0.0,0.0,206.063125610352,0.0,5.90347480773926,0.5,0.0,0.0,0.0,174.897933959961,0.0,8.71275329589844,1.0,0.0,125.042137145996,0.0,0.0,0.0,0.0,1.0,0.0,74.689338684082,0.0,0.0,28.1061096191406,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
+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%29,123.0,0.0,0.0,,0.0,0.0,0.0,0.0,10.0,0.916666686534882,2.11632251739502,11.0,5.0,13.1667699813843,0.0,51.8400001525879,46.2496185302734,-1.07766318321228,45.442325592041,0.0,0.0,350.0,-0.0454118326306343,30.3532676696777,5.5802435874939,0.0,13.4904747009277,21.9657135009766,3.0,0.0,0.0416666679084301,5.96148014068604,22.9466209411621,11.4667711257935,-0.134347945451736,29.1637535095215,0.239431649446487,0.221225038170815,34.0477447509766,0.215791299939156,24.4122524261475,0.504789769649506,1.60626041889191,2548.0,6.3322696685791,0.607379555702209,20.983907699585,0.0,0.126679942011833,9.326904296875,4.11645174026489,0.0,0.0,17.2460155487061,0.0,11.4996032714844,0.0,12.1809005737305,0.0833333358168602,0.0,9.43714332580566,0.0,0.506729900836945,2.0,0.0,1.31107461452484,0.8819180727005,0.0,7.0,3.0,5.0,0.0,0.0,0.0,7.49320316314697,7.0,39.455982208252,0.0,23.2689037322998,0.0,19.4905586242676,0.0,16417.150390625,3.23596811294556,14.2921676635742,0.0,6.05961799621582,75.2025527954102,0.0,0.071288488805294,0.0,10.8400774002075,78.3025741577148,0.592726051807404,0.0,121.437301635742,0.0347569063305855,18992.0,0.0,7.5932936668396,4942.9794921875,18.0,143.1455078125,0.47826087474823,0.0,0.0,4.62508964538574,5924.15966796875,4.87547540664673,151.914642333984,2.0,3.17408180236816,8713.416015625,0.0,0.0,0.0,1.0,12.0,0.0,9852.1748046875,15.8393592834473,0.0,9957.6630859375,29.6177463531494,7.0,2.35694646835327,18.0,6.0,1.0,0.0,0.16666667163372,0.0
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,25.0,0.0,4.0,102.419998168945,0.0,0.0,0.0,0.0,0.0,0.5,0.17491489648819,1.0,0.0,0.5,0.0,14.0625,12.4556655883789,0.0169459618628025,5.11154460906982,0.0,0.0,78.0,0.0294029656797647,7.34111166000366,0.0,0.0,3.47864675521851,5.55765581130981,0.0,0.0,0.0,1.63128232955933,4.55761384963989,3.25,0.0129863806068897,7.15036106109619,0.020833333954215,0.0,6.33161878585815,-0.214661285281181,5.15594100952148,0.0487841814756393,0.595967054367065,158.0,0.878476858139038,3.1143274307251,3.84511208534241,0.0,0.0,0.983613908290863,0.0,2.0,0.0,2.87405204772949,0.0,1.05387628078461,3.0,2.1725332736969,0.0,0.0,0.786863386631012,0.75,0.0555555559694767,0.0,0.0,0.151780605316162,0.495629847049713,0.0,0.0,1.0,0.0,3.53277564048767,0.0,0.0,0.0,5.0,7.94583129882812,0.0,3.92096614837646,0.0,2.88035082817078,0.0,201.089996337891,0.440438449382782,1.94183719158173,0.0,0.0,21.7267780303955,0.0,0.0,0.0,1.15422284603119,19.8193511962891,0.0984888970851898,0.0,28.3130702972412,0.0,408.0,0.0,0.676073610782623,641.642272949219,0.0,30.3145866394043,0.333333343267441,0.0,0.0,0.311330437660217,749.442321777344,0.0,29.8919906616211,0.0,0.101455949246883,1039.01818847656,0.0,0.0,0.0,6.0,1.0,0.0,1047.21899414062,0.666666686534882,0.0,778.664245605469,2.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-4H3,31.0,0.0,0.0,81.0299987792969,0.0,0.0,0.0,0.0,1.0,0.857142865657806,0.404798656702042,4.0,3.0,4.64519691467285,1.0,20.0454540252686,16.5351696014404,-0.0324551537632942,13.5262975692749,0.0,0.0,100.0,-0.121960677206516,10.527606010437,0.0,0.0,2.50548505783081,10.7142858505249,0.0,0.0,0.0,1.24198162555695,4.83079957962036,6.57439422607422,-0.177381709218025,8.68988037109375,0.0416666679084301,0.0,6.02659177780151,0.0492611974477768,6.37381029129028,0.0843168050050735,0.212690398097038,412.0,1.66449368000031,0.25,5.69061088562012,0.0,0.0,2.72431468963623,0.400000005960464,0.0,0.0,3.64927268028259,0.0,2.91651368141174,0.0,2.85413098335266,0.0,0.0,1.51284730434418,0.0,0.0555555559694767,0.0,0.0,0.182469829916954,0.812572479248047,0.0,0.0,0.0,2.0,6.38240623474121,0.0,0.0,0.0,5.45943164825439,15.078501701355,0.0,9.43458557128906,0.0,7.60739374160767,0.0,2139.05004882812,1.03424668312073,4.98520183563232,0.0,0.0,30.8111476898193,0.0,0.0,0.0,4.0403413772583,27.0554981231689,0.0644884407520294,0.0,35.5004615783691,0.0,1139.0,0.0,2.33313965797424,1480.32507324219,3.0,35.9912605285645,0.461538463830948,0.0,0.0,1.68657195568085,1640.74975585938,0.677962005138397,42.7083549499512,0.0,0.936723589897156,2102.47412109375,0.0,0.0,0.0,2.0,6.0,0.0,2225.64282226562,5.45093011856079,0.0,2153.13891601562,4.58241033554077,3.0,0.0,6.0,7.0,1.0,0.0,0.0,0.0
+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%2C1-7H3,24.0,0.0,0.0,35.5299987792969,0.0,0.0,0.0,0.0,2.0,0.875,0.437928080558777,7.0,2.0,7.21301317214966,0.0,22.0,17.1733627319336,-0.264170497655869,7.7428503036499,0.0,0.0,96.0,0.0441020168364048,10.1587028503418,1.84445309638977,0.0,2.8051815032959,11.5226335525513,0.0,0.0,0.0,2.48138046264648,3.30327105522156,13.1944446563721,0.0228212457150221,9.52166557312012,0.0,0.25,2.23771119117737,-0.031683687120676,5.57994174957275,0.0,0.0,486.0,1.66695773601532,0.0,3.77066683769226,0.0,0.0,1.53779053688049,0.40824830532074,0.0,0.0,1.82325112819672,0.0,0.939179301261902,0.0,1.63641583919525,0.0,0.0,0.734201729297638,0.0,0.0,1.0,0.0,0.0,0.956989407539368,0.0,3.0,1.0,2.0,1.57367265224457,0.0,0.0,0.508132755756378,5.45943164825439,15.439923286438,0.0,8.26603126525879,0.0,6.97328424453735,0.0,2563.03002929688,1.58550930023193,3.64492082595825,0.0,0.0833333358168602,24.3234062194824,0.0,0.144337564706802,0.0,2.08273434638977,22.6604595184326,0.0,0.0,30.0991134643555,0.0,1414.0,0.0,1.06205248832703,1209.50207519531,2.0,25.3283672332764,0.466666668653488,0.0,0.0,0.934358060359955,1262.01391601562,2.83274626731873,25.3246440887451,1.0,0.353515654802322,1494.00817871094,0.0,0.0,0.0,1.0,6.0,0.0,1338.05395507812,9.20641326904297,0.0,1264.48999023438,5.29394674301147,3.0,1.76868712902069,5.0,4.0,0.0,0.0,0.0,0.0
+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%29,15.0,0.0,2.0,32.3400001525879,0.0,0.0,1.0,0.5,0.0,1.0,0.261200189590454,2.0,1.0,3.30192732810974,0.0,11.0769233703613,9.8449354171753,-0.227284252643585,6.29469060897827,0.0,0.0,60.0,0.191924899816513,6.09222412109375,0.0,0.0,1.99129748344421,5.02422142028809,0.0,0.0,0.0,1.0618349313736,1.60202610492706,3.70370364189148,-0.0961920469999313,5.5829005241394,0.0277777779847383,0.0,2.31512570381165,-0.00862500723451376,3.97861790657043,0.0453859269618988,0.235702261328697,157.0,0.673308968544006,0.0,2.36276650428772,0.0,0.0,0.459647655487061,0.0,4.0,0.0,2.03083920478821,0.0,0.55603301525116,0.0,1.00364136695862,0.0,0.0,0.59160703420639,0.0,0.0833333358168602,0.0,0.0,0.142258897423744,0.756276845932007,1.0,0.0,0.0,0.0,0.965489387512207,1.0,0.0,0.0,4.70043992996216,8.29875659942627,0.0,4.21047210693359,0.0,3.26790857315063,0.0,420.040008544922,0.541565895080566,1.75364923477173,0.0,0.0,22.2071990966797,0.0,0.0,0.0,0.89448881149292,16.1147556304932,0.0456435456871986,0.0,22.7027645111084,0.0,268.0,0.0,0.660433828830719,706.278747558594,0.0,20.730676651001,0.5,0.0,0.0,0.272253513336182,765.173095703125,0.5,13.1144771575928,0.0,0.112152680754662,946.469360351562,0.0,0.0,0.0,1.0,0.0,0.0,801.541137695312,1.46059346199036,0.0,540.240295410156,1.56827390193939,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.104592353105545,0.0,0.0,0.0,0.0,3.0,2.70710682868958,-0.0697282329201698,0.0,0.0,0.0,6.0,0.0174320582300425,1.41421353816986,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.667447984218597,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.58496260643005,2.97489356994629,0.0,1.60356748104095,0.0,0.909137308597565,0.0,10.0200004577637,0.0,0.0,0.0,0.0,18.4255065917969,0.0,0.0,0.0,0.0,5.90347480773926,0.0,0.0,8.71275329589844,0.0,4.0,0.0,0.0,91.8749542236328,0.0,0.0,0.5,0.0,0.0,0.0,64.7898406982422,0.0,0.0,0.0,0.0,24.6561908721924,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,30.0,0.0,4.0,54.5699996948242,1.0,0.0,4.0,0.0,3.0,0.800000011920929,0.666208922863007,2.0,1.0,0.908560276031494,0.0,17.0526313781738,14.6293916702271,-0.596909403800964,8.04132747650146,0.0,0.0,92.0,0.544003784656525,8.86352062225342,0.0,0.0,4.22742748260498,7.13580226898193,0.0,0.0,0.0,1.93663287162781,5.31957340240479,4.23140478134155,-0.2851822078228,7.95732975006104,0.020833333954215,0.176776692271233,6.78714323043823,-0.0866011530160904,6.68179798126221,0.0812850072979927,0.330933094024658,260.0,1.72501111030579,0.0,4.3146333694458,0.0,0.0,1.88407516479492,1.5,2.0,0.0,3.38010263442993,0.0,2.41619873046875,0.0,2.01213026046753,0.0,0.0,0.998791873455048,0.0,0.0555555559694767,0.0,0.0,0.198741674423218,0.78622442483902,0.0,1.0,1.0,0.0,5.08567523956299,0.0,0.0,0.0,5.24792766571045,13.0717735290527,0.0,6.66548347473145,0.0,5.01549291610718,0.0,442.089996337891,0.804750144481659,3.59411907196045,0.0,1.5,58.5993041992188,0.0,0.0186432246118784,0.0,2.09565162658691,37.5442314147949,0.171398758888245,0.0,50.7096786499023,0.0,690.0,0.0,1.43395364284515,1166.32177734375,0.0,63.0693283081055,0.444444447755814,0.0,0.0,0.720889091491699,1330.04467773438,0.25,62.7333717346191,1.0,0.307068049907684,1811.876953125,0.0,0.0,0.0,1.0,0.0,0.0,1867.7900390625,1.00943446159363,0.0,1513.76220703125,1.71603500843048,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,11.0,0.0,3.0,20.2299995422363,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0539319403469563,2.0,0.0,2.38110160827637,0.0,7.11111116409302,6.85337114334106,-0.0224312208592892,4.58575630187988,0.0,0.0,42.0,0.00621890975162387,4.21521425247192,0.0,0.0,1.73396909236908,2.72222232818604,1.0,0.0,0.0,0.663854598999023,1.97939205169678,1.4693877696991,-0.0118222991004586,3.74458813667297,0.0240562614053488,0.0,2.19038987159729,0.00106863863766193,3.11406874656677,0.0588708110153675,0.272165536880493,63.0,0.616456806659698,0.0,1.84842574596405,0.0,0.0,0.658118009567261,0.0,3.0,0.0,1.07210290431976,0.0,0.579869508743286,0.0,0.526099443435669,0.0,0.0,0.136082768440247,0.0,0.0680413842201233,0.0,0.0,0.20412415266037,0.742395997047424,0.0,0.0,2.0,0.0,2.38110160827637,0.0,0.0,0.0,4.16992521286011,5.67926454544067,0.0,2.96762371063232,0.0,2.24041557312012,0.0,289.010009765625,0.344576835632324,1.43949389457703,0.0,0.0,9.77446937561035,0.0,0.0,0.0,0.805660843849182,9.33209228515625,0.0645497217774391,0.0,12.6641836166382,0.0,82.0,0.0,0.366929084062576,443.674011230469,0.0,12.3283681869507,0.25,0.0,0.0,0.165854141116142,481.422241210938,0.25,4.33209180831909,0.0,0.0215165745466948,608.240539550781,0.0,0.0,0.0,0.0,2.0,0.0,489.168029785156,2.0800838470459,0.0,159.095596313477,3.30192732810974,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-5H3,34.0,0.0,4.0,,0.0,0.0,2.0,1.0,2.0,1.0,0.537991583347321,5.0,1.0,0.333333343267441,0.0,18.3402652740479,16.6543369293213,-0.350719213485718,6.50159645080566,0.0,0.0,116.0,0.10136341303587,10.0912427902222,0.365148365497589,0.0,4.85551023483276,6.85714292526245,0.0,0.0,0.0263523142784834,3.06455016136169,6.57274723052979,4.30839014053345,0.00276576145552099,10.6549472808838,0.0579439327120781,0.288675129413605,9.7881441116333,-0.052063200622797,7.34685468673706,0.13613785803318,0.798869490623474,350.0,2.1981954574585,0.0,5.88321685791016,0.0,0.144337564706802,2.45004916191101,0.577350258827209,2.0,0.0,4.83872890472412,0.0,2.89425873756409,0.0,3.20738816261292,0.096225045621395,1.0,2.10506391525269,0.0,0.255448669195175,1.0,0.0,0.529612004756927,0.828353345394135,1.0,0.0,0.0,0.0,6.86643552780151,1.0,0.0,1.69891178607941,5.45943164825439,14.7491464614868,0.0,7.7752423286438,0.0,7.30938148498535,0.0,1387.06994628906,2.20462489128113,3.63718104362488,0.0,0.16666667163372,40.4688911437988,0.0,0.288675129413605,0.0,2.43437957763672,29.422477722168,0.283064633607864,0.0,47.8993873596191,0.0589255653321743,1031.0,0.0,1.6330189704895,1533.22973632812,2.0,51.720890045166,0.5,0.0,0.0,0.932654917240143,1794.19519042969,1.90365397930145,54.5051040649414,0.0,0.528089702129364,2581.24340820312,0.0,0.0,0.0,1.0,6.0,0.0,2499.61938476562,1.78986060619354,0.0,2290.03930664062,7.28521108627319,6.0,2.07621812820435,1.0,0.0,0.0,0.0,0.0,0.0
+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%2C22H2,46.0,0.0,4.0,,0.0,0.0,2.0,1.0,0.0,0.833333313465118,0.949873328208923,0.0,0.0,0.721124768257141,0.0,22.2908096313477,20.0245800018311,-0.364611893892288,7.67534255981445,0.0,0.0,140.0,-0.0919504836201668,11.7849292755127,1.39717316627502,0.0,7.09564399719238,7.78799343109131,0.0,1.0,0.0430331490933895,4.2318811416626,9.99456119537354,4.54321002960205,0.177783161401749,12.725323677063,0.126026153564453,0.577350258827209,15.3726072311401,-0.412363022565842,9.2153377532959,0.226470544934273,1.38933706283569,455.0,2.51486754417419,0.0,7.24351835250854,0.0,0.311004221439362,3.62379121780396,0.0,2.0,0.0,5.92833662033081,0.0,4.34251403808594,0.0,3.58386874198914,0.078567422926426,0.0,2.62852501869202,0.0,0.280400365591049,2.0,1.0,0.583555698394775,0.854901134967804,1.0,0.0,1.0,0.0,8.22002506256104,1.0,0.0,3.49456715583801,5.70043992996216,14.1694602966309,1.0,7.96703433990479,0.0,6.8052282333374,0.200000002980232,575.140014648438,1.31652355194092,4.86111354827881,0.666666686534882,0.0,58.7799453735352,1.0,0.0369084998965263,0.70710676908493,3.59393405914307,41.481071472168,0.309225648641586,0.0,77.2592468261719,0.0100173121318221,1575.0,0.0,2.21415400505066,1841.35717773438,3.0,77.9726333618164,0.454545468091965,1.0,0.0,1.25060284137726,2244.41918945312,0.0,86.0867233276367,0.0,0.752675712108612,3354.11401367188,0.0,0.0,0.0,1.0,2.0,6.0,3512.50146484375,0.0,0.0,3304.50073242188,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.111111111938953,0.0
+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%29,49.0,0.0,6.0,83.6399993896484,0.0,0.5,1.0,0.0,2.0,0.888888895511627,1.34256958961487,0.0,2.0,3.48490142822266,0.0,28.2387504577637,24.267219543457,-0.888852179050446,13.0609283447266,0.0,0.0,164.0,0.337180703878403,14.692195892334,1.45992827415466,0.0,6.42000913619995,11.6201581954956,2.0,0.0,0.0,4.52864742279053,9.63953590393066,8.62809944152832,-0.0583386234939098,15.2916603088379,0.0481125228106976,0.557677507400513,12.881706237793,-0.213429600000381,10.2964544296265,0.0780694037675858,0.846352696418762,867.0,1.27839088439941,0.25,8.44578742980957,0.0,0.144337564706802,1.45984244346619,0.428972601890564,6.0,0.0,5.78937005996704,0.0,1.49765920639038,0.0,3.44602537155151,0.0,0.0,2.06637763977051,0.0,0.136082768440247,2.0,0.0,0.339632898569107,0.477200388908386,0.0,0.0,1.0,0.0,8.71950435638428,0.0,0.0,2.80724143981934,6.0,15.8044118881226,0.0,8.3184814453125,0.0,6.00929927825928,0.0,772.150024414062,0.88196462392807,3.57955932617188,0.0,0.333333343267441,55.5469589233398,0.0,0.027857543900609,0.0,2.23681163787842,42.2633094787598,0.0984628722071648,0.0,73.8060455322266,0.00259783212095499,3429.0,0.0,1.30607664585114,1431.2666015625,1.0,73.2384414672852,0.470588237047195,0.0,0.0,0.602151036262512,1653.5283203125,0.0,77.2206039428711,1.0,0.280600190162659,2262.330078125,0.0,0.0,0.0,0.0,2.0,8.0,2274.02905273438,0.0,0.0,2053.78881835938,0.0,11.0,0.0,0.0,0.0,2.0,0.0,0.333333343267441,0.0
+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%29,22.0,0.0,0.0,135.830001831055,0.0,0.264566838741302,0.0,0.0,0.0,1.0,0.274783402681351,0.0,2.0,25.3299427032471,0.0,25.0,18.589729309082,-0.218885973095894,3.79973816871643,0.0,0.0,98.0,0.112157717347145,12.1258974075317,0.0,0.0,0.577350258827209,20.3136005401611,0.0,0.0,0.0,0.81649661064148,0.40824830532074,24.0,-0.0243804603815079,9.37545204162598,0.0,0.0,0.288675129413605,-0.0056712687946856,5.56294870376587,0.0,0.0,812.0,0.102062076330185,0.0,3.75682210922241,0.0,0.0,0.0721687823534012,0.0,0.0,0.0,2.53147435188293,0.0,0.0510310381650925,0.0,1.70163440704346,0.0,0.0,1.14073717594147,0.0,0.0,0.0,0.0,0.0,0.84510213136673,3.0,0.0,0.0,0.0,0.0500000007450581,0.0,0.0,0.0,5.64385604858398,15.9684085845947,0.0,9.99156379699707,0.0,6.67354440689087,0.606540024280548,3625.07006835938,0.144337564706802,4.19156122207642,1.57772159576416,0.0,27.5199165344238,2.0,0.0,0.0,2.73532772064209,25.6618518829346,0.0,0.0,27.8246688842773,0.0,2556.0,0.0,1.77255725860596,1259.99682617188,0.0,23.3294811248779,0.5,0.0,2.0,1.13911056518555,1248.67919921875,0.0,22.3294811248779,0.0,0.724666953086853,1254.91662597656,0.0,0.0,0.0,0.0,4.0,0.0,1154.26879882812,0.0,0.0,1100.14270019531,0.0,0.0,0.0,12.0,16.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,9.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.149716675281525,0.0,1.0,5.84190702438354,0.0,6.125,5.81999111175537,-0.0923533365130424,2.44179677963257,0.0,0.0,34.0,0.0312913693487644,3.8938467502594,0.0,0.0,0.40824830532074,3.11111116409302,1.0,0.0,0.0,0.288675129413605,0.433012694120407,2.22222232818604,-0.00867316219955683,3.09673547744751,0.0,0.0,0.40824830532074,-0.00512320687994361,2.1438467502594,0.0,0.0,53.0,0.100000001490116,0.0,1.48348951339722,0.0,0.0,0.106066018342972,0.0,0.0,0.0,1.02604758739471,0.0,0.100000001490116,0.0,0.709305644035339,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.443181872367859,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,4.92996120452881,0.0,3.11699485778809,0.0,2.10860872268677,0.0,305.019989013672,0.0707106813788414,1.35281479358673,0.0,0.0,9.13445663452148,0.0,0.0,0.0,0.858864784240723,8.66446208953857,0.0,0.0,10.2179288864136,0.0,61.0,0.0,0.538210809230804,349.253570556641,0.0,9.99655437469482,0.25,0.0,0.0,0.341227769851685,359.273864746094,0.0,2.66418385505676,1.0,0.0353553406894207,390.70556640625,0.0,0.0,0.0,0.0,1.0,0.0,391.257781982422,0.0,0.0,65.222282409668,0.0,0.0,0.0,4.0,5.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,24.0,1.0,4.0,,1.0,0.0,3.0,0.0,3.0,1.0,0.587785661220551,2.0,0.0,0.0,0.0,14.0625,12.3449354171753,-0.471382975578308,2.82842707633972,0.0,0.0,78.0,0.367950886487961,7.4148325920105,0.0,0.0,3.75468635559082,5.55765581130981,0.0,0.0,0.0,1.80055010318756,4.28588771820068,3.49519896507263,-0.305433213710785,6.88522672653198,0.0161374304443598,0.176776692271233,5.41668701171875,0.127777829766273,5.65634155273438,0.0614824593067169,0.284517794847488,194.0,2.60245728492737,0.0,3.40952301025391,0.0,0.0,2.49464178085327,0.0,1.0,0.0,2.6831591129303,0.0,2.58141398429871,0.0,1.53990840911865,0.0,0.0,0.797337174415588,0.0,0.0555555559694767,0.0,0.0,0.205950379371643,0.781722486019135,0.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,5.0,12.2173748016357,0.0,7.5323600769043,0.0,6.77298021316528,0.0,289.089996337891,1.41261446475983,4.85276556015015,0.0,1.5,53.5998229980469,0.0,0.111803397536278,0.0,2.19068694114685,36.3745613098145,0.112873218953609,0.0,51.1480140686035,0.0,434.0,0.0,1.51746463775635,969.223388671875,0.0,58.7547569274902,0.5,0.0,0.0,0.818833470344543,1097.64379882812,0.25,50.1561470031738,2.0,0.421062976121902,1481.35949707031,0.0,0.0,0.0,0.0,0.0,0.0,1418.34838867188,0.333333343267441,0.0,1054.77124023438,1.48600459098816,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0
+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%2C1-2H3,37.0,0.0,4.0,,0.0,0.200000002980232,2.0,1.51967132091522,0.0,1.0,0.699753224849701,2.0,1.0,0.333333343267441,0.0,19.3263893127441,17.5245800018311,-0.46362242102623,6.08969736099243,0.0,0.0,122.0,0.349033504724503,10.5087261199951,0.0,0.0,4.78810119628906,7.08692455291748,0.0,0.0,0.0288675129413605,3.34349370002747,8.30449390411377,4.34567880630493,-0.345245897769928,11.1720151901245,0.0925863832235336,0.353553384542465,11.290379524231,0.101094111800194,7.63191413879395,0.159043774008751,0.602027714252472,367.0,1.84699952602386,0.595275402069092,6.86936473846436,0.0,0.0,2.5528392791748,0.0,2.0,0.0,4.81751537322998,0.0,3.0750207901001,0.0,3.10229182243347,0.078567422926426,0.0,2.38838219642639,0.5,0.303412228822708,0.0,0.0,0.617656052112579,0.742529809474945,2.0,0.0,0.0,0.0,7.00029993057251,2.0,0.0,0.0,5.52356195449829,13.8193988800049,0.0,7.96466159820557,0.0,6.5626916885376,0.0,790.119995117188,1.37206614017487,3.87579941749573,0.0,0.0,51.3207092285156,0.0,0.0722591653466225,0.0,2.85938143730164,39.8184700012207,0.177370935678482,0.0,55.7024345397949,0.0,1144.0,0.0,1.79836523532867,1715.40173339844,2.0,59.2339859008789,0.5,0.0,0.0,1.00670182704926,2019.287109375,0.111111111938953,74.6684112548828,0.0,0.625720381736755,2960.32543945312,1.0,0.0,0.0,3.0,2.0,2.0,2874.5966796875,0.80820620059967,0.0,2672.43530273438,3.11506390571594,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,20.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.666666686534882,0.324301987886429,2.0,2.0,1.0,0.0,10.0833330154419,9.56891441345215,-0.0540415570139885,1.63299322128296,0.0,0.0,64.0,0.0306772291660309,5.27249097824097,0.0,0.0,4.67830371856689,2.75,0.0,0.0,0.0,2.43428707122803,5.56049585342407,1.70132327079773,-0.144587486982346,6.05451250076294,0.0939849615097046,0.40824830532074,7.9629077911377,-0.192828223109245,4.62899303436279,0.341446727514267,0.888071179389954,94.0,2.93629193305969,1.62865054607391,2.45323276519775,0.0,0.235702261328697,3.81399273872375,0.0,0.0,0.0,1.91871500015259,0.0,5.22934675216675,0.0,0.788675129413605,0.0,0.0,0.20833332836628,0.0,0.0416666679084301,0.0,0.0,0.25,0.504784405231476,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.58496236801147,7.78142642974854,0.0,5.2593731880188,0.0,5.27919578552246,0.0,352.059997558594,1.28307926654816,4.37070941925049,0.0,0.0,27.3533821105957,0.0,0.102189891040325,0.0,2.87352848052979,28.9047393798828,0.510542154312134,0.0,34.2243843078613,0.0510949455201626,172.0,0.0,2.05656957626343,1133.42126464844,0.0,33.4524269104004,0.400000005960464,0.0,0.0,0.98984706401825,1301.27233886719,0.333333343267441,21.5539665222168,0.0,0.247461766004562,1954.45104980469,2.0,0.0,0.0,4.0,4.0,0.0,1747.31066894531,1.15470051765442,0.0,748.698120117188,2.82842707633972,2.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
+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%29,15.0,0.0,2.0,41.8199996948242,0.0,0.0,1.0,0.0,1.0,1.0,0.300720065832138,2.0,1.0,3.53277564048767,0.0,12.0714282989502,10.5520420074463,-0.249794781208038,5.98511123657227,0.0,0.0,64.0,0.169149279594421,6.57538747787476,0.0,0.0,1.31986618041992,5.77777767181396,1.0,0.0,0.0,1.18972265720367,2.30465960502625,4.88888883590698,-0.0679980739951134,6.10822629928589,0.0277777779847383,0.0,2.19481444358826,0.0127077400684357,3.65447378158569,0.043919637799263,0.0,176.0,0.483002573251724,0.0,3.24380040168762,0.0,0.0,0.584433495998383,0.5,4.0,0.0,1.84395241737366,0.0,0.464042842388153,0.0,1.24631714820862,0.0,0.0,0.556294977664948,0.0,0.0833333358168602,0.0,0.0,0.142258897423744,0.75388365983963,0.0,0.0,0.0,0.0,1.98270320892334,0.0,0.0,0.0,4.80735492706299,8.82332038879395,0.0,4.65366125106812,0.0,3.477290391922,0.0,494.040008544922,0.540044903755188,1.60915231704712,0.0,0.0,23.6216793060303,0.0,0.0,0.0,1.07780790328979,17.2803840637207,0.0,0.0,24.7814311981201,0.0,335.0,0.0,0.538180232048035,717.239807128906,1.0,20.3983058929443,0.5,0.0,0.0,0.276656687259674,773.147521972656,0.5,20.8851184844971,0.0,0.0939000621438026,946.474548339844,0.0,0.0,0.0,0.0,2.0,0.0,800.034729003906,1.19389832019806,0.0,653.271606445312,2.49915194511414,6.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0
+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%2C1-2H3,20.0,0.0,2.0,45.6100006103516,0.0,0.0,1.0,0.0,0.0,1.0,0.237367153167725,2.0,1.0,6.21063280105591,1.0,14.0625,11.9662551879883,-0.187085449695587,8.25508785247803,0.0,0.0,72.0,0.143806740641594,7.66823387145996,0.0,0.0,1.9591121673584,7.34999990463257,0.0,0.0,0.0,0.89516818523407,2.42052221298218,4.81663513183594,-0.082731194794178,6.25710821151733,0.0277777779847383,0.0,2.31119966506958,0.014423456043005,5.01917791366577,0.0511388927698135,0.117851130664349,246.0,1.14199006557465,0.0,3.44549965858459,0.0,0.0,1.40148568153381,0.0,4.0,0.0,2.21497464179993,0.0,1.19400525093079,0.0,1.25668525695801,0.0,0.0,0.727913200855255,0.0,0.0833333358168602,0.0,0.0,0.142258897423744,0.701908588409424,0.0,0.0,1.0,0.0,0.793700516223907,1.0,0.0,0.0,5.0,11.1448211669922,0.0,6.69466495513916,0.0,4.71636581420898,0.0,784.039978027344,0.530440151691437,3.53200483322144,0.0,0.0,30.9749641418457,0.0,0.0,0.0,2.34814858436584,22.121955871582,0.0559016987681389,0.0,31.1289596557617,0.0,505.0,0.0,1.39078009128571,1105.55578613281,0.0,31.7450771331787,0.5,0.0,0.0,0.839963138103485,1197.79089355469,0.25,24.7933387756348,0.0,0.48274952173233,1458.7119140625,0.0,0.0,0.0,1.0,5.0,0.0,1371.47229003906,3.01045894622803,0.0,1010.85333251953,1.10064244270325,5.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,27.0,0.0,2.0,78.9000015258789,0.0,0.0,0.0,0.0,3.0,1.0,0.850766003131866,2.0,3.0,5.29627513885498,0.0,18.0499992370605,14.9578189849854,-0.526425659656525,11.0235061645508,0.0,0.0,90.0,0.116195566952229,9.59575366973877,0.0,0.0,2.35373115539551,9.84959983825684,0.0,0.0,0.0,1.03224515914917,3.59164381027222,6.11999988555908,0.202155575156212,7.82660627365112,0.0277777779847383,0.0,4.83167171478271,-0.578171849250793,5.97696113586426,0.0277777779847383,0.248005643486977,354.0,0.571114242076874,0.512992799282074,4.66928100585938,0.0,0.0,0.732654929161072,2.3292121887207,4.0,0.0,3.28544139862061,0.0,0.738219618797302,0.0,1.86520433425903,0.0,0.0,1.25108897686005,0.0,0.0833333358168602,0.0,0.0,0.096225045621395,0.853896856307983,0.0,0.0,2.0,0.0,4.32963848114014,0.0,0.0,0.0,5.32192802429199,11.3802108764648,0.0,6.18588733673096,0.0,3.64720773696899,0.0,916.059997558594,0.286596477031708,2.26876330375671,0.0,0.608220219612122,24.6468143463135,0.0,0.0,0.0,1.45283901691437,22.9888286590576,0.0448895953595638,0.0,30.31223487854,0.0,891.0,0.0,0.817119419574738,920.075134277344,0.0,32.2019500732422,0.5,0.0,0.0,0.387391597032547,1016.77294921875,0.0833333358168602,32.9776573181152,3.0,0.204248741269112,1289.36865234375,0.0,0.0,0.0,3.0,5.0,0.0,1331.41723632812,2.4896399974823,0.0,1196.66528320312,1.79132831096649,4.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,21.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.5,0.263083457946777,0.0,0.0,1.5,0.0,13.0666666030884,11.5854215621948,-0.214691951870918,0.0,0.0,0.0,72.0,0.38452285528183,6.9135913848877,0.0,0.0,2.99156379699707,5.36507940292358,0.0,0.0,0.0,1.5,2.87944531440735,3.5,-0.391737699508667,6.71939659118652,0.0316227748990059,0.0,4.55764055252075,0.226417884230614,4.6449236869812,0.0424264073371887,0.5,147.0,0.654698491096497,3.1143274307251,3.08827424049377,0.0,0.0,0.652071237564087,0.0,0.0,0.0,2.83909130096436,0.0,0.734403192996979,3.0,1.94140303134918,0.0,0.0,0.856304705142975,6.37712240219116,0.0680413842201233,0.0,0.0,0.117851130664349,0.517159879207611,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,4.90689039230347,7.25409173965454,0.0,3.59281182289124,0.0,2.65711736679077,0.0,231.119995117188,0.400000005960464,1.6722936630249,0.0,0.0,21.8067417144775,0.0,0.0,0.0,1.00931572914124,20.3978710174561,0.0500000007450581,0.0,28.7212791442871,0.0,354.0,0.0,0.667389750480652,512.030212402344,0.0,27.6435871124268,0.333333343267441,0.0,0.0,0.266233772039413,590.584045410156,0.0,26.2201118469238,0.0,0.113099835813046,793.209838867188,0.0,0.0,0.0,6.0,0.0,0.0,745.153259277344,0.0,0.0,545.465576171875,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0
+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%29,17.0,0.0,2.0,,0.0,1.14471423625946,0.0,0.0,0.0,0.75,0.195644080638885,0.0,0.0,4.68483638763428,1.0,9.2421875,9.3804693222046,-0.12717941403389,8.68047523498535,0.0,0.0,76.0,-0.0122238481417298,6.93265295028687,0.0,0.0,1.79911375045776,3.86776852607727,0.0,0.0,0.212861090898514,0.666666686534882,2.91918921470642,1.75999999046326,0.0627132728695869,6.08063745498657,0.192339852452278,0.0,3.5646960735321,-0.0218615140765905,5.34399080276489,0.215128555893898,0.16666667163372,177.0,0.851616382598877,0.0,4.59271669387817,0.0,0.0,1.36096084117889,0.0,4.0,0.0,3.23723077774048,0.0,1.33763945102692,0.0,2.26744174957275,0.240562617778778,0.0,1.57757937908173,0.0,0.358304977416992,0.0,0.0,0.537174642086029,0.700689017772675,3.0,0.0,0.0,0.0,3.30192732810974,0.0,0.0,0.0,4.80735492706299,8.60305976867676,0.0,6.02056169509888,0.0,4.66793203353882,0.0,659.039978027344,0.34552201628685,3.66204619407654,0.0,0.0,21.2077178955078,0.0,0.0,0.0,2.94604754447937,20.3366813659668,0.0502961166203022,0.0,27.4727191925049,0.0,293.0,0.0,1.62337851524353,1046.23681640625,2.0,20.3868732452393,0.428571432828903,0.0,0.0,1.03595471382141,1226.00463867188,0.0,19.2240390777588,0.0,0.670545279979706,1694.97827148438,0.0,0.0,0.0,0.0,2.0,0.0,1269.35095214844,0.0,0.0,1042.81079101562,0.0,6.0,0.0,1.0,2.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,17.0,0.0,0.0,99.7900009155273,0.0,0.333333343267441,0.0,0.471404522657394,1.0,1.0,0.500825941562653,4.0,3.0,0.0,1.0,14.0,11.13782787323,-0.35731640458107,0.0,0.0,0.0,58.0,0.0755857601761818,6.52327442169189,0.0,0.0,2.22305798530579,7.3125,1.0,0.0,0.0,0.981125235557556,2.19790649414062,5.48096895217896,0.117517948150635,5.36223173141479,0.0,0.0,2.36686515808105,-0.0335905402898788,4.04669427871704,0.0,0.288675129413605,161.0,0.739745199680328,0.16666667163372,2.08585000038147,0.0,0.0,0.80246776342392,0.70710676908493,0.0,0.0,1.21754932403564,0.0,0.786946952342987,0.0,0.722775995731354,0.0,0.0,0.380336970090866,0.0,0.0,0.0,0.0,0.0,0.685501217842102,0.0,0.0,0.0,0.0,1.31037068367004,1.0,0.0,0.0,4.80735492706299,9.33009624481201,0.0,4.91400766372681,0.0,3.19255828857422,0.0,494.070007324219,0.447005808353424,1.8198299407959,0.0,0.0,23.5311241149902,0.0,0.0,0.0,0.94701474905014,18.8864231109619,0.0706435441970825,0.0,23.3808555603027,0.0,337.0,0.0,0.480935782194138,718.696838378906,0.0,27.8798160552979,0.5,0.0,0.0,0.123080663383007,746.991577148438,1.13008189201355,22.164493560791,2.0,0.0519884414970875,879.05810546875,0.0,0.0,0.0,1.0,0.0,0.0,869.51220703125,0.0,0.0,706.517272949219,3.5361020565033,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0
+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%29,28.0,0.0,2.0,185.960006713867,0.0,1.67667174339294,0.0,0.0,2.0,0.857142865657806,0.74254035949707,2.0,4.0,3.96540641784668,0.0,20.0454540252686,16.5351696014404,-0.68756365776062,6.8165454864502,0.0,0.0,100.0,0.554872155189514,10.4559278488159,0.0,0.0,2.47690725326538,10.7142858505249,2.0,0.0,0.0,1.48803389072418,3.63153743743896,7.90842866897583,-0.386142015457153,8.98460865020752,0.0277777779847383,0.0,4.50553750991821,0.212169349193573,6.480055809021,0.0248451996594667,0.0833333358168602,420.0,0.662158608436584,0.090909093618393,4.83826780319214,0.0,0.0,0.850423991680145,0.852802872657776,4.0,0.0,3.43329286575317,0.0,0.922981262207031,0.0,1.96771156787872,0.0,0.0,1.48136377334595,0.0,0.0833333358168602,0.0,0.0,0.117851130664349,0.944871068000793,0.0,0.0,0.0,0.0,4.32350397109985,0.0,0.0,0.0,5.45943164825439,13.4924612045288,0.0,6.6298041343689,2.0,4.30932474136353,0.0,834.099975585938,0.479077249765396,2.47907018661499,0.0,0.090909093618393,38.7933349609375,0.0,0.0,0.0,1.56766033172607,28.6616039276123,0.0166666675359011,0.0,41.601375579834,0.0,1189.0,0.0,0.95037716627121,1360.98071289062,0.0,38.6935348510742,0.461538463830948,0.0,0.0,0.393195003271103,1492.92895507812,0.0769230797886848,48.4480857849121,0.0,0.235042124986649,1883.67993164062,0.0,0.0,0.0,0.0,0.0,0.0,1902.40283203125,1.00394487380981,0.0,1855.13806152344,2.11601543426514,6.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.156959161162376,0.0,0.0,0.0,0.0,2.0,2.0,-0.0784795805811882,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.668335676193237,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.11535501480103,0.0,0.288675129413605,0.0,0.0,0.0,7.01000022888184,0.0,0.0,0.0,0.0,2.77446913719177,0.0,0.0,0.0,0.0,1.33209192752838,0.0,0.0,0.0,0.0,1.0,0.0,0.0,11.6959047317505,0.0,0.0,0.0,0.0,0.0,0.0,5.77306795120239,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,16.0,0.0,0.0,110.959999084473,1.0,0.0,0.0,0.0,2.0,1.0,0.323013633489609,5.0,0.0,0.75,2.0,15.0,11.9497470855713,-0.255111306905746,0.0,0.0,0.0,66.0,0.203384175896645,6.8284273147583,0.721124768257141,0.0,2.18566012382507,6.55401659011841,0.0,0.0,0.0,2.48743677139282,3.0909903049469,7.875,-0.193389430642128,6.72487354278564,0.0,0.530330061912537,2.10485434532166,0.121190220117569,3.41421365737915,0.0,0.0,176.0,4.59107398986816,0.0,2.62760186195374,0.0,0.0,7.70150947570801,0.0,0.0,0.0,1.15533006191254,0.0,7.24458932876587,0.0,1.03033006191254,0.0,0.0,0.353553384542465,0.0,0.0,1.0,0.0,0.0,0.921144008636475,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.90689039230347,13.4536924362183,0.0,10.2177677154541,0.0,12.2639818191528,0.0,1015.05999755859,4.52800750732422,8.61229228973389,0.0,0.5,40.5826110839844,0.0,0.947782635688782,0.0,8.20345878601074,36.3139381408691,0.0,0.0,52.6656303405762,0.0,412.0,0.0,5.30291700363159,1156.08557128906,0.0,36.389705657959,0.5,0.0,0.0,5.70128536224365,1234.228515625,1.94994282722473,41.1720733642578,0.0,1.64316761493683,1508.74377441406,0.0,0.0,0.0,0.0,7.0,0.0,1294.44665527344,3.59944701194763,0.0,1126.73022460938,0.0,0.0,2.29578280448914,0.0,3.0,0.0,0.0,0.0,1.0
+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%2C1-2H3,36.0,0.0,4.0,94.5800018310547,0.0,0.0,0.0,0.0,1.0,1.0,0.386456578969955,2.0,1.0,13.2283449172974,0.0,24.0384616851807,19.5267333984375,-0.135092437267303,12.7224225997925,0.0,0.0,118.0,-0.0165358185768127,12.4002847671509,0.0,0.0,3.08633852005005,13.2231407165527,0.0,0.0,0.0,1.56771421432495,4.62620306015015,8.71005916595459,-0.00755815440788865,10.5030183792114,0.020833333954215,0.0,7.08583450317383,0.0452958308160305,7.44542837142944,0.0418704636394978,0.383276641368866,602.0,0.750617384910583,2.07621812820435,5.94012260437012,0.0,0.0,0.984640419483185,1.43587291240692,2.0,0.0,4.70700168609619,0.0,1.17559278011322,2.0,3.42326045036316,0.0,0.0,2.19306755065918,0.25,0.0555555559694767,0.0,0.0,0.142717450857162,0.354521036148071,0.0,2.0,1.0,0.0,4.64039134979248,0.0,0.0,0.0,5.70043992996216,15.1030654907227,0.0,8.70460224151611,0.0,5.91627931594849,0.0,1850.07995605469,0.420629739761353,3.82730865478516,0.0,0.0,31.3667907714844,0.0,0.0,0.0,2.55548405647278,29.5425109863281,0.0478688888251781,0.0,38.6448822021484,0.0,1863.0,0.0,1.68630254268646,1330.12426757812,0.0,42.0888671875,0.5,0.0,0.0,1.02587997913361,1474.01574707031,0.0625,47.7721710205078,1.0,0.63264262676239,1877.1064453125,0.0,0.0,0.0,5.0,2.0,0.0,2014.11572265625,3.54737591743469,0.0,1967.27160644531,1.35085594654083,7.0,0.0,7.0,7.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,83.0,0.0,4.0,201.850006103516,0.0,0.0,1.0,0.0,0.0,0.833333313465118,0.962012469768524,3.0,8.0,1.0,0.0,27.0460186004639,25.6518173217773,-0.161313682794571,6.67383241653442,0.0,0.0,198.0,-0.00809720903635025,15.610725402832,0.844213604927063,0.0,10.8556604385376,8.79084300994873,6.0,0.0,0.0,4.28878307342529,21.2103939056396,3.51734066009521,-0.364670753479004,16.2487964630127,0.0837651267647743,0.262891709804535,36.0773658752441,-0.260594606399536,14.2458972930908,0.275249153375626,1.99774813652039,616.0,4.47846221923828,6.59288120269775,13.4533796310425,0.0,0.254297226667404,7.35136604309082,0.0,2.0,0.0,10.9685115814209,0.0,10.6620197296143,0.0,7.58956289291382,0.0,0.0,5.71649074554443,0.0,0.151780605316162,1.0,0.0,0.679380238056183,0.935397028923035,0.0,0.0,6.0,2.0,33.2407188415527,1.0,0.0,11.3824100494385,6.08746290206909,19.0305862426758,0.0,10.562237739563,0.0,9.58513164520264,0.0,2359.1201171875,2.07464027404785,7.38569402694702,0.0,0.0,49.4029502868652,1.0,0.096824586391449,0.200000002980232,6.01271295547485,42.6053047180176,0.663078248500824,0.0,73.2652435302734,0.058705773204565,2696.0,0.0,4.43105220794678,3037.45874023438,3.0,102.415489196777,0.454545468091965,0.0,0.0,2.89141702651978,3883.44995117188,0.650697648525238,127.433067321777,1.0,1.93312275409698,6366.54833984375,0.0,0.0,0.0,3.0,1.0,0.0,7939.1787109375,0.812641024589539,0.0,7994.6630859375,9.74951362609863,8.0,1.59069108963013,2.0,0.0,0.0,0.0,0.25,0.0 \ No newline at end of file