summaryrefslogtreecommitdiff
path: root/cv/data/csv/LOAEL_all_pc.csv
diff options
context:
space:
mode:
Diffstat (limited to 'cv/data/csv/LOAEL_all_pc.csv')
-rw-r--r--cv/data/csv/LOAEL_all_pc.csv880
1 files changed, 440 insertions, 440 deletions
diff --git a/cv/data/csv/LOAEL_all_pc.csv b/cv/data/csv/LOAEL_all_pc.csv
index 384800f..480c31f 100644
--- a/cv/data/csv/LOAEL_all_pc.csv
+++ b/cv/data/csv/LOAEL_all_pc.csv
@@ -1,440 +1,440 @@
-SMILES,VP-4,BCUTc-1l,BCUTw-1h,VP-5,VPC-4,Kier3,MolecularWeight,ALogp2,VPC-5,VP-6,Wlambda2.unity,ATSm1,PolarSurfaceArea,ATSm2,ATSc3,ATSc4,FPSA-3,MDEC-33,VP-0,VC-3,ALogP,TPSA,khs.dsssP,MDEO-22,TopoPSA,MDEO-11,RPSA,khs.dO,RHSA,VP-3
-InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,4.03802442550659,-0.366448760032654,78.9183349609375,2.58812427520752,2.23521614074707,3.12244892120361,364.972992897034,3.26452612876892,3.84781551361084,1.76239788532257,3.01505708694458,80.5380325317383,39.94,33.411247253418,-0.0625816434621811,0.0842152461409569,0.0381659343838692,2.18224716186523,13.9321451187134,1.4749641418457,1.80680000782013,43.796501159668,0.0,0.0,,0.0,0.0710388123989105,0.0,0.928961157798767,4.8261604309082
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,2.48398947715759,-0.306241393089294,14.0040864944458,1.93499660491943,1.33956229686737,2.75,172.14599609375,1.89447700977325,1.57294845581055,1.09885156154633,1.79251110553741,14.7199764251709,6.48,15.9971113204956,-0.022059790790081,0.0430801846086979,0.0340317003428936,1.0,9.5512809753418,0.697213590145111,1.37639999389648,13.2241411209106,0.0,0.0,,0.0,0.0283122714608908,0.0,0.971687734127045,3.68120312690735
-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,2.78280520439148,-0.374137967824936,34.9729804992676,1.83735752105713,3.2610764503479,3.27662110328674,361.417990684509,16.7772159576416,4.27517080307007,1.0295535326004,2.59594202041626,59.3382377624512,20.23,31.0907783508301,-0.105688974261284,0.0800458118319511,0.0358079709112644,1.53261888027191,13.7354831695557,2.46805334091187,4.09600019454956,61.4144630432129,,0.0,20.2299995422363,0.0,0.0978442281484604,,0.902155756950378,4.25868463516235
-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%29,2.99299693107605,-0.375667214393616,31.9720726013184,2.0487334728241,1.17988204956055,10.2083330154419,424.308992385864,2.81803369522095,1.52087438106537,1.23961889743805,4.41342639923096,43.2145195007324,163.12,39.6578788757324,0.51707923412323,-0.346795171499252,0.0516138821840286,7.11775493621826,17.9058933258057,0.73442941904068,1.67869997024536,193.842895507812,0.0,0.355689316987991,163.119995117188,0.381571412086487,0.252702087163925,0.0,0.747297883033752,4.42312240600586
-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%2C3-4H2,3.44831490516663,-0.279619425535202,34.9720077514648,2.69017839431763,5.94472932815552,2.65927982330322,339.993993759155,7.41854190826416,5.07513189315796,1.70590054988861,1.92678606510162,56.8876953125,62.68,31.5867538452148,-0.0395347066223621,-0.0138863427564502,0.0226216930896044,4.4615421295166,12.8249940872192,2.80946946144104,2.72370004653931,76.3759307861328,0.0,0.0,62.6800003051758,0.25,0.147286430001259,2.0,0.852713584899902,6.16645097732544
-InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,1.15374362468719,-0.263485193252563,34.9693794250488,0.649015843868256,0.36317178606987,3.70370364189148,189.56499671936,0.717917263507843,0.55086213350296,0.399184584617615,3.66959857940674,22.5126934051514,69.19,16.6135902404785,0.368721663951874,-0.405190736055374,0.0373791642487049,1.5,8.51988410949707,0.275466829538345,0.847299993038177,40.5265464782715,0.0,0.0,,0.0,0.082689568400383,0.0,0.917310416698456,1.61436033248901
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,1.1948025226593,-0.333451598882675,34.970157623291,0.64647251367569,0.649613857269287,3.70370364189148,214.99099445343,1.20626294612885,0.807590544223785,0.354987353086472,2.01474475860596,30.7489147186279,49.36,18.2318420410156,-0.18852624297142,0.202839002013206,0.0387856289744377,2.18224716186523,7.97065448760986,0.476120948791504,1.09829998016357,136.419570922852,0.0,0.0,46.5299987792969,0.5,0.339682012796402,1.0,0.66031801700592,1.77554035186768
-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%2C1H3,3.34725308418274,-0.29720264673233,31.9720726013184,2.25339484214783,2.23980665206909,4.06559991836548,347.228992462158,0.27447122335434,2.90940475463867,1.35009622573853,4.5137414932251,38.0917510986328,85.62,37.5815582275391,-0.0147260650992393,-0.0769924074411392,0.0292745139449835,8.50727558135986,13.2194185256958,1.40758347511292,0.523899972438812,138.110748291016,0.0,0.0,,0.814325273036957,0.214632958173752,3.0,0.785367071628571,4.6666431427002
-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%2C1H3,2.81618618965149,,,1.95818734169006,1.81182384490967,5.79561042785645,409.637989044189,6.79332113265991,2.28189277648926,1.12224113941193,4.11048030853271,45.8987693786621,94.88,36.3236694335938,0.0411930680274963,-0.0091674504801631,0.0193027090281248,7.14635419845581,14.921350479126,0.895420014858246,2.60640001296997,20.7513313293457,0.0,0.0,71.5199966430664,1.44224953651428,0.0365831479430199,4.0,0.963416874408722,4.25312232971191
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.907471597194672,-0.377474039793015,15.9979438781738,0.535497665405273,0.313275456428528,2.84444451332092,136.108996391296,2.61307215690613,0.347867757081985,0.243633925914764,1.42433345317841,11.7744693756104,9.23,11.6641836166382,0.00200196006335318,0.0071904007345438,0.0340898372232914,0.333333343267441,6.87234973907471,0.164266422390938,1.61650002002716,17.372106552124,0.0,0.0,9.22999954223633,0.0,0.041810404509306,0.0,0.958189606666565,1.47491872310638
-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%2C1-4H3,3.17791032791138,-0.312484472990036,15.9979391098022,2.07339024543762,1.36898148059845,10.053539276123,352.259990692139,0.59382438659668,1.51242673397064,1.06930863857269,5.52421092987061,31.0978755950928,52.6,29.9925518035889,0.196051120758057,-0.035453774034977,0.027457082644105,5.00828838348389,18.1681632995605,0.635919213294983,-0.770600020885468,56.3746757507324,0.0,0.200000002980232,52.5999984741211,0.200000002980232,0.0705764144659042,2.0,0.929423570632935,5.35370397567749
-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%2C1H3,3.99592351913452,-0.366027414798737,78.9183349609375,2.63785648345947,2.60053944587708,4.15879011154175,396.528990745544,12.3868799209595,4.22801399230957,1.59174394607544,4.14593553543091,79.9714202880859,37.95,34.6786918640137,0.0519969090819359,0.0612847097218037,0.0231843125075102,6.45510816574097,14.5674390792847,1.16459262371063,3.51950001716614,62.5569648742676,0.0,0.0,,0.0,0.100589208304882,0.0,0.899410784244537,5.16219615936279
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,-0.36408331990242,34.9710578918457,0.0,1.19230616092682,2.66666674613953,162.378995895386,0.809640049934387,0.376418590545654,0.0,0.99599677324295,31.687198638916,40.46,12.5193958282471,-0.170003339648247,0.119563356041908,0.0490681864321232,0.0,5.37345790863037,1.90012776851654,0.89980000257492,108.154846191406,0.0,0.0,40.4599990844727,0.5,0.361416131258011,0.0,0.638583838939667,0.878310084342957
-InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,2.71217250823975,-0.352581053972244,34.9693794250488,1.7058641910553,1.30600559711456,6.84297513961792,385.703993797302,0.00853776000440121,1.75068759918213,0.910924196243286,4.64506435394287,45.5127906799316,147.5,41.0039138793945,0.523445844650269,-0.682976067066193,0.0558511056005955,4.09288930892944,15.3539524078369,0.78316992521286,0.092399999499321,164.052490234375,0.0,0.100000001490116,,0.94494080543518,0.229512840509415,2.0,0.770487189292908,4.01658630371094
-InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,2.9847207069397,-0.30075791478157,18.9984073638916,2.08001637458801,1.15266513824463,5.7619047164917,305.226992607117,0.00270400010049343,1.40609633922577,1.14152884483337,4.72524166107178,27.3564777374268,37.64,28.2433586120605,-0.0241902191191912,0.0597036592662334,0.0390784814953804,1.28489828109741,13.696403503418,0.546148478984833,-0.0520000010728836,101.108383178711,0.0,0.0,,0.0,0.148182794451714,1.0,0.851817190647125,4.38994264602661
-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%2C1-2H3,3.24698185920715,,,1.36853063106537,1.58301293849945,5.26748991012573,277.152997016907,2.12926459312439,2.44412589073181,0.787162601947784,3.14125061035156,34.0105018615723,115.41,33.4600944519043,0.308358460664749,-0.193633466959,0.0283767823129892,0.333333343267441,11.7784557342529,1.09271574020386,1.4592000246048,29.1946811676025,1.0,1.5,103.730003356934,0.5,0.0547599084675312,2.0,0.945240080356598,4.27851963043213
-InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,2.70314836502075,-0.310498237609863,34.9688529968262,1.76588320732117,2.95671677589417,4.6094183921814,404.623987197876,14.3421268463135,2.85223865509033,0.955172955989838,3.25661945343018,46.7760009765625,26.3,35.0205078125,0.00934505928307772,-0.103439927101135,0.0276867356151342,13.4611682891846,15.0352993011475,1.83852887153625,3.78710007667542,148.445159912109,0.0,0.0,26.2999992370605,0.0,0.240629851818085,1.0,0.759370148181915,4.86746454238892
-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%29,3.04266119003296,-0.350564539432526,18.9984073638916,2.40812182426453,1.73547291755676,2.27555561065674,249.155993461609,0.139128997921944,2.52521157264709,1.54974961280823,4.323486328125,23.1854400634766,62.13,23.0766162872314,-0.0201221220195293,-0.324326545000076,0.0357947573065758,11.302638053894,10.5196094512939,0.780680179595947,-0.372999995946884,176.519775390625,0.0,0.0,,0.94494080543518,0.379453629255295,2.0,0.620546340942383,4.06366586685181
-InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,1.81507468223572,-0.330944091081619,16.0061454772949,1.07149112224579,2.35481786727905,2.88000011444092,246.160994529724,0.367599695920944,2.13377785682678,0.590678095817566,2.7665433883667,22.4033718109131,94.48,21.99338722229,0.011766810901463,0.0456334538757801,0.0368954874575138,5.9572377204895,10.9675388336182,1.04977834224701,-0.606299996376038,142.2587890625,0.0,0.0,,0.650697648525238,0.281653165817261,2.0,0.718346834182739,3.45281791687012
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,2.59290361404419,,,1.63940167427063,1.27638912200928,1.171875,182.18699836731,0.161684408783913,2.11804819107056,0.989389538764954,2.7705991268158,20.2077178955078,58.43,19.5304851531982,0.0696611776947975,-0.0235239528119564,0.038113959133625,3.53277564048767,7.87578678131104,0.564040184020996,-0.402099996805191,5.44869995117188,0.0,0.0,,0.0,0.0148448869585991,0.0,0.98515510559082,3.16962599754333
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.25,-0.342266112565994,30.973762512207,0.0,0.20412415266037,3.0,102.992999076843,0.060565210878849,0.102062076330185,0.0,,13.9738206863403,69.67,12.9699382781982,0.371464520692825,-0.193221598863602,,0.0,4.72474479675293,0.102062076330185,0.24609999358654,,0.0,0.5,59.0,0.0,,1.0,,1.0
-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%2C1H3,2.27206492424011,-0.371003687381744,34.969856262207,1.59427058696747,1.5047060251236,3.85484838485718,311.078991889954,7.12569618225098,1.81020605564117,0.945567429065704,4.32470607757568,38.7489128112793,46.53,27.2318420410156,-0.0870365798473358,0.123690098524094,0.0391720421612263,2.78208088874817,12.8574056625366,0.816502928733826,2.66939997673035,86.091567993164,0.0,0.0,46.5299987792969,0.333333343267441,0.138078927993774,1.0,0.861921072006226,3.59878826141357
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.3354606628418,-0.359803706407547,15.9949178695679,0.861140131950378,0.491756230592728,2.26843094825745,160.130995750427,3.43175625801086,0.650328814983368,0.345625728368759,1.49682927131653,13.7744693756104,20.23,14.3320922851562,-0.00858548190444708,-0.00100874260533601,0.0535508915781975,2.38110160827637,7.14336585998535,0.220051839947701,1.85249996185303,62.5618324279785,,0.0,20.2299995422363,0.0,0.147344574332237,,0.852655410766602,1.9888436794281
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,1.20593225955963,-0.325478434562683,15.9959211349487,0.64602142572403,1.13498711585999,3.27272725105286,178.125995635986,6.40596103668213,1.19711399078369,0.362743228673935,2.82893872261047,15.9089260101318,41.82,15.3286466598511,0.193345576524734,-0.0716546773910522,0.0402119867503643,4.38093566894531,8.95737648010254,0.522541344165802,2.53099989891052,96.8827667236328,0.0,0.0,41.8199996948242,0.0,0.215787827968597,0.0,0.784212172031403,2.30096840858459
-InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,1.75066792964935,,,1.0059118270874,2.49291849136353,3.22560000419617,212.192997932434,3.76592826843262,2.29290461540222,0.732898950576782,2.28572487831116,23.3421745300293,89.85,20.1949462890625,0.231188908219337,-0.175473555922508,0.041492260992527,1.19055080413818,10.4608125686646,1.66592991352081,1.94060003757477,68.7734222412109,0.0,0.0,,0.0,0.14545413851738,0.0,0.854545891284943,3.26831603050232
-InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,2.20429730415344,-0.325481832027435,31.972677230835,0.854770064353943,1.44158387184143,3.5,210.19299697876,5.43216228485107,2.15218544006348,0.55296003818512,2.69568729400635,23.036678314209,67.12,19.6682167053223,0.20555567741394,-0.0877036303281784,0.0373933911323547,4.38093566894531,10.1821212768555,0.550634443759918,2.3306999206543,93.357925415039,0.0,0.0,67.120002746582,0.0,0.189725086092949,0.0,0.81027489900589,3.09059166908264
-InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,2.94691467285156,-0.348608404397964,15.9969339370728,1.63872146606445,2.16961765289307,5.9903998374939,340.252991676331,12.7691879272461,2.81161236763,0.856932818889618,7.15481472015381,30.0433826446533,62.13,30.1869125366211,-0.0263460818678141,0.110904671251774,0.0335573516786098,7.90559387207031,17.1222381591797,1.98922491073608,3.57340002059937,70.8631210327148,0.0,0.0,62.1300010681152,0.200000002980232,0.0954572260379791,1.0,0.904542803764343,4.23605346679688
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.572996973991394,-0.358840972185135,15.9949169158936,0.32458508014679,0.342518478631973,1.70414197444916,116.078997612,2.4121196269989,0.306271016597748,0.0909610167145729,2.22709369659424,10.4944448471069,72.27,9.66446208953857,-0.0267242919653654,-0.000209629492019303,0.0717761367559433,1.65096366405487,4.83396482467651,0.244108095765114,-1.55309998989105,91.2339935302734,0.0,0.0,72.2699966430664,0.0,0.272916167974472,0.0,0.727083802223206,1.05158722400665
-InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,1.95267963409424,-0.318038731813431,34.9688529968262,1.24813079833984,1.63339912891388,4.4963264465332,277.625993728638,3.18479704856873,1.64580571651459,0.681388914585114,4.69488191604614,30.3416557312012,57.01,25.1389274597168,-0.0536391399800777,0.114303968846798,0.0355500504374504,2.10257887840271,12.6985683441162,1.70994091033936,1.78460001945496,49.3285102844238,0.0,0.0,,0.0,0.0836835354566574,1.0,0.916316449642181,3.24919033050537
-InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,2.63085842132568,-0.277788400650024,34.970157623291,1.58332753181458,1.81168293952942,3.19113564491272,302.037991523743,5.16607427597046,2.30941414833069,0.923632979393005,2.73729848861694,40.0660972595215,20.31,26.4794769287109,0.0519745349884033,-0.0421551801264286,0.0361733995378017,4.11402320861816,11.1354570388794,0.779419720172882,2.27290010452271,70.3584365844727,0.0,0.0,,0.0,0.109395742416382,1.0,0.890604257583618,3.95567321777344
-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%29,1.31902575492859,-0.324948310852051,31.9720726013184,0.836329340934753,0.914551973342896,3.81096410751343,220.16499710083,0.547599971294403,0.938388526439667,0.424434900283813,2.34038400650024,24.9456043243408,110.36,25.2246952056885,0.282069772481918,-0.266479015350342,0.0612394325435162,0.793700516223907,8.37303352355957,0.576769828796387,-0.740000009536743,105.456237792969,0.0,0.0,110.360000610352,0.94494080543518,0.218918606638908,2.0,0.78108137845993,2.2693989276886
-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%29,3.45775604248047,-0.376547127962112,34.9708557128906,2.33010578155518,2.01674127578735,4.54321002960205,398.571990966797,2.56096005439758,2.89702010154724,1.30397474765778,2.6819314956665,52.1271514892578,91.8,35.8764953613281,0.0137826073914766,-0.0387717559933662,0.0399442203342915,10.8713521957397,15.4774780273438,0.99232703447342,1.60029995441437,159.221817016602,0.0,0.0,26.0200004577637,0.25,0.228576943278313,1.0,0.771423041820526,4.88291597366333
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.421376675367355,-0.343515545129776,15.9949178695679,0.224254429340363,0.184552550315857,2.0,118.074997901917,1.80983209609985,0.146361693739891,0.055412694811821,1.6002162694931,10.8544330596924,69.86,10.1630182266235,-0.139307796955109,0.0910447984933853,0.0808478891849518,1.0,4.57369136810303,0.120451420545578,-1.34529995918274,132.835327148438,0.0,0.0,,0.0,0.392720341682434,0.0,0.607279658317566,0.805794417858124
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.77428275346756,-0.345191687345505,30.973762512207,0.351152956485748,0.567122519016266,5.48096895217896,209.052996635437,0.02076480910182,0.595967471599579,0.093300461769104,3.30015444755554,23.8827476501465,87.16,24.4017448425293,0.625794887542725,-0.375981628894806,0.0468027591705322,0.5,8.77592658996582,0.358251690864563,0.144099995493889,139.411636352539,1.0,1.5,87.1600036621094,0.16666667163372,0.314782053232193,1.0,0.685217916965485,1.61650276184082
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.0,-0.347090244293213,15.9982576370239,0.0,0.229144126176834,3.0,80.0419979095459,0.835578799247742,0.0,0.0,1.47635507583618,7.54893827438354,40.13,5.66418409347534,0.0317592620849609,-0.015347714535892,0.0406625755131245,1.0,3.56256866455078,0.222420245409012,0.914099991321564,103.126564025879,0.0,0.0,37.2999992370605,0.5,0.343487769365311,1.0,0.656512200832367,0.36509120464325
-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%2C1H3,2.94642210006714,-0.310031056404114,15.9979410171509,1.88280165195465,1.6135162115097,4.85492658615112,356.251991271973,4.18939018249512,2.05933499336243,0.90139901638031,2.48889303207397,31.8178520202637,67.87,33.8510971069336,0.0550541058182716,-0.00748017523437738,0.0404745452105999,3.57736825942993,15.1631107330322,0.82171767950058,2.04679989814758,122.554244995117,0.0,0.16666667163372,67.870002746582,0.25,0.159520298242569,2.0,0.840479731559753,4.48398685455322
-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%2C1-2H3,2.47410488128662,,,1.63108313083649,1.52536106109619,7.77520656585693,446.655987739563,2.91180086135864,1.61464357376099,0.844091057777405,7.71188640594482,49.0001564025879,107.65,39.6269454956055,0.0704896375536919,0.194837480783463,0.0216884929686785,9.6194190979004,16.8212966918945,0.889720618724823,1.70640003681183,73.5829162597656,0.0,0.608220219612122,95.9700012207031,1.19526600837708,0.0954956784844398,4.0,0.904504299163818,4.08555507659912
-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%2C1-4H3,4.95241498947144,-0.355016529560089,31.9730739593506,3.24008440971375,4.71259880065918,7.37279987335205,311.21199798584,3.85768890380859,5.73584890365601,1.84157657623291,6.96096324920654,41.552734375,138.26,38.9669189453125,0.359758257865906,-0.214574784040451,0.0331989713013172,1.65096366405487,13.9392910003662,2.54792833328247,1.96410000324249,101.337684631348,1.0,1.31556057929993,138.259994506836,0.200000002980232,0.142277404665947,2.0,0.857722580432892,7.77814102172852
-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%2C1-2H3,4.06683444976807,-0.347491890192032,34.9688529968262,2.83736801147461,2.29267644882202,6.11248207092285,510.702986717224,6.37057590484619,3.31564044952393,1.75611245632172,,54.7201347351074,106.97,47.707202911377,0.592566967010498,-0.322976619005203,,8.31306457519531,19.422830581665,1.20629966259003,2.5239999294281,,0.0,0.851422488689423,,0.474957138299942,,3.0,,5.64628505706787
-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%29,2.58945727348328,-0.347641468048096,31.9720726013184,1.67014670372009,1.61584210395813,5.9903998374939,378.26099395752,0.854700267314911,2.03703379631042,0.798663198947906,4.62700510025024,39.5745086669922,152.55,40.5504531860352,0.859729170799255,-0.780903875827789,0.0382728837430477,5.50270652770996,15.4010343551636,0.876264572143555,-0.924499988555908,107.793792724609,0.0,0.090909093618393,149.059997558594,1.42381393909454,0.148387625813484,3.0,0.851612389087677,4.00885057449341
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,1.51186549663544,-0.278086930513382,34.9688529968262,0.900659799575806,0.842932224273682,3.27272725105286,197.579995155334,0.839972257614136,1.24959719181061,0.289362192153931,1.87557053565979,22.8472099304199,20.31,16.7823848724365,-0.0649284422397614,0.0821291282773018,0.0267327707260847,1.5,9.16056346893311,0.461833924055099,0.916499972343445,34.8154907226562,0.0,0.0,20.3099994659424,0.0,0.0749650746583939,1.0,0.925034940242767,2.16240191459656
-InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,1.14091062545776,-0.335414826869965,34.9688529968262,0.62962019443512,0.613013684749603,3.70370364189148,191.548995018005,1.38297605514526,0.746724545955658,0.338086396455765,2.63957595825195,23.0361614227295,49.36,16.2801055908203,-0.149943381547928,0.153265193104744,0.0279010180383921,2.18224716186523,7.83676099777222,0.4567950963974,1.17599999904633,102.553977966309,0.0,0.0,46.5299987792969,0.5,0.2661252617836,1.0,0.7338747382164,1.7232232093811
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,0.978368282318115,-0.394438713788986,16.0169334411621,0.458048462867737,0.610594511032104,2.25,162.083996772766,0.175728633999825,0.77232825756073,0.147138029336929,2.53123903274536,15.4033708572388,83.87,14.4361352920532,-0.0802217423915863,0.165720090270042,0.0456434115767479,0.5,6.59691476821899,0.274059772491455,-0.419200003147125,70.6454086303711,0.0,0.0,83.870002746582,0.721124768257141,0.18140597641468,2.0,0.818594038486481,1.54469537734985
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,1.20963907241821,-0.258825659751892,14.003080368042,0.78468644618988,0.27578341960907,3.0,158.138996124268,2.2284517288208,0.359116762876511,0.286372244358063,1.79457926750183,13.3599882125854,12.03,14.3323707580566,-0.00495727034285665,0.00224458891898394,0.0415392965078354,0.5,7.27350282669067,0.16666667163372,1.49279999732971,8.98299121856689,,0.0,12.0299997329712,0.0,0.0214159768074751,,0.978584051132202,1.83625328540802
-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%2C1-2H3,2.23994755744934,-0.379818111658096,19.0004119873047,1.30102252960205,1.84633195400238,4.5211181640625,297.170991897583,1.33333206176758,2.38298010826111,0.637437582015991,3.2494969367981,28.7750473022461,55.24,26.4063720703125,0.308598518371582,-0.154609903693199,0.0320662334561348,2.06597971916199,12.0025844573975,0.895032346248627,1.15470004081726,92.1270904541016,0.0,0.0,,0.0,0.168330132961273,0.0,0.831669867038727,3.36422657966614
-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%2C1-2H3,2.53913331031799,,,1.62229692935944,1.51725947856903,7.77520656585693,446.655987739563,2.91180086135864,1.67334222793579,0.777594983577728,8.54271507263184,49.0001564025879,107.65,39.6269454956055,0.0694577023386955,0.209552764892578,0.022035600617528,9.3962516784668,16.8212966918945,0.889720618724823,1.70640003681183,74.8104782104492,0.0,0.608220219612122,95.9700012207031,1.19526600837708,0.0958443135023117,4.0,0.904155671596527,4.06935214996338
-InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,2.22554612159729,-0.348503530025482,34.9693794250488,1.53277182579041,1.15082085132599,5.05785131454468,275.629993438721,0.00801024958491325,1.68115019798279,0.855477392673492,3.81216287612915,29.98166847229,52.9,23.4468479156494,0.0765572935342789,-0.0837278589606285,0.034699372947216,3.83851957321167,12.944260597229,0.503632485866547,-0.0895000025629997,67.6040649414062,0.0,0.0,52.9000015258789,0.16666667163372,0.114941135048866,1.0,0.885058879852295,3.31982350349426
-InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,3.48198366165161,-0.37221884727478,15.9949197769165,2.00089740753174,2.30519413948059,5.86419773101807,270.225993156433,8.51880931854248,3.06555581092834,1.47243213653564,3.95776700973511,23.1344566345215,13.67,24.1627388000488,-0.121629260480404,0.126548826694489,0.0273249056190252,2.26617860794067,15.2253408432007,2.23130679130554,2.9186999797821,13.6389303207397,0.0,0.0,,0.0,0.0211088359355927,0.0,0.97889119386673,4.46923065185547
-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%29,1.47768831253052,-0.43003985285759,34.9688529968262,0.838843941688538,0.906518399715424,4.81663513183594,227.593996047974,1.40043556690216,1.14153695106506,0.592630088329315,2.9829797744751,25.8726825714111,89.75,19.7797756195068,0.345910608768463,-0.34142929315567,0.0320539027452469,1.5,10.3901281356812,1.04173386096954,1.18340003490448,92.009391784668,0.0,0.0,84.2699966430664,0.0,0.168670877814293,0.0,0.831329107284546,2.19350671768188
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,6.64284229278564,-0.322622269392014,31.9740753173828,4.66457080841064,3.29203581809998,7.03999996185303,255.261001586914,9.18393039703369,4.97582483291626,3.33097386360168,2.84598112106323,39.5826110839844,110.96,35.3139381408691,0.179173097014427,-0.112907931208611,0.0222855880856514,0.0,12.3679056167603,2.19089031219482,3.03049993515015,15.5690298080444,1.0,0.5,110.959999084473,0.0,0.0295435115695,0.0,0.97045648097992,7.97686815261841
-InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,2.80828523635864,-0.274420499801636,15.9959278106689,1.67344260215759,2.01114583015442,6.26086950302124,324.253992080688,10.1359453201294,2.46924066543579,0.956637501716614,5.88362455368042,28.268913269043,49.41,28.5227279663086,-0.0327445641160011,0.110887348651886,0.0252156481146812,5.44454526901245,16.5122680664062,1.94124782085419,3.18370008468628,67.6373062133789,0.0,0.0,49.4099998474121,0.200000002980232,0.0945313721895218,2.0,0.90546864271164,4.18027067184448
-InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,1.70881175994873,-0.326284646987915,15.9979343414307,1.01166152954102,0.624083042144775,6.57439422607422,284.18599319458,8.72316265106201,0.76693993806839,0.466844409704208,4.30783033370972,25.8178520202637,83.64,25.6572933197021,0.366854697465897,-0.153221637010574,0.0575605146586895,3.73671245574951,12.2241535186768,0.465428918600082,2.95350003242493,202.386184692383,0.0,0.16666667163372,83.6399993896484,0.125,0.265107154846191,0.0,0.734892845153809,2.66047382354736
-InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,2.88983988761902,-0.410298824310303,16.0008010864258,1.71282732486725,0.792209148406982,9.33333301544189,312.19199180603,18.5795478820801,0.89466255903244,0.997945070266724,6.38675928115845,28.6468143463135,96.22,26.6567363739014,-0.271552234888077,0.193350970745087,0.0387846678495407,4.32963848114014,14.8610677719116,0.434377789497375,-4.31040000915527,163.088928222656,0.0,0.25,,1.18558597564697,0.255023151636124,1.0,0.744976818561554,4.4690318107605
-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%2C1-5H3,2.33266687393188,-0.342661321163177,31.9720726013184,1.20343482494354,2.28161263465881,4.79500532150269,285.179997444153,1.90633249282837,2.32910418510437,0.83614456653595,4.88315916061401,34.1815376281738,98.61,34.3502769470215,0.608582198619843,-0.537240862846375,0.0366974174976349,1.5,13.6243352890015,1.25119972229004,1.38069999217987,43.4961128234863,1.0,1.5,,0.0,0.0788164883852005,0.0,0.92118352651596,4.94086647033691
-InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,2.13542151451111,-0.340600073337555,15.9979343414307,1.35917091369629,1.01732325553894,5.5,294.200992584229,4.52200222015381,1.24769401550293,0.665517926216125,4.32388114929199,26.4578647613525,57.12,26.7122039794922,-0.0486200042068958,0.0168191213160753,0.0387697219848633,5.47991371154785,13.4061155319214,0.475062340497971,2.12649989128113,79.4491882324219,0.0,0.57235711812973,57.1199989318848,0.0,0.120935052633286,1.0,0.879064977169037,3.31057119369507
-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%2C1-4H3,1.98976969718933,-0.342685520648956,31.9720726013184,1.13548028469086,1.9523332118988,4.89795923233032,275.160997390747,1.61239206790924,1.91710007190704,0.719065248966217,4.52596807479858,33.596019744873,104.6,33.5159034729004,0.528901278972626,-0.573728740215302,0.0498793385922909,1.5,12.5853700637817,1.08899080753326,1.26979994773865,102.402755737305,1.0,1.85314404964447,,0.0,0.161668702960014,0.0,0.838331282138824,4.40957260131836
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.800631642341614,-0.345571339130402,15.9959211349487,0.400243699550629,0.281341820955276,9.91735553741455,168.110996246338,0.00073441001586616,0.219351127743721,0.178874224424362,2.62644910812378,15.2689142227173,46.26,13.8272018432617,0.228386446833611,-0.133871123194695,0.0532527789473534,0.0,8.7854232788086,0.357052594423294,-0.0271000005304813,123.782417297363,0.0,0.0,45.060001373291,0.0,0.280607163906097,0.0,0.719392836093903,1.44579076766968
-InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,1.23621702194214,,,0.820564091205597,0.482632219791412,5.01760005950928,228.11899471283,0.499707609415054,0.582626938819885,0.435204148292542,3.55454921722412,21.592321395874,107.54,19.9338550567627,-0.201133251190186,0.185668662190437,0.0457745790481567,1.65096366405487,9.12686347961426,0.242897748947144,-0.706900000572205,82.1891479492188,0.0,0.0,95.8600006103516,0.890898704528809,0.177752241492271,2.0,0.822247743606567,1.95212042331696
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.28867197036743,-0.266621947288513,31.9733581542969,1.49891066551208,1.08230459690094,1.24099719524384,162.218000411987,3.64580845832825,1.64560723304749,0.654291927814484,1.67641198635101,22.6154937744141,79.93,16.3417263031006,0.0322421565651894,-0.00359984207898378,0.0445819497108459,1.88988161087036,6.95313692092896,0.723287105560303,1.90939998626709,7.56927490234375,0.0,0.0,79.9300003051758,0.0,0.0194722004234791,0.0,0.980527818202972,2.80100440979004
-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%2C1-2H2,6.34332323074341,-0.268806308507919,34.9739608764648,4.55907297134399,9.08245372772217,1.27999997138977,400.88099193573,4.69155597686768,15.621696472168,3.02201986312866,2.20516586303711,73.7276840209961,54.74,41.0438079833984,0.220078513026237,-0.249364987015724,0.0446232184767723,3.30192732810974,13.964129447937,2.58697009086609,2.16599988937378,86.2587203979492,0.0,0.5,,0.0,0.17059987783432,1.0,0.82940012216568,8.65906715393066
-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%29,2.91389632225037,-0.396377384662628,31.9720726013184,1.62744808197021,1.5876008272171,6.25,388.275993347168,0.242359295487404,2.12308406829834,0.92382663488388,5.26126432418823,40.2145195007324,148.45,42.0518951416016,0.329416751861572,-0.195908635854721,0.0441001355648041,6.65250492095947,15.5755205154419,1.03127980232239,-0.492300003767014,239.574127197266,0.0,0.333333343267441,144.960006713867,1.42381393909454,0.333691447973251,3.0,0.666308581829071,4.45881652832031
-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%2C1-4H3,5.16771030426025,-0.316130459308624,31.9720726013184,2.78211879730225,2.61995220184326,5.25,353.210995674133,0.6146559715271,4.07311487197876,1.99843728542328,3.72727060317993,40.7304763793945,126.08,41.3741683959961,0.409922629594803,-0.496214866638184,0.0393179506063461,4.08755731582642,16.3997764587402,1.51140880584717,0.783999979496002,99.9217681884766,1.0,1.47470700740814,,0.0,0.149816006422043,1.0,0.85018402338028,6.5478982925415
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.442390441894531,-0.32416495680809,31.972677230835,0.196669667959213,1.82388865947723,6.25,176.15599822998,2.21414399147034,1.03849744796753,0.120067939162254,2.5299072265625,20.3966674804688,79.48,16.0557765960693,0.0626395270228386,0.0446662381291389,0.0423200055956841,0.0,8.55198383331299,1.64897918701172,1.48800003528595,86.4119873046875,0.0,0.0,79.4800033569336,0.0,0.218319177627563,0.0,0.781680822372437,2.37295699119568
-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%2C1-4H3,2.48185706138611,,,1.46216881275177,2.73846316337585,2.55999994277954,240.202997207642,1.70276403427124,2.89687371253967,0.949123322963715,1.96823513507843,26.1166439056396,97.8,23.6932239532471,0.284503877162933,-0.255518347024918,0.039238478988409,2.38110160827637,11.1535177230835,1.85454320907593,1.30490005016327,84.3271789550781,0.0,0.0,,0.25,0.165837317705154,1.0,0.834162712097168,3.87813925743103
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,-0.202541187405586,78.9190368652344,0.0,0.0,,127.90099811554,0.70677649974823,0.0,0.0,,49.5814971923828,57.2,26.5859260559082,0.0483339503407478,0.0,,0.0,2.78045749664307,0.0,-0.840699970722198,,0.0,0.0,57.2000007629395,1.5,,2.0,,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%2C1-5H3,1.82914900779724,,,1.37451136112213,2.04905915260315,5.0,274.170993804932,0.650926232337952,2.01285099983215,0.86203408241272,2.47631502151489,25.1778411865234,103.67,23.878604888916,-0.068744421005249,-0.0349917598068714,0.0196191687136889,4.64039134979248,12.9665775299072,1.80359256267548,0.80680000782013,4.06443548202515,0.0,0.0,80.3099975585938,1.44224953651428,0.00657462561503053,4.0,0.993425369262695,3.35925102233887
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,4.28214693069458,-0.355085611343384,31.9742698669434,2.86309313774109,4.84628915786743,3.76923084259033,291.251001358032,5.2399787902832,4.73431158065796,2.40738558769226,2.61532258987427,43.8515243530273,158.02,40.168758392334,0.404795527458191,-0.377963572740555,0.0376464314758778,0.5,12.3805389404297,2.52608823776245,2.28909993171692,79.2063751220703,1.0,0.650697648525238,,0.0,0.145016893744469,1.0,0.85498309135437,8.24663734436035
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.8184415102005,-0.375904411077499,15.9982604980469,0.483134061098099,0.428021252155304,2.21453285217285,142.09299659729,0.624890267848969,0.453245371580124,0.205387279391289,3.32151055335999,12.9089260101318,44.48,12.494553565979,-0.0237864553928375,-0.00238554505631328,0.0508290342986584,1.65096366405487,6.6258978843689,0.210300281643867,-0.790499985218048,50.4401588439941,0.0,0.25,44.4799995422363,0.0,0.140379920601845,0.0,0.859620094299316,1.44064462184906
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0577350258827209,-0.417763918638229,15.9987001419067,0.0,0.115470051765442,3.0,84.0299978256226,1.98274564743042,0.0258198883384466,0.0,1.05021548271179,8.32340717315674,60.69,5.99627590179443,-0.142636716365814,0.0,0.0855411812663078,0.0,3.33320450782776,0.129099443554878,-1.40810000896454,195.067825317383,0.0,0.0,60.689998626709,0.908560276031494,0.595755875110626,0.0,0.404244095087051,0.421498209238052
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,1.48893344402313,-0.178486093878746,34.9693794250488,0.984832167625427,0.582054376602173,2.47933888435364,179.584995269775,7.75232648849487,0.747986555099487,0.444089740514755,1.94723880290985,20.7127532958984,0.0,15.9517374038696,-0.00412112940102816,-0.000300812884233892,0.0304539054632187,1.65096366405487,7.83004570007324,0.355648905038834,2.78430008888245,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.166836977005
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,1.64274454116821,-0.28320986032486,31.9733581542969,1.30242133140564,1.64162218570709,1.70414197444916,152.203001022339,2.56672430038452,1.45725953578949,0.48155152797699,1.62376713752747,21.9754829406738,65.07,15.0064668655396,0.204911604523659,-0.139732643961906,0.0305160600692034,0.0,7.25813055038452,0.717130899429321,1.60210001468658,7.39256000518799,0.0,0.0,,0.0,0.0208922326564789,0.0,0.979107797145844,2.96736240386963
-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%2C1-2H3,3.37387704849243,-0.310364037752151,19.0006103515625,2.0341055393219,1.62817847728729,8.56123638153076,428.28498840332,10.9514665603638,2.15611481666565,1.02680778503418,3.36082434654236,39.4619522094727,68.55,38.6543998718262,0.110706396400928,0.0960428789258003,0.0332052037119865,10.4581613540649,18.1510906219482,0.953950762748718,3.3092999458313,131.964645385742,0.0,0.400594353675842,68.5500030517578,0.0,0.170875743031502,1.0,0.82912427186966,4.87599515914917
-InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,3.17376780509949,-0.335408717393875,34.9688529968262,1.91517984867096,1.20494639873505,5.23497915267944,307.67499256134,1.60731685161591,1.55750012397766,1.04157376289368,4.46825170516968,32.2071990966797,35.83,28.1147556304932,0.16498389840126,-0.0706994757056236,0.0386312380433083,2.63399767875671,13.7845706939697,0.646476864814758,1.26779997348785,66.859245300293,0.0,0.0,35.8300018310547,0.0,0.104489728808403,0.0,0.895510256290436,4.52580499649048
-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%2C1-3H3,3.5653920173645,-0.310693174600601,34.9688529968262,2.39987826347351,3.09238886833191,5.43751811981201,400.697988510132,26.6266326904297,3.23703503608704,1.27447426319122,3.67955541610718,42.767822265625,26.3,35.6933670043945,0.0362757034599781,0.0457729212939739,0.0271681901067495,8.04298305511475,17.1422424316406,1.81872248649597,5.16009998321533,32.0994911193848,0.0,0.0,26.2999992370605,0.0,0.04640032351017,1.0,0.95359969139099,5.83561897277832
-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%29,1.75336956977844,-0.327644616365433,34.9698524475098,1.15106785297394,1.02386450767517,2.24000000953674,237.020994186401,2.23981165885925,1.37711954116821,0.612984657287598,3.31156182289124,32.3344345092773,53.02,20.9000301361084,-0.00148902332875878,-0.165257200598717,0.0496852286159992,7.03056669235229,8.87986373901367,0.600024223327637,1.49660003185272,133.63981628418,0.0,0.0,50.189998626709,0.5,0.29206794500351,1.0,0.70793205499649,2.50419282913208
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,2.40399289131165,-0.312516391277313,34.9710578918457,1.7229015827179,2.77381730079651,3.49519896507263,313.48499584198,9.41078281402588,2.73961186408997,0.954301357269287,2.48565912246704,53.2398338317871,69.59,36.0421905517578,0.310848027467728,-0.241101905703545,0.0264722239226103,3.30192732810974,12.3475112915039,1.4627867937088,3.06769990921021,32.5844345092773,1.0,1.5,69.5899963378906,0.0,0.0679757595062256,0.0,0.932024240493774,5.08245897293091
-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%2C1-3H3,3.18651390075684,-0.24310927093029,34.969856262207,2.41595697402954,2.97250461578369,4.79500532150269,334.159996032715,12.6921186447144,3.92145895957947,1.37274444103241,3.98712563514709,50.4519729614258,74.3,37.1067924499512,0.250029951334,0.0220525972545147,0.0227053333073854,0.333333343267441,13.2579307556152,2.69251680374146,3.56259989738464,2.47773480415344,0.0,0.0,74.3000030517578,0.5,0.00443796906620264,2.0,0.995562016963959,4.49834871292114
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,1.26120591163635,-0.207649797201157,12.1501417160034,0.829344630241394,0.38490018248558,2.25,144.131996154785,5.83512353897095,0.5,0.320750147104263,2.21360206604004,12.0,0.0,13.0,0.0,0.0,0.0351202450692654,1.0,6.77350282669067,0.16666667163372,2.41560006141663,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.88091146945953
-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,3.12286019325256,-0.218712121248245,34.9720077514648,2.29146075248718,2.61526226997375,3.19113564491272,350.008993148804,8.77818393707275,3.14166283607483,1.36948323249817,2.27734732627869,57.5277061462402,42.52,36.2593193054199,-0.0105730900540948,-0.0523757971823215,0.0300766099244356,4.86291837692261,12.6832818984985,1.2711638212204,2.96280002593994,85.859977722168,0.0,0.0,42.5200004577637,0.5,0.133498951792717,2.0,0.866501033306122,4.74743032455444
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.309359222650528,-0.319627285003662,14.1031160354614,0.0441941730678082,0.0754441767930984,0.979591846466064,80.0499992370605,0.782163381576538,0.0662912577390671,0.0,1.19247436523438,7.43995237350464,68.32,7.19091415405273,0.0580769814550877,-0.0119623141363263,0.09063059091568,0.0,3.20710682868958,0.0625,-0.884400010108948,85.9421920776367,0.0,0.0,59.939998626709,0.0,0.269797414541245,0.0,0.730202555656433,0.566941738128662
-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%2C1-4H3,2.85160541534424,-0.317828595638275,15.9969310760498,1.75979053974152,1.55912888050079,5.25,302.223992347717,5.58187866210938,2.27691268920898,0.862528026103973,4.99895095825195,26.6833953857422,46.61,26.8269233703613,0.0442177765071392,0.105088397860527,0.0355251990258694,7.93769073486328,14.5752172470093,0.768739402294159,2.36260008811951,57.9048461914062,0.0,0.0,46.6100006103516,0.200000002980232,0.0929994583129883,2.0,0.907000541687012,4.0768575668335
-InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,3.3371479511261,-0.261359572410583,31.9720726013184,2.27676701545715,1.69068372249603,4.48753452301025,282.26299571991,6.57358312606812,3.02158188819885,1.34954237937927,3.2822163105011,28.9821853637695,61.21,27.0011444091797,0.348924964666367,-0.321390956640244,0.0340720862150192,2.38110160827637,14.1458425521851,1.81046080589294,2.56389999389648,37.8487319946289,0.0,0.0,,0.0,0.0596974901854992,1.0,0.94030249118805,3.91461849212646
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,1.50707244873047,-0.319395214319229,34.9688529968262,0.703836143016815,1.36288523674011,5.26748991012573,280.538994789124,1.01143252849579,1.47910904884338,0.260260671377182,2.35819816589355,35.5955009460449,74.88,30.5196666717529,0.554194211959839,-0.275440156459808,0.0429828725755215,2.38110160827637,12.2077178955078,0.583911240100861,1.00569999217987,153.780212402344,1.0,1.5,74.879997253418,0.16666667163372,0.259152859449387,2.0,0.740847170352936,3.01976370811462
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.908044517040253,-0.275286048650742,16.0169982910156,0.545857548713684,0.642356038093567,2.72108840942383,176.086996078491,0.301181435585022,0.643627762794495,0.23871710896492,2.3988471031189,16.8178520202637,91.64,15.5462341308594,-0.00726375402882695,-0.00685753207653761,0.0192850716412067,1.65096366405487,6.75947093963623,0.357958495616913,0.548799991607666,0.0,,0.0,68.2799987792969,1.44224953651428,0.0,,1.0,1.60023438930511
-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%2C2H3,2.11012005805969,-0.349143147468567,34.9698524475098,1.15123641490936,1.50785207748413,2.65927982330322,277.041993141174,5.51592206954956,2.03949403762817,0.687051653862,1.92437660694122,36.1089019775391,46.61,24.7303981781006,0.205278247594833,-0.179456248879433,0.0273481886833906,3.78929138183594,10.9562530517578,1.01448941230774,2.34859991073608,94.4335021972656,0.0,0.0,,0.25,0.178398668766022,2.0,0.821601331233978,3.0411159992218
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,1.05902874469757,-0.346024066209793,15.9992876052856,0.636608183383942,0.529799103736877,2.99432897567749,184.105995178223,1.07039713859558,0.661310255527496,0.255171269178391,3.70887160301208,17.0978755950928,52.6,15.9925518035889,0.231138527393341,-0.0625985562801361,0.0363355875015259,3.96540641784668,7.9423942565918,0.227670907974243,1.03460001945496,91.808853149414,0.0,0.200000002980232,52.5999984741211,0.200000002980232,0.203712642192841,2.0,0.796287357807159,1.73768270015717
-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%2C1-4H3,3.65830731391907,-0.298735082149506,15.9979362487793,2.60080742835999,2.71335363388062,3.48559665679932,306.211992263794,0.953161716461182,3.20906567573547,1.26147377490997,3.64738488197327,27.4578647613525,63.68,28.1590156555176,0.391086637973785,-0.524561107158661,0.0285178516060114,8.0873851776123,14.8477916717529,1.77415037155151,0.97630000114441,102.127822875977,0.0,0.0,,0.57235711812973,0.158167704939842,3.0,0.841832280158997,5.32120132446289
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,1.61302578449249,-0.312769204378128,15.9979305267334,0.969862282276154,0.505391359329224,6.54934597015381,256.171993255615,0.0384944416582584,0.659422278404236,0.51934140920639,6.93076992034912,23.0978755950928,52.6,21.9925518035889,0.193818584084511,-0.032525472342968,0.0306770578026772,3.96540641784668,12.1850347518921,0.227670907974243,-0.196199998259544,78.7878570556641,,0.200000002980232,52.5999984741211,0.200000002980232,0.116809248924255,,0.883190751075745,2.82898664474487
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.837939083576202,-0.209916934370995,12.1500968933105,0.478822350502014,0.636894524097443,2.0,108.098997116089,3.17089247703552,0.51089733839035,0.165337100625038,1.4293966293335,9.0,0.0,9.0,-0.000321628234814852,-7.63912903494202e-05,0.0305588394403458,1.0,5.96410179138184,0.38490018248558,1.78069996833801,0.0,,0.0,0.0,0.0,0.0,,1.0,1.46623921394348
-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%2C1-2H3,8.16128063201904,-0.349189281463623,34.9688529968262,5.38505029678345,4.62140369415283,4.15879011154175,376.71799659729,10.2784357070923,8.11710739135742,3.0725269317627,4.57036161422729,52.0765380859375,123.04,46.0888442993164,0.348392695188522,-0.323000848293304,0.0345209501683712,5.67623996734619,16.0133018493652,2.71467137336731,3.20600008964539,87.4682998657227,1.0,0.5,,0.25,0.127619847655296,2.0,0.872380137443542,9.11801624298096
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.72171533107758,-0.356198877096176,34.9729766845703,0.860857665538788,2.30384564399719,1.5625,265.329993247986,7.20278263092041,2.87501883506775,0.383553832769394,2.64124965667725,51.3382377624512,20.23,22.0907783508301,-0.111216224730015,-0.0553342513740063,0.0293107107281685,9.1254653930664,9.11668109893799,0.764585077762604,2.68379998207092,57.0122413635254,,0.0,20.2299995422363,0.0,0.149460092186928,,0.850539922714233,3.44343066215515
-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%2C1H3,3.18412828445435,-0.266990154981613,34.9688529968262,2.14270162582397,0.696404218673706,8.04432106018066,355.740993499756,1.20450627803802,0.91174066066742,1.32538497447968,4.2497730255127,41.1094207763672,77.38,32.9799423217773,0.0709676966071129,-0.0253239423036575,0.0300332959741354,4.30178546905518,15.9834108352661,0.446607679128647,1.0974999666214,34.3226852416992,0.0,0.0,,0.0,0.046580333262682,1.0,0.95341968536377,4.68397998809814
-InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,2.33170771598816,-0.332817196846008,15.9959239959717,1.35410368442535,1.15595817565918,4.02337455749512,250.191993713379,1.72055685520172,1.55945336818695,0.606803238391876,3.06940412521362,21.9089260101318,29.54,22.4948310852051,-0.0768917500972748,0.173260554671288,0.0300745666027069,4.50879764556885,12.2967262268066,0.496786832809448,1.31169998645782,31.5481510162354,0.0,0.0,29.5400009155273,0.0,0.0545331835746765,1.0,0.945466816425323,3.47625875473022
-InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,3.0910267829895,-0.378121942281723,34.9688529968262,2.1231734752655,1.4532151222229,5.75778532028198,365.686990737915,1.46434199810028,1.782719373703,1.13411295413971,4.85926198959351,38.1706161499023,48.0,33.7749366760254,-0.0707837417721748,0.278423577547073,0.0412651039659977,6.64349460601807,16.1613292694092,0.710176825523376,1.21010005474091,86.8891677856445,0.0,0.434126824140549,,0.0,0.118495516479015,1.0,0.881504476070404,4.69231748580933
-InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,2.44951915740967,-0.382300406694412,34.9693794250488,1.62706816196442,1.34450352191925,4.23140478134155,261.622993469238,1.91185927391052,2.09784436225891,0.77486264705658,3.32120227813721,28.6216793060303,29.54,22.446569442749,-0.0808344781398773,0.173467963933945,0.0287584885954857,4.88359355926514,12.8283252716064,0.613974988460541,1.38269996643066,43.117000579834,0.0,0.0,29.5400009155273,0.0,0.0751265808939934,1.0,0.924873411655426,3.4034059047699
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,1.05312252044678,-0.287688881158829,78.91943359375,0.728197395801544,5.41833448410034,4.15224933624268,373.727994918823,8.26735019683838,3.47051763534546,0.27329483628273,3.19965934753418,123.689979553223,54.57,37.9461097717285,0.540416538715363,-0.281187504529953,0.024894542992115,0.0,11.5772085189819,3.33353495597839,2.87529993057251,77.3136215209961,1.0,1.5,54.5699996948242,0.0,0.163984954357147,1.0,0.836015045642853,4.15257549285889
-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%2C1-2H3,3.31092739105225,-0.307072520256042,34.969856262207,2.31452298164368,2.49684023857117,5.82579278945923,416.149989128113,11.2004013061523,2.70376133918762,1.10724103450775,3.94341039657593,48.6109466552734,59.32,37.3119049072266,-0.061634935438633,0.16561795771122,0.0255744997411966,9.42908191680908,17.2459125518799,1.84618031978607,3.34669995307922,161.841247558594,0.0,0.200000002980232,59.3199996948242,0.0,0.222801670432091,1.0,0.777198314666748,5.13575649261475
-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%29,2.39520812034607,-0.335412532091141,34.969856262207,1.28845059871674,1.27205157279968,4.05000019073486,317.066992759705,1.24970042705536,1.86974239349365,0.822535634040833,2.73152327537537,39.8288803100586,73.21,28.2292327880859,0.399855703115463,-0.441376090049744,0.0355296544730663,6.05824279785156,12.8896455764771,0.995753526687622,1.11790001392365,140.392181396484,0.0,0.0,,0.696238338947296,0.234594851732254,2.0,0.765405118465424,3.12200856208801
-InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,3.38412761688232,-0.309417396783829,31.9720726013184,1.54264938831329,1.90711963176727,5.47919130325317,283.183997154236,4.06869220733643,2.66581845283508,0.986797273159027,6.26511764526367,33.8215484619141,95.37,33.8517189025879,0.413914769887924,-0.362432897090912,0.0301741566509008,2.94168281555176,13.7544717788696,1.44108521938324,2.0171000957489,42.2350158691406,1.0,1.5,95.370002746582,0.0,0.066736564040184,0.0,0.933263421058655,4.55974721908569
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,5.65989065170288,-0.34125080704689,31.9730739593506,3.38220000267029,5.49251508712769,3.96000003814697,231.217000007629,4.59888029098511,7.34266519546509,1.82041966915131,4.27442836761475,32.6803894042969,76.43,31.7858638763428,0.0125428251922131,-0.0109102427959442,0.0263238102197647,0.0,11.0003433227539,3.39741611480713,2.14450001716614,8.34430694580078,1.0,0.0,76.4300003051758,0.0,0.0168287996202707,0.0,0.983171224594116,8.20757389068604
-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%29,2.21097350120544,-0.366386115550995,31.9720726013184,1.46519470214844,0.94354808330536,3.49519896507263,222.203996658325,0.153507232666016,1.20997631549835,0.568450570106506,,24.036678314209,67.12,21.6682167053223,-0.0672471523284912,0.0325915552675724,,3.14734530448914,9.82838535308838,0.379690766334534,0.391799986362457,,0.0,0.0,,0.0,,0.0,,3.29184412956238
-InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,3.94646501541138,-0.35058930516243,18.9984073638916,2.84948754310608,2.15444278717041,3.80580282211304,337.224991798401,0.360480159521103,2.86790466308594,1.86750531196594,3.64976978302002,30.9054145812988,69.81,32.0737266540527,-0.129058614373207,-0.146106049418449,0.0359933637082577,10.7566661834717,14.9495706558228,0.95981878042221,-0.600399971008301,160.997680664062,0.0,0.0,,0.94494080543518,0.244052171707153,2.0,0.755947828292847,5.49305438995361
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,3.16491675376892,-0.276660978794098,14.0040864944458,2.56391787528992,1.10406935214996,1.64828300476074,172.14599609375,0.987638413906097,1.87841093540192,1.51187324523926,2.68491578102112,14.7199764251709,6.48,16.9971122741699,-0.0609587766230106,0.0812335163354874,0.0325787626206875,1.0,8.96549510955811,0.381720691919327,-0.993799984455109,6.33227252960205,0.0,0.0,,0.0,0.0150877712294459,0.0,0.98491221666336,3.91961240768433
-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%2C1-2H3,2.61257028579712,-0.371004849672318,78.9193344116211,1.94318199157715,1.93664383888245,4.30839014053345,411.991991996765,6.43586158752441,2.17081260681152,1.28193199634552,5.2185173034668,110.83959197998,46.53,35.6337203979492,-0.100788466632366,0.129028648138046,0.0312587954103947,3.91424512863159,15.3877849578857,1.32889437675476,2.53690004348755,62.5180549621582,0.0,0.0,46.5299987792969,0.333333343267441,0.104153119027615,1.0,0.895846903324127,4.21947526931763
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.75281822681427,-0.319486886262894,30.973762512207,0.340150713920593,0.552688717842102,5.48096895217896,211.044996261597,0.221746817231178,0.579788684844971,0.0879847630858421,3.15089654922485,24.2972278594971,80.87,24.7335586547852,0.666885256767273,-0.412969946861267,0.0418975688517094,0.5,8.69799613952637,0.348629206418991,0.470899999141693,115.028663635254,1.0,1.85314404964447,80.870002746582,0.16666667163372,0.236358627676964,2.0,0.763641357421875,1.57733941078186
-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%29,2.08023023605347,-0.36618372797966,15.995924949646,1.3459450006485,0.109956599771976,19.0588226318359,254.183994293213,11.6110563278198,0.0777510553598404,0.863338470458984,5.19540977478027,22.6289024353027,88.2,20.6610164642334,0.106714904308319,-0.029239559546113,0.0386317558586597,0.0666666701436043,12.8791284561157,0.155502110719681,-3.40750002861023,122.355323791504,0.0,0.0,88.1999969482422,0.0,0.194170534610748,1.0,0.805829465389252,3.191890001297
-InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,3.07025861740112,-0.307410597801208,15.9969291687012,1.94815766811371,2.77576041221619,3.75308632850647,276.205992698669,14.1676959991455,3.13606452941895,0.93906831741333,3.01129055023193,24.3234062194824,43.37,24.3283672332764,0.0566780343651772,-0.150567620992661,0.033118512481451,9.35554885864258,14.025710105896,1.81525766849518,3.76399993896484,73.170051574707,0.0,0.0,43.3699989318848,0.16666667163372,0.103733599185944,2.0,0.896266400814056,4.71444368362427
-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%2C1-2H3,2.00204133987427,-0.332377970218658,19.0012607574463,1.24787724018097,0.878164649009705,8.09951305389404,363.205989837646,0.135497614741325,0.883155941963196,0.628140270709991,3.19711494445801,34.963996887207,57.65,32.4023704528809,0.0494445040822029,0.0263792183250189,0.0404561683535576,3.43569183349609,14.9542226791382,0.572224676609039,0.368099987506866,98.6631698608398,0.0,0.608220219612122,57.6500015258789,0.0,0.122374184429646,1.0,0.877625823020935,3.49682211875916
-InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,2.69532346725464,-0.36176261305809,34.9688529968262,1.61581027507782,1.43145215511322,6.77953815460205,399.706993103027,0.654480993747711,1.94524192810059,0.833499372005463,4.59300136566162,46.9272727966309,148.45,42.0036354064941,0.595542311668396,-0.673881828784943,0.041629571467638,5.50270652770996,15.4249572753906,0.854319393634796,0.809000015258789,148.774444580078,0.0,0.090909093618393,,1.42381393909454,0.197725430130959,3.0,0.802274584770203,3.94491815567017
-InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,2.70116305351257,-0.381221890449524,31.9720726013184,1.64937102794647,1.44807934761047,6.26086950302124,366.249994277954,0.0668739601969719,1.95552241802216,0.816033720970154,4.25367593765259,38.5745086669922,164.57,39.3842658996582,0.756403386592865,-0.682878851890564,0.0430388934910297,5.50270652770996,14.7140941619873,0.838079810142517,-0.258599996566772,136.120178222656,0.0,0.090909093618393,,1.42381393909454,0.190690025687218,3.0,0.809309959411621,3.98130059242249
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,1.58639764785767,-0.328825294971466,14.0040864944458,1.0926661491394,0.559204041957855,2.53439998626709,172.14599609375,0.125245213508606,0.819384932518005,0.547699630260468,3.13477611541748,14.7199764251709,39.67,15.498556137085,-0.0379227101802826,0.033585824072361,0.0461092814803123,2.38110160827637,8.03301525115967,0.227670907974243,0.353899985551834,27.1256885528564,0.0,0.0,38.0499992370605,0.0,0.0586330220103264,0.0,0.941366970539093,2.24942445755005
-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%2C1H3,3.27712106704712,-0.304261177778244,19.0004138946533,2.46219682693481,1.70571434497833,4.41145849227905,315.20899105072,8.43089294433594,2.31763672828674,1.35810506343842,4.48029518127441,29.640588760376,22.0,28.5760021209717,-0.0114829326048493,-0.0509561449289322,0.0299849081784487,6.63197565078735,13.2544221878052,0.905696094036102,2.90359997749329,31.4976234436035,0.0,0.0,,0.0,0.0560145564377308,1.0,0.94398546218872,4.49364709854126
-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%2C1H3,2.08590865135193,,,1.3685896396637,1.14801645278931,5.49702548980713,350.614990234375,1.08201599121094,1.30554282665253,0.679407715797424,4.01931381225586,39.6767501831055,64.28,31.2985782623291,-0.046412356197834,0.0102788805961609,0.0242159310728312,4.7000994682312,13.0192022323608,0.66884708404541,1.04019999504089,13.8122491836548,0.0,0.25,52.5999984741211,0.5,0.0197222158312798,2.0,0.98027777671814,3.21019530296326
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,1.20427596569061,-0.329835563898087,34.9710578918457,0.772702872753143,1.00232315063477,3.59183669090271,252.439993858337,2.58212757110596,0.980071365833282,0.340672612190247,1.85399150848389,39.8216552734375,62.25,21.5159511566162,-0.126059740781784,0.185315892100334,0.0437408275902271,3.87917613983154,8.89706134796143,0.564293265342712,1.60689997673035,147.682418823242,0.0,0.0,,0.5,0.338276088237762,1.0,0.661723911762238,2.13063788414001
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,0.822777032852173,-0.393215447664261,16.0007839202881,0.387654721736908,0.61109459400177,1.85950410366058,168.059995651245,3.09513640403748,0.649395048618317,0.139851212501526,1.58824217319489,16.6468143463135,107.22,14.3246440887451,-0.218943372368813,0.0723711773753166,0.0815325155854225,6.08364343643188,5.96715831756592,0.335568726062775,-1.75929999351501,276.626251220703,0.0,0.0,,2.35033822059631,0.755041122436523,1.0,0.244958862662315,1.4760023355484
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.691772222518921,-0.331026911735535,16.0060253143311,0.355156183242798,0.373803436756134,1.99111115932465,130.081996917725,0.0523036904633045,0.38775846362114,0.104194834828377,2.58277869224548,11.9089260101318,66.15,10.8303689956665,0.0243179220706224,-0.0614637583494186,0.0605681352317333,2.38110160827637,5.24221324920654,0.20114566385746,-0.228699997067451,115.653930664062,0.0,0.0,63.3199996948242,0.5,0.340888977050781,1.0,0.659111022949219,1.19119846820831
-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%2C1H3,2.42873668670654,,,1.75879836082458,1.214390873909,5.25,331.164991378784,1.01949405670166,1.68843078613281,1.10155487060547,3.84404993057251,32.6839714050293,94.88,29.7901458740234,0.0224138014018536,0.0936954021453857,0.029000885784626,4.13085174560547,12.8761119842529,0.792937934398651,1.00969994068146,17.4540023803711,0.0,0.0,71.5199966430664,1.44224953651428,0.0272861383855343,4.0,0.972713887691498,3.48698663711548
-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%29,1.11214649677277,-0.329860895872116,34.970157623291,0.595783889293671,1.02563977241516,3.22560000419617,249.991993904114,0.0960380136966705,1.10239863395691,0.308638602495193,1.75999104976654,34.9709358215332,88.27,21.312183380127,-0.140970304608345,0.109528243541718,0.0494097322225571,6.53404712677002,8.64113235473633,0.508093118667603,0.309899985790253,147.238662719727,0.0,0.0,,0.5,0.32536393404007,1.0,0.67463606595993,2.09870171546936
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.588768482208252,-0.302465289831161,34.9688529968262,0.440440118312836,0.329329013824463,1.79999995231628,121.525997161865,0.33108514547348,0.259733587503433,0.095069095492363,1.85316288471222,16.0727424621582,26.02,10.1179227828979,-0.00201437715440989,-0.0010634494246915,0.0468066595494747,0.333333343267441,5.0206446647644,0.285207271575928,0.575399994850159,21.2941074371338,,0.0,26.0200004577637,0.0,0.0608033835887909,,0.939196586608887,1.12198138237
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,-0.104324869811535,126.907501220703,0.0,16.2994041442871,3.0,531.637996673584,11.2600517272949,0.0,0.0,1.43323695659637,448.554656982422,0.0,43.2636795043945,-0.00715739000588655,0.00477159349247813,0.00103441555984318,1.0,11.1418514251709,3.21428561210632,3.35560011863708,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.42857122421265
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,1.56783843040466,-0.349864095449448,15.9969234466553,0.912188827991486,1.10687875747681,2.24000000953674,192.128994941711,1.72344386577606,1.29663181304932,0.44832056760788,1.66239440441132,17.3234062194824,38.83,17.6604595184326,-0.0797488838434219,0.128975421190262,0.0314394719898701,1.65096366405487,8.89595317840576,0.613547742366791,1.3128000497818,68.5417785644531,0.0,0.333333343267441,,0.0,0.14320033788681,1.0,0.85679966211319,2.53556561470032
-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%2C1-3H3,5.48943710327148,,,4.17581415176392,4.17410087585449,3.37035131454468,420.247989654541,11.5294198989868,6.37066555023193,2.8578634262085,2.94338393211365,38.9157295227051,182.82,38.321475982666,-0.084120087325573,-0.253435164690018,0.0621454194188118,25.2554893493652,17.6565856933594,1.87493407726288,-3.39549994468689,289.65576171875,0.0,0.0,181.619995117188,5.04098844528198,0.416910529136658,3.0,0.583089470863342,7.00558853149414
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,0.370425850152969,-0.342293620109558,30.9745693206787,0.0,0.079056940972805,5.33333349227905,102.992999076843,0.0602702498435974,0.079056940972805,0.0,,13.9738206863403,80.67,12.6378469467163,0.191814437508583,-0.0394734553992748,,0.0,4.47081708908081,0.111803397536278,0.24549999833107,,0.0,0.0,70.0,0.5,,1.0,,0.803438544273376
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,1.6610734462738,-0.267496883869171,31.9720706939697,1.05626559257507,0.577858865261078,5.32544374465942,170.171998023987,0.141902893781662,0.871702790260315,0.499101728200912,4.47089576721191,19.2622108459473,45.61,15.1702184677124,0.14406281709671,-0.0693128257989883,0.0245602037757635,0.0,9.11574077606201,0.223606795072556,0.376700013875961,27.1913509368896,0.0,0.0,45.6100006103516,0.0,0.0579503290355206,1.0,0.94204968214035,2.30688452720642
-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%2C1-4H3,2.42342233657837,,,1.3601850271225,1.78220582008362,4.9886622428894,319.153991699219,1.2600063085556,2.66484522819519,0.729861319065094,2.5638382434845,31.6839733123779,94.88,27.7901458740234,0.00787213258445263,0.0899641513824463,0.0156639758497477,6.35979080200195,12.9179286956787,1.06794381141663,1.12249994277954,0.188691914081573,0.0,0.0,71.5199966430664,1.44224953651428,0.000362628896255046,4.0,0.999637365341187,3.16128253936768
-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,2.88878059387207,-0.144389227032661,34.9729804992676,1.95020616054535,2.37673115730286,3.98615908622742,345.418991088867,23.1062870025635,3.64608716964722,1.02205514907837,2.25025057792664,57.5637664794922,0.0,29.7586860656738,-0.0154476864263415,0.012772997841239,0.0244131200015545,3.34162521362305,13.3656196594238,2.48497605323792,4.80690002441406,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.8926100730896
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,2.48804807662964,-0.273743838071823,31.9748306274414,1.39613258838654,1.65964698791504,2.20415234565735,228.187996864319,0.574715614318848,2.54656839370728,0.823575437068939,1.99728953838348,25.1711368560791,74.86,27.1703758239746,0.276938706636429,-0.261385858058929,0.0321428962051868,3.14734530448914,9.42581939697266,0.855325043201447,-0.758099973201752,34.2052917480469,0.0,0.0,,0.94494080543518,0.0813449993729591,3.0,0.918654978275299,3.21429538726807
-InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,3.09532594680786,-0.311301827430725,15.9969320297241,2.11736416816711,2.22246408462524,5.51770114898682,324.249991416931,13.5335693359375,2.40153884887695,0.959482610225677,4.7995433807373,28.3234062194824,35.53,29.6604595184326,0.0654188469052315,-0.0492792539298534,0.0297061260789633,5.31624794006348,15.8600549697876,1.68096351623535,3.67880010604858,64.356071472168,0.0,0.200000002980232,35.5299987792969,0.0,0.0833885744214058,1.0,0.916611433029175,4.76929140090942
-InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,1.29321253299713,-0.32576185464859,15.995922088623,0.795491576194763,0.483388423919678,2.53439998626709,182.11799621582,0.992016017436981,0.637202382087708,0.39181986451149,1.34998190402985,16.6289024353027,70.5,16.99338722229,0.360863924026489,-0.295625060796738,0.0545856356620789,2.67269611358643,7.6894268989563,0.249712124466896,0.995999991893768,83.9098052978516,0.0,0.0,,0.0,0.198564171791077,0.0,0.801435828208923,1.9336199760437
-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%29,2.6632125377655,-0.352498441934586,34.9693794250488,1.45293772220612,1.56691825389862,5.5,345.682994842529,0.0867302492260933,2.12365484237671,0.72405070066452,3.34950041770935,41.7383232116699,138.27,37.339729309082,0.618896842002869,-0.718420326709747,0.0427879057824612,4.09288930892944,13.5314903259277,0.887907803058624,0.29449999332428,91.6768035888672,0.0,0.0,,0.94494080543518,0.149336472153664,2.0,0.850663542747498,3.91054916381836
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,0.875606000423431,-0.360452473163605,15.996922492981,0.562857329845428,0.327908039093018,3.70370364189148,168.106995582581,0.107912249863148,0.329024136066437,0.239338234066963,1.61715412139893,15.3234071731567,46.53,14.3283681869507,0.0776524692773819,-0.00718582887202501,0.0379913561046124,1.31037068367004,7.48732471466064,0.199535593390465,0.328500002622604,117.917961120605,0.0,0.0,46.5299987792969,0.16666667163372,0.286261171102524,1.0,0.713738799095154,1.54028749465942
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,-0.168993905186653,34.9710578918457,0.0,0.0,,137.36799621582,10.8754844665527,0.0,0.0,0.827635288238525,29.6403045654297,0.0,10.4369974136353,0.0624099485576153,0.0,0.0851539671421051,0.0,4.27964496612549,1.4578629732132,3.29780006408691,75.0364837646484,0.0,0.0,0.0,0.0,0.204216197133064,0.0,0.795783817768097,0.0
-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%29,0.967251718044281,-0.335421353578568,19.0012550354004,0.630167424678802,0.73736035823822,4.42361116409302,221.116993904114,3.95691657066345,0.559092283248901,0.270296722650528,2.13113403320312,22.0005779266357,35.83,18.9083728790283,0.24727563560009,-0.0835680961608887,0.0367726869881153,1.19055080413818,8.7849349975586,0.560337424278259,1.98919999599457,65.5321884155273,0.0,0.0,35.8300018310547,0.0,0.150471210479736,0.0,0.849528789520264,1.80258059501648
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,3.89250564575195,-0.310874938964844,31.9730739593506,2.96262621879578,1.8405876159668,6.12244892120361,223.194000244141,0.846768021583557,2.75828766822815,1.43813097476959,2.64728283882141,32.4548568725586,86.71,32.3120613098145,0.2088283598423,-0.118126168847084,0.0234071705490351,0.0,10.4726762771606,1.09599328041077,0.920199990272522,39.4179306030273,1.0,0.0,86.7099990844727,0.0,0.0773926302790642,1.0,0.922607362270355,5.16705656051636
-InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,2.42321848869324,-0.314658999443054,18.9994087219238,1.42742276191711,1.15677285194397,2.40000009536743,242.139993667603,1.51905620098114,1.69709599018097,0.812174081802368,2.83655643463135,23.2730026245117,58.04,22.9904937744141,0.274719446897507,-0.10408503562212,0.0542008429765701,5.67623996734619,9.32060432434082,0.55030745267868,1.23249995708466,130.115341186523,0.0,0.5,,0.0,0.228173464536667,0.0,0.771826505661011,3.23851728439331
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,1.02398812770844,-0.348336189985275,31.9726791381836,0.354670852422714,1.01645171642303,3.70247936248779,173.08899974823,0.0074304398149252,1.08075726032257,0.0,3.50116086006165,24.4615612030029,94.0,24.2630100250244,0.349547892808914,-0.282145082950592,0.0414673537015915,0.0,7.10682487487793,0.587174296379089,-0.0861999988555908,112.798965454102,1.0,0.0,94.0,0.25,0.244554981589317,1.0,0.755445003509521,2.13226652145386
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,2.01516962051392,-0.35851177573204,34.9688529968262,1.30798602104187,1.24337410926819,5.25,354.602990150452,0.972590446472168,1.37565720081329,0.613401293754578,2.54306387901306,40.4512176513672,95.18,31.2985782623291,0.0776693597435951,0.0330509319901466,0.0415101982653141,6.48384094238281,12.2593088150024,0.727733850479126,-0.986199975013733,151.874984741211,0.0,0.0,80.6699981689453,1.62865054607391,0.224422037601471,3.0,0.775577962398529,3.17750811576843
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,1.42868208885193,-0.325481712818146,15.995922088623,0.969816863536835,0.570337891578674,2.76543211936951,190.136995315552,3.01439046859741,0.765579283237457,0.464180260896683,2.96409726142883,16.9089260101318,41.82,17.3286457061768,0.199997544288635,-0.0879223123192787,0.0428197979927063,3.14734530448914,8.3441276550293,0.255252510309219,1.73619997501373,85.4902267456055,,0.0,41.8199996948242,0.0,0.189323753118515,0.0,0.810676217079163,2.14216327667236
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.560145676136017,-0.199085682630539,34.9688529968262,0.31843826174736,0.218217894434929,1.5,107.518997192383,3.14033842086792,0.188982233405113,0.0727392956614494,2.0351574420929,14.7127532958984,0.0,8.95173740386963,-0.0041178073734045,-0.000310150673612952,0.0308095030486584,0.0,4.5206446647644,0.188982233405113,1.77209997177124,0.0,,0.0,0.0,0.0,0.0,,1.0,0.985086858272552
-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%29,8.7630443572998,-0.392544031143188,15.9969329833984,7.03657674789429,6.48212814331055,3.33615493774414,336.260991096497,0.762129008769989,11.4271841049194,5.27171230316162,4.0574803352356,29.3234062194824,60.36,30.9962768554688,-0.0112868472933769,-0.00525162275880575,0.0362597666680813,7.27739477157593,17.6223011016846,2.44885730743408,0.873000025749207,136.23828125,0.0,0.0,57.5299987792969,0.409913837909698,0.21796053647995,1.0,0.78203946352005,10.211859703064
-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%2C1-2H3,2.99605178833008,-0.356752663850784,34.9688529968262,1.93850481510162,1.32937717437744,5.75778532028198,369.678991317749,1.84660923480988,1.67420542240143,1.08461558818817,3.61605167388916,38.8905944824219,65.82,34.6886711120605,0.0666452944278717,0.138980746269226,0.0398527197539806,3.24218940734863,15.9787864685059,0.675431251525879,1.35889995098114,60.9171180725098,0.0,0.669432938098907,,0.0,0.0824018269777298,1.0,0.917598187923431,4.47845315933228
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,1.21872746944427,-0.37572768330574,34.9710578918457,0.538121998310089,2.17930173873901,2.77777767181396,249.372995376587,1.5331392288208,2.579829454422,0.0,3.0763521194458,43.8865509033203,65.57,26.7360820770264,0.00805314723402262,-0.225631818175316,0.0322292670607567,0.0,8.82214546203613,2.16845107078552,1.23819994926453,71.8451080322266,1.0,0.5,65.5699996948242,0.333333343267441,0.178503036499023,1.0,0.821496963500977,2.31156826019287
-InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,2.01892852783203,-0.335649520158768,15.9969310760498,1.29169356822968,0.781716525554657,4.48753452301025,272.178994178772,0.365541160106659,1.13643515110016,0.744679570198059,3.69942092895508,24.7633590698242,92.23,24.8240356445312,0.566846787929535,-0.520853102207184,0.0490473136305809,4.17979383468628,12.1523876190186,0.34454944729805,0.604600012302399,135.063354492188,0.0,0.0,,0.16666667163372,0.237075746059418,0.0,0.762924253940582,3.08841872215271
-InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,2.28157877922058,,,1.5752956867218,1.13761103153229,5.5,342.595991134644,2.4351601600647,1.60648703575134,0.927684962749481,2.85333824157715,39.3967247009277,94.88,29.7418823242188,-0.0224957801401615,0.163731664419174,0.0177497006952763,3.53277564048767,12.7255487442017,0.588813781738281,1.56050002574921,0.0,0.0,0.0,71.5199966430664,1.44224953651428,0.0,4.0,1.0,3.12361669540405
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.982852399349213,-0.302248537540436,14.0030784606934,0.630813658237457,1.01162731647491,1.75,122.105997085571,2.38980674743652,0.882540822029114,0.205973982810974,2.673748254776,10.3599882125854,26.02,10.1661853790283,-0.00169519090559334,0.000671955232974142,0.0379340387880802,3.30192732810974,6.73205089569092,0.516346037387848,1.54589998722076,18.3194122314453,0.0,0.0,26.0200004577637,0.0,0.0507572144269943,0.0,0.949242770671844,1.88237142562866
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,-0.160444676876068,34.9701538085938,0.0,0.0,,120.912996292114,9.06612110137939,0.0,0.0,0.726766169071198,23.4295959472656,0.0,9.06704521179199,0.0760045647621155,0.0,0.106978215277195,0.0,3.52371573448181,0.647939085960388,3.01099991798401,82.206771850586,0.0,0.0,0.0,0.0,0.23177906870842,0.0,0.768220901489258,0.0
-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,2.80778479576111,-0.375481575727463,34.970157623291,1.93493592739105,1.76092565059662,3.44047069549561,319.1059923172,0.790854513645172,2.47250819206238,1.02913534641266,4.58627080917358,38.9199523925781,46.01,28.9003086090088,0.104362353682518,-0.178412735462189,0.0417941547930241,3.5395290851593,12.960280418396,0.821686208248138,0.889299988746643,83.0167083740234,0.0,0.0,,0.0,0.140459015965462,0.0,0.8595409989357,4.08555698394775
-InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,1.79151511192322,-0.352608799934387,34.9688529968262,1.13378620147705,1.69994032382965,2.6514048576355,225.589994430542,2.97562503814697,1.79290997982025,0.570277631282806,1.89711546897888,25.6216793060303,29.54,20.5017585754395,-0.0664209350943565,-0.0134287076070905,0.0287672020494938,1.31037068367004,10.1212186813354,1.33302557468414,1.72500002384186,37.1898956298828,0.0,0.0,,0.0,0.0819512009620667,1.0,0.918048799037933,3.02722191810608
-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%29,4.78015518188477,-0.35058867931366,18.9984073638916,3.37702131271362,2.77030611038208,2.9512140750885,337.224991798401,1.5946638584137,3.90453624725342,2.20120310783386,3.56307935714722,30.9054145812988,69.81,33.0737266540527,-0.124323338270187,-0.154291987419128,0.0376818627119064,13.5745048522949,14.6900577545166,1.22196161746979,-1.26279997825623,165.345108032227,0.0,0.0,,0.94494080543518,0.265628725290298,2.0,0.734371244907379,6.15674209594727
-InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,2.5759642124176,-0.228770405054092,14.0040912628174,1.72290027141571,1.39080572128296,2.88000011444092,232.200994491577,6.84973573684692,1.92098355293274,0.924260079860687,3.07403540611267,19.7199764251709,6.48,22.0247287750244,-0.0586581453680992,0.0335275791585445,0.0400941856205463,2.94168281555176,11.3226308822632,0.534113764762878,2.61719989776611,2.44455170631409,0.0,0.0,,0.0,0.0046636899933219,0.0,0.995336294174194,3.7508020401001
-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%2C1H3,1.00013327598572,-0.358670502901077,15.998927116394,0.605089843273163,0.530334234237671,3.5,200.104994773865,0.636325299739838,0.55855268239975,0.284876465797424,1.96751534938812,18.8723449707031,86.99,16.9925518035889,0.0160555709153414,0.0289557874202728,0.0474766492843628,5.08567523956299,8.22705173492432,0.310001134872437,-0.797699987888336,197.705490112305,0.0,0.0,86.9899978637695,1.43247032165527,0.377588272094727,1.0,0.622411727905273,1.74266445636749
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,1.84313929080963,,,1.06243455410004,1.95733618736267,4.07679986953735,253.130997657776,0.918530583381653,1.89544641971588,0.536446928977966,2.69159626960754,32.0105018615723,115.41,31.4600963592529,0.346277505159378,-0.249108284711838,0.0354823060333729,0.333333343267441,10.3642416000366,1.09271574020386,0.958400011062622,32.1917762756348,1.0,1.5,103.730003356934,0.5,0.0634637251496315,2.0,0.936536252498627,4.15885210037231
-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%2C1-2H3,1.97649586200714,-0.33238160610199,34.9688529968262,1.22076666355133,1.1477210521698,6.28231477737427,362.62598991394,5.23906326293945,1.19445610046387,0.569334506988525,2.37599158287048,40.6767501831055,57.65,32.3541069030762,0.020424934104085,0.105499461293221,0.0483569167554379,5.04042720794678,13.8894453048706,0.728827059268951,2.28889989852905,114.174057006836,0.0,0.608220219612122,,0.0,0.151617348194122,1.0,0.848382651805878,3.28975582122803
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,2.35550689697266,-0.316024452447891,34.9720077514648,1.4594361782074,2.17047929763794,2.96296286582947,325.917991638184,6.29708814620972,3.04640102386475,0.593032777309418,1.60435700416565,51.9488906860352,52.6,27.7995014190674,0.249956741929054,-0.36782830953598,0.0317510515451431,14.2036352157593,12.1685667037964,0.775280058383942,2.50939989089966,127.794662475586,0.0,0.142857149243355,52.5999984741211,0.142857149243355,0.2152950912714,2.0,0.78470492362976,3.74773645401001
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.832553684711456,-0.38659006357193,15.9959192276001,0.497930467128754,0.466365814208984,2.5,142.09299659729,0.365178495645523,0.444766581058502,0.210006877779961,1.32825148105621,12.9089260101318,68.1,11.8303689956665,-0.0663744285702705,0.0383387245237827,0.0683491080999374,1.31037068367004,6.06563568115234,0.262047737836838,-0.604300022125244,117.549308776855,0.0,0.0,66.4800033569336,0.16666667163372,0.321605503559113,0.0,0.678394496440887,1.50112199783325
-InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,1.72765398025513,-0.391415148973465,15.9977884292603,1.16826987266541,0.569417059421539,3.26326751708984,212.162994384766,2.66799545288086,0.771231472492218,0.582435548305511,4.52568101882935,18.5489387512207,21.76,20.3283672332764,-0.0858616009354591,0.0801350101828575,0.0423591323196888,2.70160007476807,9.50421237945557,0.332278817892075,1.63339996337891,44.9396476745605,0.0,0.333333343267441,,0.0,0.0898493602871895,0.0,0.910150647163391,2.63228487968445
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.74143785238266,-0.322605133056641,15.9959201812744,0.479971617460251,0.607304692268372,2.21453285217285,144.088996887207,0.023870250210166,0.487679213285446,0.19537553191185,2.28950643539429,13.2689142227173,71.84,12.439302444458,-0.00794222764670849,-0.027372021228075,0.0353012941777706,1.65096366405487,6.07311105728149,0.33947429060936,-0.154499992728233,18.4961261749268,0.0,0.0,60.1599998474121,0.5,0.0501542687416077,2.0,0.949845731258392,1.47363948822021
-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%2C1-2H3,6.14553833007812,-0.322591662406921,34.9688529968262,3.69557547569275,4.10390710830688,4.26035499572754,352.695997238159,8.20249557495117,5.87103366851807,2.51648759841919,2.95150971412659,50.0765380859375,120.8,44.4209365844727,0.441799938678741,-0.365675359964371,0.0319468416273594,2.80396580696106,14.8586015701294,2.61967253684998,2.86400008201599,98.2484130859375,1.0,0.721124768257141,,0.0,0.155631497502327,1.0,0.844368517398834,8.13221454620361
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,0.715364038944244,-0.360448181629181,15.9969205856323,0.431162893772125,0.340111911296844,2.5,144.08499622345,0.430204808712006,0.332247048616409,0.156356409192085,1.54627788066864,13.3234071731567,46.53,12.3283681869507,0.0962759256362915,-0.022533169016242,0.0509365685284138,1.31037068367004,6.07311105728149,0.199535593390465,0.655900001525879,108.681968688965,0.0,0.0,46.5299987792969,0.16666667163372,0.30868011713028,1.0,0.69131988286972,1.28840231895447
-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%29,4.45813608169556,-0.317920565605164,31.9720726013184,1.91632831096649,2.24464058876038,6.97887992858887,321.208995819092,1.91462564468384,4.13768196105957,1.23023462295532,5.35183143615723,37.2360305786133,98.69,36.5895004272461,0.287029683589935,-0.253193527460098,0.0304223448038101,3.41702961921692,15.370587348938,1.75362348556519,1.38370001316071,29.908239364624,1.0,0.825481832027435,98.6900024414062,0.0,0.0486201122403145,1.0,0.951379895210266,5.10747289657593
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,1.06164133548737,-0.291318774223328,15.9959239959717,0.74420577287674,1.23545789718628,4.0,220.146995544434,0.43877375125885,0.925720572471619,0.418345719575882,4.77540349960327,19.9888896942139,58.56,19.6581287384033,0.569532632827759,-0.482667744159698,0.0332668125629425,4.61053943634033,11.1053504943848,0.811649680137634,0.662400007247925,61.6031074523926,0.0,0.0,,0.0,0.119420275092125,1.0,0.880579710006714,2.28188681602478
-InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,3.95050001144409,-0.410305976867676,16.0008087158203,2.46282744407654,0.792209148406982,13.9171600341797,384.257989883423,36.4622764587402,0.89466255903244,1.52827513217926,6.03654623031616,34.6468124389648,96.22,32.6567344665527,-0.271552234888077,0.193350970745087,0.0357192121446133,4.32963848114014,19.1037082672119,0.434377789497375,-6.03840017318726,162.775131225586,0.0,0.25,,1.18558597564697,0.210703894495964,1.0,0.789296090602875,5.9690318107605
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.65975022315979,-0.293507546186447,15.9959201812744,0.252809941768646,0.681834280490875,1.55017304420471,134.073997497559,0.0070728100836277,0.65086829662323,0.0864295363426208,2.27206873893738,12.6289024353027,63.64,12.1040439605713,-0.0305178519338369,0.0779091194272041,0.0381659530103207,0.5,5.73548746109009,0.306806236505508,0.0841000005602837,21.0533828735352,0.0,0.0,63.6399993896484,0.5,0.0644560009241104,2.0,0.935544013977051,1.38297247886658
-InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,1.92071497440338,-0.364678919315338,78.9183349609375,1.31177186965942,2.21879625320435,2.34319519996643,248.014995574951,0.0901800915598869,2.41852307319641,0.671682357788086,1.61812794208527,59.5270042419434,55.12,21.1477851867676,0.146929457783699,-0.106204174458981,0.0340575613081455,4.94145393371582,10.2831439971924,0.86154294013977,-0.300300002098083,69.6056518554688,0.0,0.0,52.5699996948242,0.25,0.1672632843256,1.0,0.832736730575562,3.85517859458923
-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%2C1-2H3,5.17225170135498,-0.310035556554794,78.92138671875,4.03642845153809,13.1485500335693,5.88000011444092,645.861989021301,27.2818183898926,14.1789312362671,1.77733945846558,2.96802401542664,205.715759277344,59.32,56.4373474121094,-0.0436582155525684,0.150785148143768,0.0235587488859892,8.14021778106689,22.5333557128906,8.88493728637695,5.22319984436035,107.092529296875,0.0,0.200000002980232,59.3199996948242,0.0,0.14912436902523,1.0,0.850875616073608,9.6961727142334
-InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,1.65632140636444,,,1.06995296478271,0.730402410030365,4.0,245.584995269775,0.0295152403414249,0.86939126253128,0.524088442325592,2.77497673034668,28.0616321563721,86.34,22.748140335083,0.141891732811928,-0.153930246829987,0.0419281981885433,0.793700516223907,9.59261512756348,0.463307350873947,-0.171800002455711,47.3889617919922,0.0,0.0,,0.5,0.0901107117533684,2.0,0.909889280796051,2.50796556472778
-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,14.6378126144409,-0.189911141991615,34.9789161682129,13.1021499633789,21.6349868774414,0.473372787237167,510.092987060547,28.6899490356445,46.4662895202637,10.4271688461304,2.10979866981506,105.840286254883,0.0,46.4691123962402,-0.113140396773815,-0.516125321388245,0.0200243052095175,0.0,17.550178527832,5.49936676025391,5.35629987716675,12.7996015548706,0.0,0.0,0.0,0.0,0.0196070689707994,0.0,0.980392932891846,15.9948968887329
-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%2C1-2H3,3.88431334495544,-0.309645444154739,31.9720726013184,1.76038193702698,1.77220225334167,4.76470565795898,297.190997123718,5.56346559524536,2.76216554641724,1.07954955101013,4.78518581390381,35.1815376281738,100.3,36.3778915405273,0.47345107793808,-0.378824293613434,0.0408126190304756,0.333333343267441,13.3237657546997,1.1253889799118,2.35870003700256,28.8371124267578,1.0,1.5,,0.0,0.0490030348300934,0.0,0.950996935367584,5.09321546554565
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,1.89992594718933,-0.257101595401764,34.9720077514648,0.88941341638565,1.95765221118927,2.02040815353394,265.913993835449,6.53518104553223,2.62753510475159,0.434356480836868,2.8955020904541,45.5709915161133,47.58,22.1393203735352,-0.0224696286022663,-0.168950691819191,0.0321134552359581,9.1254653930664,9.4300012588501,0.691946685314178,2.55640006065369,110.652786254883,0.0,0.0,47.5800018310547,0.0,0.238039314746857,0.0,0.761960685253143,3.1923041343689
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,1.41240847110748,-0.324172109365463,31.9720726013184,0.90626209974289,1.29109275341034,6.1875,200.177997589111,4.73889350891113,1.64220476150513,0.160761013627052,3.46963739395142,22.3966674804688,79.48,18.0557765960693,0.0710713490843773,0.0193056203424931,0.0374284572899342,0.333333343267441,10.1817407608032,1.36988174915314,2.17689990997314,84.4637298583984,0.0,0.0,79.4800033569336,0.0,0.17799012362957,0.0,0.822009861469269,2.13768196105957
-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%2C1H3,5.93760204315186,-0.239836856722832,27.9769287109375,4.09958267211914,5.32858180999756,3.92561984062195,300.278993606567,9.83073329925537,7.29906415939331,2.79740881919861,,30.5519638061523,30.71,31.7079105377197,0.00860782526433468,0.000497816887218505,,1.53261888027191,13.078179359436,2.40846300125122,3.13540005683899,,0.0,0.0,,0.0,,0.0,,8.07918643951416
-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%2C1H2,7.46047782897949,-0.16848136484623,34.9759330749512,5.9508228302002,10.2446041107178,0.998959422111511,403.733989715576,17.9996547698975,17.654426574707,4.23353624343872,1.97593402862549,79.7020263671875,0.0,35.613899230957,-0.11138341575861,-0.0686454325914383,0.014607104472816,7.24288654327393,14.5876550674438,2.99182367324829,4.24259996414185,1.13215148448944,0.0,0.0,0.0,0.0,0.00208381307311356,0.0,0.997916162014008,9.79196166992188
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,2.54415130615234,-0.274255514144897,34.9710578918457,1.84061539173126,1.9916273355484,2.48828125,292.5299949646,15.5511922836304,2.9832911491394,0.98825889825821,1.96782827377319,47.1749382019043,62.68,27.6350154876709,0.110318750143051,0.0260087978094816,0.0325892977416515,4.24264049530029,10.6995363235474,3.46349477767944,3.94350004196167,96.8894271850586,0.0,0.0,62.6800003051758,0.25,0.211568489670753,2.0,0.788431525230408,3.29388976097107
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.946114242076874,-0.299189269542694,15.9949159622192,0.632392168045044,0.144337564706802,1.5,88.0649976730347,1.11978721618652,0.153093114495277,0.0721687823534012,1.76580059528351,7.77446889877319,17.07,7.33209180831909,-0.0319590643048286,-0.00359773938544095,0.033381711691618,0.0,4.44378232955933,0.102062076330185,-1.05820000171661,47.8729705810547,0.0,0.0,17.0699996948242,0.0,0.145350441336632,1.0,0.854649543762207,1.4112309217453
-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,2.68179655075073,-0.375482827425003,34.9693794250488,1.79920256137848,1.61544716358185,3.44047069549561,302.650992393494,0.185244157910347,2.35777282714844,0.89597338438034,4.57134389877319,32.7092437744141,46.01,27.5303554534912,0.098351038992405,-0.173962950706482,0.0471509620547295,3.5395290851593,12.2043514251709,0.695698022842407,0.430400013923645,140.499694824219,0.0,0.0,,0.0,0.276459127664566,0.0,0.723540902137756,3.83358073234558
-InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,3.08331823348999,-0.34013107419014,34.9708557128906,1.4424055814743,1.40104818344116,5.5,360.542991638184,0.00808200985193253,2.21787714958191,0.88371878862381,3.72005081176758,48.767162322998,47.36,32.1809692382812,0.164148956537247,-0.0434444472193718,0.0293694324791431,3.51675915718079,14.9575386047363,0.81125545501709,0.0899000018835068,58.5672721862793,0.0,0.0,,0.0,0.0921281576156616,1.0,0.907871842384338,3.99408674240112
-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%2C1-2H3,2.53530478477478,-0.422546237707138,15.9989500045776,1.62496542930603,1.00851500034332,6.99768590927124,386.257990837097,0.757422089576721,1.31220436096191,0.768447875976562,4.6849045753479,34.9523086547852,103.56,35.8197555541992,0.297173351049423,-0.53482460975647,0.0453195422887802,7.73351860046387,16.233736038208,0.481433391571045,0.870299994945526,151.958358764648,0.0,1.0626585483551,103.559997558594,0.0,0.199646309018135,1.0,0.800353705883026,3.87170839309692
-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%2C1-3H3,2.54655718803406,-0.386296063661575,34.969856262207,1.54092633724213,2.17145109176636,4.48753452301025,309.090992927551,4.81846380233765,2.46755790710449,0.964818298816681,3.87464499473572,38.2799415588379,50.94,27.4264812469482,-0.0119691276922822,0.024682080373168,0.0374528355896473,3.87917613983154,13.9631786346436,2.02014660835266,2.19510006904602,55.056884765625,0.0,0.0,,0.0,0.0970461145043373,0.0,0.902953863143921,3.90527963638306
-InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,1.26207494735718,-0.327703267335892,34.9708557128906,0.694724321365356,1.38045263290405,2.08333325386047,238.436994552612,0.096100002527237,1.5317987203598,0.287960469722748,2.48870301246643,38.4071731567383,79.04,20.017951965332,-0.121415629982948,0.113941840827465,0.0493879318237305,8.09800910949707,8.28170585632324,0.58396053314209,0.310000002384186,133.864791870117,0.0,0.0,,0.5,0.318681925535202,1.0,0.68131810426712,2.40994381904602
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,3.24216198921204,-0.27961865067482,34.9710578918457,2.48183035850525,2.3341372013092,2.48828125,292.5299949646,10.4619903564453,3.6075336933136,1.46552443504333,1.89935302734375,47.1749382019043,62.68,27.6350154876709,0.0984530672430992,-0.0228299684822559,0.026368111371994,4.24264049530029,11.1137495040894,3.56898164749146,3.23449993133545,80.4631881713867,0.0,0.0,62.6800003051758,0.25,0.177226677536964,2.0,0.822773337364197,4.03246784210205
-InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,2.97808885574341,-0.361108601093292,15.995924949646,1.95373404026031,3.18396806716919,4.15879011154175,284.228992462158,8.75094699859619,3.48615097999573,1.36320388317108,4.48877429962158,24.5489387512207,40.46,24.6641845703125,-0.00921308621764183,-0.00650922022759914,0.0368167571723461,8.03254318237305,15.0132293701172,1.78978300094604,2.95819997787476,91.1195373535156,0.0,0.0,40.4599990844727,0.100000001490116,0.14349864423275,0.0,0.856501340866089,4.74245452880859
-InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,3.42178750038147,,,2.27375292778015,1.63616645336151,7.15856647491455,470.291989326477,0.471831619739532,2.03839635848999,1.21420633792877,5.48522901535034,43.2212219238281,178.41,43.8993301391602,-0.0739272758364677,-0.0905019268393517,0.034732460975647,14.1615562438965,18.5999393463135,0.811091959476471,-0.686900019645691,83.0858383178711,0.0,0.0,155.050003051758,1.85661208629608,0.0955839529633522,4.0,0.904416024684906,5.14262294769287
-InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,3.06139326095581,-0.383199334144592,34.970157623291,1.8343311548233,1.6217337846756,4.25,297.079993247986,0.0158508103340864,2.57488942146301,1.2023104429245,4.90407609939575,37.2799415588379,50.94,26.4264812469482,-0.0125471195206046,0.0031556102912873,0.0403564758598804,1.65096366405487,13.136905670166,0.931535124778748,0.125900000333786,38.8232688903809,0.0,0.0,,0.0,0.0663170740008354,0.0,0.933682918548584,4.1069598197937
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,1.15395152568817,-0.358396351337433,34.9693794250488,0.84147435426712,1.60304808616638,2.49307489395142,171.561995506287,6.60284423828125,1.46831023693085,0.353064090013504,1.90531659126282,20.4872226715088,20.23,14.2838296890259,-0.045547753572464,0.0203751716762781,0.0291951075196266,1.65096366405487,8.31315803527832,1.56154644489288,2.56960010528564,48.2951164245605,0.0,0.0,20.2299995422363,0.0,0.127109050750732,0.0,0.872890949249268,2.11644005775452
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,1.25680637359619,-0.313052445650101,15.9979267120361,0.739975929260254,0.505391359329224,4.07679986953735,208.127994537354,2.35745310783386,0.676681220531464,0.347360581159592,3.83002877235413,19.0978755950928,52.6,17.9925518035889,0.191436752676964,-0.029384208843112,0.028183825314045,3.96540641784668,9.35660743713379,0.227670907974243,1.53540003299713,86.3693923950195,,0.200000002980232,52.5999984741211,0.200000002980232,0.161509335041046,,0.838490664958954,1.91775572299957
-InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,1.34579718112946,-0.333389431238174,34.9710578918457,0.911625981330872,1.16525530815125,3.59183669090271,250.44399356842,2.15208911895752,1.13314759731293,0.406637728214264,2.01666378974915,39.4616661071777,49.36,21.1835803985596,-0.205116018652916,0.18231463432312,0.0344909615814686,3.87917613983154,9.02719783782959,0.614465534687042,1.46700000762939,132.086318969727,0.0,0.0,46.5299987792969,0.5,0.311931908130646,1.0,0.688068091869354,2.34347581863403
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,1.20267558097839,-0.349392712116241,34.9693794250488,0.0,1.06066012382507,6.0,109.5149974823,0.136530250310898,1.55622899532318,0.0,1.42150628566742,15.0727415084839,0.0,8.6164779663086,-0.0220172274857759,0.0825010687112808,0.0278198234736919,0.0,6.25521373748779,2.20710682868958,-0.369500011205673,2.82743334770203,0.0,0.0,0.0,0.0,0.00757827935740352,0.0,0.992421746253967,1.46155202388763
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.975118100643158,-0.33412167429924,34.9688529968262,0.564120888710022,0.550152063369751,3.70370364189148,191.548995018005,0.681615352630615,0.541674971580505,0.28332856297493,1.6389467716217,23.0361614227295,49.36,16.2801055908203,-0.150664940476418,0.123567394912243,0.0345264449715614,2.40685200691223,7.78435516357422,0.427579373121262,0.825600028038025,101.539909362793,0.0,0.0,46.5299987792969,0.5,0.240548580884933,1.0,0.759451448917389,1.6918066740036
-InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,1.81172013282776,-0.357960015535355,15.9983062744141,1.22671377658844,1.08976674079895,2.83111119270325,206.135994911194,1.71767234802246,1.63325119018555,0.60541707277298,3.17084527015686,18.6833953857422,51.05,18.9928302764893,0.124199606478214,0.0409429334104061,0.0419087782502174,3.14734530448914,9.65008163452148,1.09919619560242,1.31060004234314,102.428276062012,,0.333333343267441,51.0499992370605,0.0,0.224623754620552,,0.775376260280609,2.44751119613647
-InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,2.02678084373474,-0.279361307621002,15.9949188232422,1.42042076587677,1.02157700061798,3.75,222.181994438171,3.38817644119263,1.30304384231567,0.662008166313171,4.81717586517334,19.1344566345215,20.31,19.8306484222412,0.0487277060747147,-0.024456487968564,0.034949254244566,4.24264049530029,10.7063150405884,0.540930271148682,1.84070003032684,29.6100425720215,0.0,0.0,20.3099994659424,0.0,0.0543005056679249,1.0,0.945699512958527,2.95353531837463
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.985878348350525,-0.327222406864166,14.0030784606934,0.564235091209412,0.321975260972977,3.11111116409302,122.105997085571,0.271649450063705,0.439826399087906,0.214650183916092,1.44840562343597,10.3599882125854,27.64,10.1661853790283,-0.0102679599076509,0.0014676081482321,0.0423152893781662,0.5,6.24855852127075,0.353553384542465,0.521200001239777,15.5214309692383,0.0,0.0,26.0200004577637,0.0,0.0438534989953041,0.0,0.956146478652954,1.40050220489502
-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%2C1-8H3,3.73140048980713,-0.315497189760208,15.9959306716919,1.98293280601501,2.71184825897217,13.0375738143921,404.338989257812,49.1232757568359,3.53364133834839,1.41013729572296,7.12116670608521,34.5489387512207,26.3,33.9962768554688,0.116259053349495,-0.0611844472587109,0.0290008224546909,3.01175236701965,21.8660202026367,1.89205646514893,7.00880002975464,75.8932952880859,0.0,0.0,26.2999992370605,0.0,0.0889574885368347,1.0,0.911042511463165,5.81564903259277
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,1.71350407600403,-0.343721181154251,31.9720706939697,0.994844377040863,1.03281950950623,1.33136093616486,178.14799785614,0.153663992881775,1.45228886604309,0.430215120315552,2.83796977996826,20.8111476898193,75.11,22.3943252563477,0.149628207087517,-0.182315424084663,0.0483357645571232,2.38110160827637,6.38743495941162,0.542526960372925,-0.391999989748001,71.5217437744141,0.0,0.0,71.620002746582,0.94494080543518,0.194534838199615,2.0,0.805465161800385,2.35721158981323
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,1.39634561538696,-0.346962630748749,34.9698524475098,0.856650769710541,0.953509449958801,2.26843094825745,214.99099445343,1.4563661813736,1.27276432514191,0.244910433888435,2.91321849822998,30.7489147186279,49.36,18.2318420410156,0.0126771638169885,-0.167819365859032,0.0362736769020557,6.08364343643188,8.18619728088379,0.486501425504684,1.20679998397827,107.777755737305,0.0,0.0,46.5299987792969,0.5,0.257325112819672,1.0,0.742674887180328,2.08938550949097
-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%2C1-2H3,4.63077735900879,-0.297542214393616,31.9725723266602,3.5913724899292,1.58955371379852,4.99671268463135,298.257994651794,0.750475704669952,2.61138033866882,1.98993325233459,2.97118258476257,30.8111476898193,80.7,28.0554981231689,-0.050405390560627,-0.134456500411034,0.0265322737395763,7.13593721389771,14.4681510925293,0.628559231758118,-0.866299986839294,75.6113891601562,0.0,0.0,,0.25,0.127157434821129,2.0,0.87284255027771,5.69771766662598
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.31819424033165,-0.344446092844009,15.9959192276001,0.185819894075394,0.118306443095207,1.79999995231628,108.055997848511,0.00831743981689215,0.088967464864254,0.0298142395913601,1.4043550491333,10.2689142227173,66.24,9.35654258728027,-0.0210751444101334,0.0631899237632751,0.0726942121982574,0.333333343267441,3.94355487823486,0.115470051765442,0.0912000015377998,152.741271972656,0.0,0.0,,0.200000002980232,0.487486749887466,0.0,0.512513279914856,0.6363884806633
-InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,2.21726036071777,,,1.34949052333832,1.29027354717255,2.83111119270325,198.159995079041,1.65508222579956,2.10364699363708,0.802255868911743,2.54853844642639,17.1344566345215,21.26,17.9965553283691,-0.0378637462854385,0.0082508884370327,0.0291043408215046,3.30192732810974,10.4247560501099,1.18406677246094,1.28649997711182,19.096155166626,0.0,0.0,,0.0,0.0368314422667027,0.0,0.963168561458588,2.76106548309326
-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%2C1H3,2.26736545562744,-0.313314467668533,34.9688529968262,1.37162125110626,1.52401638031006,3.62130188941956,294.598992347717,1.06956958770752,1.81097424030304,0.754760503768921,2.81634283065796,34.0733184814453,46.92,26.2200984954834,-0.108447074890137,0.0903846770524979,0.0399186946451664,3.92513632774353,11.2944574356079,0.707448959350586,1.03419995307922,97.9076995849609,0.0,0.0,,0.0,0.151767283678055,1.0,0.848232746124268,3.57219219207764
-InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,3.46676063537598,-0.341871798038483,34.970157623291,2.03283381462097,1.63130581378937,3.75308632850647,325.089992523193,0.0832322463393211,2.62685322761536,1.43963015079498,5.02864980697632,40.0544090270996,49.17,30.4227561950684,-0.0384028926491737,0.102309867739677,0.0391855947673321,2.18224716186523,14.0835390090942,0.899398744106293,0.288500010967255,31.9885234832764,0.0,0.5,,0.0,0.0545470081269741,0.0,0.945452988147736,4.4887170791626
-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%2C1-2H3,2.33588099479675,-0.371005326509476,34.969856262207,1.64509081840515,1.61715066432953,4.30839014053345,323.089991569519,5.61168718338013,1.91883623600006,0.989488005638123,5.17614030838013,39.7489128112793,46.53,28.2318420410156,-0.103609539568424,0.134018659591675,0.0321253873407841,3.91424512863159,13.7276496887207,1.05220520496368,2.36890006065369,61.0183372497559,0.0,0.0,46.5299987792969,0.333333343267441,0.101991854608059,1.0,0.898008167743683,3.66609668731689
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,2.1685688495636,-0.367807745933533,34.9693794250488,1.4793416261673,1.07702970504761,3.99583768844604,249.611993789673,1.08284831047058,1.65428960323334,0.801738023757935,3.49423670768738,27.6216793060303,29.54,21.446569442749,0.0924912318587303,-0.09268007427454,0.0306766927242279,3.30192732810974,11.9580812454224,0.403632521629333,1.04059994220734,43.6011428833008,,0.0,29.5400009155273,0.0,0.0869140326976776,,0.9130859375,3.13706588745117
-InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,3.02415728569031,-0.355410128831863,34.9698524475098,1.74781429767609,3.17748928070068,1.59933364391327,273.053993225098,3.74925780296326,3.86199474334717,1.05126416683197,2.01200580596924,35.3344345092773,37.38,25.0662136077881,0.133929923176765,-0.233697444200516,0.0184658691287041,3.78929138183594,11.4706544876099,1.73357236385345,1.93630003929138,72.3009872436523,0.0,0.0,,0.25,0.140367612242699,2.0,0.85963237285614,4.51534080505371
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,6.59653854370117,-0.16647632420063,34.9749450683594,4.82770586013794,9.21094512939453,0.900890529155731,368.280990600586,16.2626686096191,16.0753898620605,3.05369520187378,1.97901463508606,70.9892730712891,0.0,32.6621627807617,-0.0841009095311165,-0.153267174959183,0.0126268286257982,5.08567523956299,13.3240051269531,2.70293641090393,4.0327000617981,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.60579872131348
-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%29,1.26468169689178,-0.334051907062531,34.9698524475098,0.750403881072998,0.849579513072968,3.59183669090271,227.001994132996,1.42635250091553,0.92309421300888,0.359954923391342,1.65943741798401,31.7489147186279,49.36,19.2318420410156,-0.177628308534622,0.185659170150757,0.024080790579319,3.87917613983154,8.84089851379395,0.582126975059509,1.19430005550385,93.3504257202148,0.0,0.0,46.5299987792969,0.5,0.220753863453865,1.0,0.779246151447296,2.07590556144714
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.230205103754997,-0.283420979976654,31.973424911499,0.211977556347847,0.167705103754997,7.19999980926514,144.184001922607,1.22235131263733,0.0838525518774986,0.0,1.43074464797974,21.6954574584961,149.36,11.3642997741699,-0.00648657139390707,0.0625286996364594,0.0648527890443802,0.333333343267441,5.68328142166138,0.335410207509995,1.1055999994278,59.7295303344727,0.0,0.0,149.360000610352,0.0,0.166929304599762,0.0,0.833070695400238,0.522910177707672
-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%2C1-14H3,10.3356018066406,-0.392454624176025,16.0111293792725,6.7848014831543,7.03544282913208,14.5880489349365,862.517977714539,6.1370153427124,10.2175445556641,4.0680136680603,,79.5259628295898,239.87,78.1329498291016,-0.511655390262604,0.242509827017784,,0.0,41.5266075134277,3.93277454376221,-2.47729992866516,,0.0,4.57831048965454,,2.57018876075745,,3.0,,14.0400400161743
-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%2C1-2H3,1.1821516752243,-0.312348306179047,15.9979295730591,0.748760044574738,0.430390179157257,5.68047332763672,234.145994186401,1.39428865909576,0.451420277357101,0.382964849472046,1.97955894470215,21.4578647613525,65.49,20.3249225616455,0.0619498901069164,0.0142170591279864,0.0327628515660763,2.40685200691223,10.6406850814819,0.231216385960579,-1.18079996109009,141.620025634766,0.0,0.142857149243355,,0.142857149243355,0.239060774445534,2.0,0.760939240455627,2.08288264274597
-InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,1.18822312355042,-0.382705956697464,14.0251932144165,0.659703195095062,0.62560361623764,2.53439998626709,180.129997253418,3.61380100250244,0.734743475914001,0.368951231241226,1.88487422466278,16.1599273681641,117.6,16.4956665039062,0.119083762168884,-0.367018163204193,0.0569386817514896,4.38093566894531,7.6180419921875,0.436728298664093,-1.90100002288818,134.715423583984,0.0,0.0,,0.0,0.294835090637207,0.0,0.705164909362793,1.93553447723389
-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%2C1-9H3,12.1254825592041,-0.378592997789383,16.0034332275391,8.87255191802979,6.30499792098999,9.10374546051025,662.459982872009,6.62238740921021,10.1143884658813,6.41000366210938,12.8811311721802,59.330207824707,103.19,62.8120269775391,-0.119252011179924,0.304907441139221,0.0312185529619455,34.8324012756348,33.7061424255371,2.58977150917053,-2.57340002059937,98.1999435424805,0.0,2.69164729118347,,0.16666667163372,0.083237312734127,2.0,0.916762709617615,14.7712125778198
-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%2C1-4H3,3.1741464138031,-0.310023665428162,15.9969329833984,1.51287472248077,4.26772594451904,4.37950420379639,326.245991706848,9.20333576202393,3.899409532547,0.737823605537415,5.30731391906738,28.6833953857422,59.32,29.8266448974609,-0.0226655192673206,0.0870278626680374,0.0305496603250504,4.77054214477539,15.5228118896484,2.06621527671814,3.03369998931885,103.769958496094,0.0,0.200000002980232,59.3199996948242,0.0,0.167759254574776,1.0,0.832240760326385,5.60309886932373
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,1.08658933639526,-0.256140053272247,34.9701538085938,0.433317959308624,0.75816535949707,1.75,168.989995956421,3.92000389099121,0.971701979637146,0.216540738940239,2.26868796348572,25.7854957580566,23.79,14.0696601867676,-0.0151198050007224,-0.108632676303387,0.0431510992348194,2.38110160827637,6.44705104827881,0.389826834201813,1.97990000247955,58.8459587097168,0.0,0.0,23.7900009155273,0.0,0.146853491663933,0.0,0.853146493434906,1.7045065164566
-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%2C3H2,7.61427307128906,-0.166057482361794,34.9739570617676,5.89081382751465,9.48432064056396,0.855424344539642,356.849990844727,9.36849689483643,16.9049129486084,4.16053533554077,1.88668119907379,64.2765197753906,0.0,32.7104225158691,-0.103815689682961,-0.12751305103302,0.0187482293695211,7.38313722610474,13.4745693206787,2.75688409805298,3.06080007553101,8.08230304718018,0.0,0.0,0.0,0.0,0.0154555793851614,0.0,0.984544396400452,9.41585636138916
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,3.20356154441833,-0.272828996181488,31.9733581542969,2.00973010063171,1.4838535785675,1.8512396812439,228.256999015808,6.76884269714355,2.09020113945007,1.21293890476227,1.77352595329285,28.7499504089355,99.33,24.6759738922119,-0.00729036005213857,-0.105811543762684,0.0274115204811096,5.77347040176392,9.48421573638916,0.875813603401184,2.60170006752014,97.3803405761719,0.0,0.0,,0.0,0.233801156282425,1.0,0.766198873519897,4.03639268875122
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,-0.129896730184555,78.91943359375,0.0,0.0,,207.271997451782,4.09981489181519,0.0,0.0,0.790106236934662,98.2289352416992,0.0,16.2570877075195,0.0278795715421438,0.0,0.010512113571167,0.0,5.6391658782959,2.5250928401947,2.02480006217957,0.56607574224472,0.0,0.0,0.0,0.0,0.00238648476079106,0.0,0.997613489627838,0.0
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,1.23819923400879,-0.262828797101974,34.9693794250488,0.682373344898224,0.485017627477646,4.3878116607666,201.575996398926,0.434149205684662,0.697168111801147,0.463609933853149,3.68029594421387,23.5126934051514,69.19,17.6135902404785,0.359437346458435,-0.39618182182312,0.0350060872733593,2.38110160827637,9.39012813568115,0.533665716648102,0.658900022506714,38.1998023986816,0.0,0.0,,0.0,0.0780516937375069,0.0,0.921948313713074,1.68543088436127
-InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,2.91906452178955,-0.34965580701828,34.9710578918457,1.80698800086975,2.23351287841797,4.48753452301025,330.532991409302,9.43902683258057,3.58294439315796,0.958912312984467,2.81465840339661,45.687198638916,18.46,29.1835803985596,-0.00276222778484225,0.0342177674174309,0.0321188494563103,3.34162521362305,13.9143295288086,2.2430944442749,3.07229995727539,37.2788352966309,0.0,0.100000001490116,18.4599990844727,0.0,0.065907821059227,0.0,0.934092164039612,3.88025116920471
-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%2C1H2,8.34370040893555,-0.368371039628983,34.9739608764648,6.72481441497803,9.88798713684082,0.79778391122818,372.848990440369,5.46671152114868,17.6573753356934,5.05574607849121,1.70304334163666,66.0509872436523,12.53,35.3746070861816,-0.100369319319725,-0.0783612951636314,0.0166416149586439,12.9486093521118,13.8828172683716,2.91401886940002,2.33809995651245,32.8646087646484,0.0,0.0,12.5299997329712,0.0,0.0673797652125359,0.0,0.932620227336884,10.0797109603882
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,1.20267558097839,-0.349392712116241,34.9693794250488,0.0,1.06066012382507,6.0,109.5149974823,0.136530250310898,1.55622899532318,0.0,1.42150628566742,15.0727415084839,0.0,8.6164779663086,-0.0220172274857759,0.0825010687112808,0.0278198234736919,0.0,6.25521373748779,2.20710682868958,-0.369500011205673,2.82743334770203,0.0,0.0,0.0,0.0,0.00757827935740352,0.0,0.992421746253967,1.46155202388763
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,2.08011984825134,-0.267496585845947,31.9720706939697,1.43685436248779,0.577858865261078,3.515625,170.171998023987,0.0911436080932617,0.825392305850983,0.983522832393646,1.61386930942535,19.2622108459473,45.61,16.1702175140381,0.144118443131447,-0.0687424167990685,0.0259666759520769,0.0,8.529953956604,0.223606795072556,-0.301899999380112,29.7277126312256,0.0,0.0,,0.0,0.066031239926815,1.0,0.933968782424927,2.9258987903595
-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%29,3.02591371536255,-0.348780900239944,16.0007915496826,1.62491834163666,2.90659403800964,4.60117721557617,308.207992553711,0.101697206497192,3.50545406341553,0.915609657764435,3.61387062072754,27.8178520202637,73.59,28.0445728302002,0.0534510537981987,-0.342015713453293,0.0421967357397079,5.9316611289978,15.1410646438599,1.21936345100403,-0.318899989128113,91.5815048217773,0.0,0.57235711812973,,0.0,0.13363841176033,1.0,0.866361618041992,5.20592308044434
-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%2C1-3H3,3.84466648101807,-0.374810844659805,34.9688529968262,2.14187836647034,1.61959934234619,7.18367338180542,333.710993766785,0.0500864386558533,2.58987092971802,1.45473980903625,2.39703130722046,39.5239028930664,80.7,30.0072345733643,-0.0349220894277096,-0.184261217713356,0.026133494451642,6.38240623474121,15.6354246139526,0.999350070953369,0.223800003528595,73.2476425170898,0.0,0.0,80.6999969482422,0.25,0.111307933926582,2.0,0.888692080974579,5.01460123062134
-InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,3.08753371238708,-0.339600950479507,31.9720726013184,2.13424253463745,1.88816690444946,6.68244552612305,324.271993637085,1.51388418674469,2.16108584403992,1.12639367580414,3.22405123710632,33.2256278991699,63.97,33.9975662231445,0.186341911554337,-0.0424199961125851,0.0387486331164837,2.10257887840271,15.0770893096924,1.65282416343689,1.23039996623993,60.621711730957,0.0,0.965489387512207,63.9700012207031,0.0,0.0765140652656555,1.0,0.923485934734344,4.49201726913452
-InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,4.12018251419067,-0.30944961309433,34.9688529968262,1.95054578781128,2.48740100860596,4.30839014053345,346.642994880676,9.07093906402588,3.54669260978699,1.23035418987274,2.54735684394836,45.3632659912109,99.8,40.1349906921387,0.295601844787598,-0.150184988975525,0.031064510345459,7.13593721389771,14.8877849578857,1.42041003704071,3.01180005073547,90.3811798095703,1.0,1.85314404964447,,0.0,0.150013849139214,1.0,0.849986135959625,5.73694658279419
-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%2C1-2H3,2.28197979927063,0.889999985694885,34.9688987731934,1.45859563350677,0.999328017234802,5.48960304260254,345.652991294861,0.191668838262558,1.17059195041656,0.694022119045258,2.85584950447083,36.9450874328613,70.79,32.2729339599609,0.0549070164561272,0.113902553915977,0.0330924987792969,6.3105092048645,14.4482574462891,0.651771724224091,0.437799990177155,107.062866210938,0.0,1.18558597564697,70.7900009155273,0.0,0.140747457742691,1.0,0.859252512454987,3.52623510360718
-InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,3.50111675262451,-0.341776251792908,31.9720726013184,2.78763628005981,2.30971956253052,3.12244892120361,264.267995834351,3.43620371818542,2.67976403236389,1.88708662986755,5.13685703277588,26.847728729248,32.98,26.3366813659668,-0.0434490218758583,0.114865086972713,0.0342114642262459,4.25141477584839,13.0224313735962,1.00248289108276,1.85370004177094,9.15970611572266,0.0,0.0,,0.0,0.0169341918081045,0.0,0.983065783977509,4.99063062667847
-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%2C1-5H3,4.57508230209351,-0.312450170516968,15.9969387054443,3.44843506813049,2.23819994926453,5.55555534362793,412.318989753723,6.61261224746704,3.29401206970215,2.15418767929077,5.85383319854736,36.043384552002,59.59,38.3251991271973,0.0766535773873329,-0.0742662027478218,0.0314676836133003,21.5527992248535,20.0422172546387,0.98686808347702,2.5715000629425,49.4696922302246,0.0,0.142857149243355,,0.0,0.0583773143589497,1.0,0.94162267446518,6.05711126327515
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,2.69900560379028,-0.312517106533051,31.9734268188477,1.41643667221069,2.65207195281982,3.76923084259033,263.214999198914,7.04424667358398,2.82376384735107,0.955671787261963,2.94686770439148,36.2293281555176,94.89,33.5265502929688,0.355043709278107,-0.244541853666306,0.0343944728374481,1.65096366405487,12.2479257583618,1.30202662944794,2.65409994125366,34.9819374084473,1.0,1.5,94.8899993896484,0.0,0.0671598017215729,0.0,0.932840168476105,5.3755087852478
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.358319312334061,-0.39732152223587,16.0007247924805,0.084078885614872,0.106345199048519,1.1851851940155,92.0529975891113,0.120062246918678,0.100116394460201,0.0185185186564922,,8.54893779754639,30.21,7.99627590179443,-0.113162949681282,0.13036136329174,,0.0,3.62589764595032,0.0680413842201233,-0.346500009298325,,0.0,0.0,30.2099990844727,0.0,,1.0,,0.659336924552917
-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,7.39456701278687,-0.366466343402863,34.9749450683594,5.76122808456421,9.6491298675537,0.83044981956482,384.279990196228,9.23065948486328,17.0198230743408,3.93559432029724,1.97985148429871,72.7637405395508,12.53,35.3263473510742,-0.0944367721676826,-0.0868241041898727,0.0166029501706362,10.3828754425049,13.7322540283203,2.86007118225098,3.03819990158081,26.3224067687988,0.0,0.0,,0.0,0.0542208701372147,0.0,0.945779144763947,9.29954814910889
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,1.66589295864105,-0.294357568025589,15.9949169158936,0.580510377883911,1.14101088047028,2.28571438789368,124.097996711731,3.79821109771729,2.11472511291504,0.415213376283646,1.8374742269516,10.7744693756104,17.07,10.3320922851562,-0.0288949124515057,0.0151210743933916,0.0238155741244555,0.5,6.8998122215271,1.49456429481506,1.94889998435974,47.5312232971191,0.0,0.0,17.0699996948242,0.0,0.123500026762486,1.0,0.876499950885773,1.81756365299225
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.603910386562347,-0.348693430423737,15.9949169158936,0.368831038475037,0.257719904184341,2.0,114.082997322083,0.0852056071162224,0.228162154555321,0.133322894573212,1.58528017997742,10.1344566345215,35.25,9.8303689956665,0.00474289432168007,0.000949233944993466,0.0499685890972614,0.333333343267441,5.29499959945679,0.164266422390938,-0.291900008916855,42.9733390808105,0.0,0.0,35.25,0.0,0.121246881783009,0.0,0.878753125667572,1.11580193042755
-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%29,3.03185987472534,-0.348567008972168,31.9730739593506,2.16668128967285,1.0506591796875,7.86419773101807,269.198999404907,1.01747572422028,1.03830122947693,1.51986491680145,2.97973942756653,37.3637847900391,128.53,34.5287055969238,0.434124976396561,-0.296094715595245,0.0417871624231339,0.0,11.568244934082,0.527374505996704,1.00870001316071,124.32852935791,1.0,0.5,128.529998779297,0.111111111938953,0.214266940951347,1.0,0.785733044147491,4.6453914642334
-InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,6.65281009674072,-0.302183538675308,31.9735298156738,4.62295722961426,3.86987400054932,11.2753019332886,670.577987670898,15.1756992340088,4.62934112548828,2.68895220756531,16.9109649658203,67.9822845458984,142.08,74.1736373901367,0.0900684148073196,0.00338905141688883,0.0402153618633747,9.47722816467285,29.5560646057129,2.14458537101746,3.89560008049011,117.222282409668,0.0,0.0,135.220001220703,1.77920365333557,0.101709179580212,4.0,0.898290812969208,9.73105144500732
-InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,0.691696107387543,-0.34190246462822,30.973762512207,0.470166146755219,0.600189387798309,6.40000009536743,169.031997680664,5.17744493484497,0.415953755378723,0.153764322400093,1.40845131874084,20.1082782745361,114.88,18.8585510253906,-0.0699492841959,0.0819326117634773,0.0507433712482452,1.0,6.45099401473999,0.78572165966034,-2.27539992332458,182.825637817383,1.0,0.0,110.430000305176,1.44224953651428,0.499568819999695,2.0,0.500431180000305,1.44459998607635
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,10.7377500534058,-0.368348956108093,34.9739608764648,9.60616397857666,12.5450944900513,0.556454539299011,372.848990440369,4.79391002655029,24.64528465271,8.11858654022217,,66.0509872436523,12.53,36.3746070861816,-0.0909023880958557,-0.083433449268341,,15.1073951721191,13.8304109573364,3.49854326248169,2.18950009346008,,0.0,0.0,,0.0,,0.0,,11.8798761367798
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,1.08810913562775,-0.358216941356659,15.9949178695679,0.688445866107941,0.427669137716293,1.451247215271,138.104996681213,0.275415033102036,0.560443699359894,0.288767278194427,2.57446622848511,12.1344566345215,33.12,12.6644620895386,-0.05316162109375,0.0537345707416534,0.0590065494179726,2.38110160827637,5.85852861404419,0.203784748911858,0.524800002574921,83.1758880615234,0.0,0.0,,0.0,0.242726609110832,0.0,0.757273375988007,1.6114194393158
-InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,3.76683783531189,-0.357665508985519,31.9720726013184,2.75987672805786,1.98592889308929,6.84297513961792,348.297993659973,0.450643688440323,2.76845836639404,1.45630633831024,4.69116258621216,35.1711349487305,67.31,33.5521278381348,0.168061748147011,-0.08365797996521,0.0299809593707323,3.14734530448914,17.5257148742676,1.64336168766022,0.671299993991852,36.2717247009277,0.0,0.333333343267441,,0.0,0.0526006817817688,1.0,0.947399318218231,5.25954675674438
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,2.53094530105591,-0.378762751817703,15.9989385604858,1.64000129699707,0.736499011516571,7.42439746856689,308.203991889954,1.62766563892365,1.02304577827454,0.97466778755188,4.44912719726562,27.8723449707031,46.15,28.3209190368652,-0.0902837142348289,0.398305952548981,0.0384317636489868,3.30192732810974,14.9741163253784,0.321975260972977,-1.27579998970032,81.1078033447266,0.0,1.78301441669464,46.1500015258789,0.0,0.119902104139328,0.0,0.88009786605835,3.85796165466309
-InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,3.14935350418091,-0.307410895824432,15.9969291687012,2.0194628238678,2.7825973033905,3.75308632850647,276.205992698669,12.756326675415,3.17688488960266,0.970782160758972,4.47186422348022,24.3234062194824,43.37,24.3283672332764,0.0511606745421886,-0.138853892683983,0.0315254367887974,9.35554885864258,14.232816696167,1.81525766849518,3.57159996032715,77.1850357055664,0.0,0.0,43.3699989318848,0.16666667163372,0.1137565523386,2.0,0.886243462562561,4.78406667709351
-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%29,3.29059624671936,-0.351693719625473,34.9739608764648,2.07146501541138,3.22429609298706,5.86419773101807,420.85399055481,5.3010458946228,4.90218544006348,0.90849369764328,2.12620234489441,71.2654113769531,74.06,36.0364608764648,-0.0600395575165749,0.464929014444351,0.0430677905678749,0.200000002980232,15.6244707107544,4.0584545135498,2.3024001121521,146.668701171875,0.0,0.0,,0.090909093618393,0.24702775478363,0.0,0.75297224521637,4.21295833587646
-InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,7.94208669662476,-0.31956285238266,31.9740772247314,4.06097221374512,4.39034080505371,8.08080768585205,373.331998825073,2.26893973350525,8.5475435256958,2.92942762374878,3.91474342346191,50.4915390014648,140.21,51.0366020202637,0.221353486180305,-0.109405919909477,0.0321144387125969,0.47247040271759,16.746898651123,3.12832951545715,1.50629997253418,104.92790222168,1.0,0.5,140.210006713867,0.5,0.154479384422302,2.0,0.845520615577698,8.74738883972168
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,-0.148938372731209,34.9701538085938,0.0,0.0,,94.9279975891113,2.84934401512146,0.0,0.0,0.94813632965088,19.4255065917969,0.0,6.90347480773926,0.00320262531749904,0.0,0.0363927260041237,0.0,3.47489356994629,0.454568654298782,1.68799996376038,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
-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%2918,15.9015398025513,-0.189675450325012,34.9799118041992,13.7587175369263,23.7589130401611,0.478709995746613,545.545986175537,34.2224998474121,53.3493461608887,10.7297611236572,2.13744854927063,114.553039550781,0.0,49.4208488464355,-0.126361042261124,-0.694082379341125,0.0,0.0,18.6067218780518,5.75434112548828,5.84999990463257,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.2899150848389
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,7.20456600189209,-0.280452758073807,31.9740753173828,5.49900245666504,4.35928630828857,9.67901229858398,287.306000709534,0.00133956002537161,6.61626863479614,4.75669145584106,3.67339015007019,41.8081436157227,102.78,41.0994491577148,0.112704828381538,-0.0732213258743286,0.0205600280314684,0.0,14.117600440979,2.46598482131958,0.0366000011563301,28.257080078125,1.0,0.0,102.779998779297,0.0,0.0445863045752048,1.0,0.955413699150085,8.5757703781128
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.201184466481209,-0.31257238984108,15.9959173202515,0.0589255653321743,0.0680413842201233,3.83999991416931,92.0529975891113,0.743733763694763,0.0580769516527653,0.0,0.864230692386627,8.54893779754639,26.3,6.99627590179443,0.0750105679035187,-0.0217447988688946,0.0355875007808208,0.0,4.30806064605713,0.0481125228106976,0.862399995326996,59.5478019714355,0.0,0.0,26.2999992370605,0.0,0.163257017731667,1.0,0.836742997169495,0.453263133764267
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0,-0.418353050947189,15.9982576370239,0.0,0.0,4.0,56.019998550415,0.805326759815216,0.0,0.0,0.749622404575348,5.54893827438354,40.46,3.66418385505676,-0.0950911492109299,0.0475455746054649,0.0811401978135109,0.0,2.30864071846008,0.0,-0.89740002155304,128.602630615234,0.0,0.0,40.4599990844727,0.333333343267441,0.483657717704773,0.0,0.516342282295227,0.100000001490116
-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%29,2.50796866416931,-0.330943763256073,16.0061473846436,1.6502298116684,2.66414952278137,3.2544379234314,294.204993247986,0.00388129008933902,2.55706739425659,0.968025505542755,3.8429319858551,26.4033718109131,94.48,26.99338722229,0.00550627941265702,0.0419515334069729,0.0426858849823475,9.74804782867432,13.122239112854,1.19766139984131,0.0623000003397465,172.069427490234,0.0,0.0,,0.650697648525238,0.275347650051117,2.0,0.724652349948883,4.36907386779785
-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%2C1-3H3,2.77497601509094,-0.280829101800919,15.995924949646,1.87325382232666,1.4089457988739,2.96296286582947,232.157995223999,1.43041598796844,1.9582142829895,0.83457738161087,1.80583655834198,20.9888896942139,60.13,21.4922218322754,0.637030243873596,-0.697890937328339,0.0349395126104355,2.67269611358643,11.3483715057373,0.725150883197784,-1.19599997997284,75.9222717285156,0.0,0.0,,0.25,0.143218785524368,2.0,0.85678118467331,3.77502131462097
-InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,2.6960437297821,-0.289546310901642,34.9688529968262,1.83616948127747,1.53884994983673,4.25,271.645994186401,0.000670809997245669,2.09057855606079,1.13809013366699,4.9415020942688,29.1527061462402,54.5,24.308837890625,-0.00453827995806932,-0.0465527698397636,0.037274282425642,0.333333343267441,12.5803623199463,0.810895681381226,-0.025900000706315,81.9366607666016,0.0,0.0,,0.0,0.127651244401932,0.0,0.872348725795746,4.01101112365723
-InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,1.02977311611176,-0.340509951114655,15.9969244003296,0.661624610424042,0.426767140626907,4.57142877578735,194.124995231628,0.413577616214752,0.534531712532043,0.280906409025192,4.30640411376953,17.6833953857422,51.05,16.9928302764893,0.129867836833,0.0344964899122715,0.0388344116508961,2.52506470680237,9.09767532348633,0.394378215074539,0.643100023269653,73.6267700195312,,0.333333343267441,51.0499992370605,0.0,0.151352271437645,,0.848647713661194,1.60436177253723
-InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,2.76896333694458,-0.370968580245972,34.9688529968262,2.05566787719727,1.65993511676788,2.0,263.614993095398,2.75261282920837,2.54178547859192,1.22985076904297,3.12475347518921,29.0361614227295,46.53,24.2801055908203,-0.0584108382463455,0.111133985221386,0.0326866135001183,6.9158091545105,10.9390554428101,0.749529123306274,1.65910005569458,96.6588821411133,0.0,0.0,46.5299987792969,0.333333343267441,0.192936673760414,1.0,0.807063341140747,3.69433355331421
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0,-0.330229640007019,34.9693794250488,0.0,0.0731925070285797,4.0,91.4729976654053,0.0916272923350334,0.0,0.0,0.662245273590088,14.2616920471191,40.13,6.61592149734497,-0.104217812418938,0.0605579502880573,0.0762437582015991,0.0,3.19646215438843,0.0645497217774391,0.302700012922287,157.255996704102,0.0,0.0,37.2999992370605,0.5,0.443745195865631,1.0,0.556254804134369,0.342947721481323
-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%29,2.08136105537415,-0.344141811132431,34.969856262207,1.0916188955307,1.34640765190125,4.80340242385864,375.063989639282,5.0625,1.65519380569458,0.558327436447144,2.56558799743652,47.7025985717773,65.18,32.5595397949219,0.100383542478085,-0.339187115430832,0.0528141222894192,13.0013074874878,12.8779001235962,0.730771243572235,2.25,257.545684814453,0.0,0.0,65.1800003051758,0.25,0.436017423868179,0.0,0.563982605934143,3.30300855636597
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.142576977610588,-0.347371846437454,15.9992818832397,0.0609845854341984,0.0608580633997917,7.19999980926514,112.03999710083,0.0507150404155254,0.0304290316998959,0.0,1.05502998828888,11.0978765487671,80.26,8.32836818695068,0.0623617954552174,0.0431462079286575,0.0715984106063843,0.333333343267441,3.86562442779541,0.105409257113934,-0.225199997425079,260.230865478516,0.0,0.0,74.5999984741211,1.62865054607391,0.805665493011475,2.0,0.194334506988525,0.368487298488617
-InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,5.21079063415527,-0.383999139070511,126.905471801758,3.13977861404419,3.00793099403381,5.88000011444092,648.967988967896,13.0863065719604,4.55041551589966,1.79381608963013,4.82481575012207,268.971740722656,73.12,56.198055267334,0.00400251802057028,-0.118670113384724,0.0256037153303623,16.0930500030518,21.3375396728516,1.78852033615112,3.6175000667572,154.369155883789,0.0,0.0,73.120002746582,0.25,0.19685722887516,1.0,0.803142786026001,6.53256034851074
-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%2C1-3H3,2.79187536239624,-0.387912541627884,15.9959278106689,1.80444812774658,2.03912138938904,5.25848817825317,314.23899269104,4.73410558700562,2.18894863128662,0.994552254676819,4.03366374969482,27.6289024353027,60.17,29.1871910095215,-0.0373818501830101,0.0991633385419846,0.0442765168845654,3.19322633743286,15.0677423477173,1.82741415500641,2.17580008506775,49.6474304199219,0.0,0.0,,0.0,0.0780365690588951,0.0,0.921963453292847,4.37214756011963
-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%29,5.10788440704346,-0.391152322292328,31.9730758666992,3.46980285644531,3.01424336433411,7.37240076065063,588.449990272522,0.0553660914301872,4.0197319984436,1.96815633773804,9.44989776611328,62.6656799316406,241.29,67.0589599609375,-0.0866265818476677,-0.072742260992527,0.0596492402255535,17.2200527191162,22.1047954559326,1.59280776977539,-0.235300004482269,272.639953613281,0.0,0.0,235.630004882812,4.14433002471924,0.266778260469437,4.0,0.733221709728241,7.30266427993774
-InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,2.30530047416687,-0.372590243816376,15.9999904632568,1.4118937253952,1.16286623477936,1.42687273025513,176.082995414734,2.55967998504639,1.84171080589294,0.658945024013519,2.3831627368927,16.8723449707031,89.49,15.9925518035889,0.0747957304120064,-0.230471298098564,0.0577633567154408,8.71337413787842,6.84278678894043,0.490309447050095,-1.59990000724792,206.983276367188,0.0,0.0,,1.62865054607391,0.537439823150635,2.0,0.462560147047043,2.84357500076294
-InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,2.60523915290833,-0.388898760080338,15.9959259033203,1.87910950183868,1.14926862716675,4.11033010482788,276.209993362427,0.126025006175041,1.51838481426239,0.993622481822968,5.14298725128174,24.268913269043,61.86,25.6610164642334,-0.151938214898109,0.0573077611625195,0.040339756757021,6.93978643417358,12.9658279418945,0.755706489086151,-0.354999989271164,57.5320014953613,0.0,0.0,,0.0,0.0993401110172272,0.0,0.900659918785095,3.68491554260254
-InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,1.7080545425415,-0.344031006097794,15.9979333877563,1.04990708827972,0.409591197967529,7.421875,282.189992904663,3.16519689559937,0.508373141288757,0.460962653160095,2.58269572257996,25.4578647613525,60.28,25.6570148468018,0.124246083199978,0.0232594627887011,0.0414325594902039,1.25397157669067,12.4366445541382,0.244948968291283,1.77909994125366,114.529876708984,0.0,0.476220309734344,60.2799987792969,0.0,0.164749264717102,0.0,0.835250735282898,2.68315649032593
-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%29,2.20586681365967,-0.31521537899971,15.9969301223755,1.43291473388672,2.62235641479492,3.34710741043091,268.186993598938,0.904401004314423,2.48522448539734,0.846795797348022,4.50694370269775,24.0433826446533,67.76,23.9931087493896,0.139837875962257,-0.0393577180802822,0.0336316674947739,7.53310680389404,12.9813594818115,1.22873520851135,0.950999975204468,90.2127532958984,0.0,0.0,,0.142857149243355,0.148853093385696,2.0,0.851146876811981,4.02589321136475
-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%29,3.00996017456055,-0.352514266967773,31.9720726013184,1.8994026184082,1.56826853752136,7.98676729202271,403.256992340088,0.363247275352478,2.12781453132629,1.02089488506317,3.70352673530579,43.5317001342773,138.27,42.1333465576172,0.658267617225647,-0.63554322719574,0.0458137989044189,4.09288930892944,15.445704460144,1.00482678413391,0.602699995040894,84.5471801757812,0.0,0.0,,0.94494080543518,0.130811616778374,2.0,0.869188368320465,4.36311006546021
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,1.28480136394501,-0.37551736831665,34.9698524475098,0.825921177864075,0.86472499370575,2.25,198.991994857788,1.30782091617584,1.02980756759644,0.273515462875366,1.69432246685028,28.9744453430176,18.46,17.2318420410156,-0.0576232820749283,0.0239135846495628,0.0321433916687965,3.30192732810974,8.23898410797119,0.445177972316742,1.14359998703003,25.8588085174561,0.0,0.200000002980232,18.4599990844727,0.0,0.0647990927100182,0.0,0.935200929641724,2.0169792175293
-InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,1.16631376743317,-0.325354844331741,34.970157623291,0.624105930328369,0.370448738336563,6.36999988555908,249.031993865967,9.93762588500977,0.448966205120087,0.297938764095306,1.26679849624634,33.3344345092773,41.82,21.232120513916,0.213571786880493,-0.0671512931585312,0.0509044751524925,1.19055080413818,9.79407691955566,0.304342657327652,3.15240001678467,96.2752838134766,0.0,0.0,41.8199996948242,0.0,0.151445209980011,0.0,0.848554790019989,1.86692380905151
-InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,2.22398972511292,-0.263880491256714,34.970157623291,1.3208122253418,1.04687249660492,4.5,283.072993278503,1.81063938140869,1.46475899219513,0.793059766292572,4.45821857452393,35.9199523925781,34.48,25.2875881195068,-0.0471463613212109,-0.0450176931917667,0.0349071361124516,4.13085174560547,11.8190212249756,0.621722519397736,1.34560000896454,40.312858581543,0.0,0.0,,0.0,0.0700913071632385,0.0,0.929908692836761,3.08568215370178
-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%2C1H2,3.19599485397339,-0.358533978462219,34.9739608764648,2.09383940696716,2.87041640281677,3.34710741043091,400.858989715576,15.6641807556152,3.54094767570496,1.20944762229919,2.86763501167297,68.8254623413086,40.46,34.3746070861816,-0.0542925596237183,-0.0322443544864655,0.0338884592056274,16.1332454681396,14.5595951080322,1.22670710086823,3.95779991149902,83.3585586547852,0.0,0.0,40.4599990844727,0.16666667163372,0.12668651342392,0.0,0.87331348657608,5.06316947937012
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,-0.443253338336945,14.0499534606934,0.0,0.0,0.0,26.0179996490479,0.322056263685226,0.0,0.0,6.7299693595757e-10,2.35998797416687,23.79,1.16618525981903,0.0,0.0,0.0674133151769638,0.0,1.02456390857697,0.0,0.567499995231628,113.09733581543,0.0,0.0,23.7900009155273,0.0,0.468125224113464,0.0,0.531874775886536,0.0
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,7.65718603134155,-0.322603613138199,31.9740753173828,4.77620124816895,3.29203581809998,6.12244892120361,243.250001907349,9.07696342468262,5.67750644683838,3.56829428672791,3.35332870483398,38.5826110839844,110.96,34.3139381408691,0.207857683300972,-0.19646829366684,0.0229679755866528,0.0,11.6607990264893,2.19089031219482,3.01279997825623,17.5490264892578,1.0,0.5,110.959999084473,0.0,0.0321987792849541,0.0,0.967801213264465,8.14529705047607
-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%2C3H3,2.04498720169067,,,1.43785881996155,1.25900554656982,5.5,319.153991699219,6.43281745910645,1.68115901947021,0.70361715555191,2.66311550140381,31.6839733123779,94.88,27.7901458740234,0.039333138614893,0.091245673596859,0.0306961480528116,4.13085174560547,12.3845481872559,0.838813781738281,2.53629994392395,16.0073642730713,0.0,0.0,71.5199966430664,1.44224953651428,0.0269770715385675,4.0,0.973022937774658,2.94912719726562
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.33557802438736,-0.310396999120712,31.972677230835,0.0,0.91981852054596,2.66666674613953,133.068000793457,0.0144961597397923,0.488938212394714,0.0,1.9767392873764,20.6870937347412,87.43,20.7647323608398,0.206535488367081,-0.106848865747452,0.045957088470459,0.0,5.28974771499634,0.589073300361633,0.120399996638298,74.5016403198242,1.0,0.0,87.4300003051758,0.0,0.208588048815727,1.0,0.791411936283112,1.75136542320251
-InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,0.831776738166809,-0.279203981161118,14.0080919265747,0.469137102365494,0.277726292610168,2.49307489395142,156.107997894287,0.375891596078873,0.365296095609665,0.238987594842911,2.22020673751831,14.1599283218384,107.43,14.6618528366089,0.281851977109909,-0.290753066539764,0.0683664679527283,2.38110160827637,6.43877744674683,0.310001134872437,-0.613099992275238,112.567192077637,0.0,0.0,,0.0,0.271366983652115,0.0,0.728632986545563,1.30667591094971
-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%2C1-2H3,8.21018314361572,-0.322603493928909,34.9688529968262,5.11293649673462,3.89029359817505,6.14400005340576,326.746999740601,15.8834133148193,6.37894535064697,4.05038070678711,2.38371872901917,51.2953643798828,110.96,42.2656745910645,0.201358571648598,-0.194342568516731,0.031895786523819,0.333333343267441,14.3969869613647,2.58399653434753,3.98539996147156,46.232234954834,,0.5,110.959999084473,0.0,0.077646940946579,,0.922353088855743,9.15103435516357
-InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,4.54733562469482,,,3.71890878677368,2.72970271110535,2.49343585968018,292.299997329712,0.000288999988697469,3.99146032333374,2.40251278877258,2.37355518341064,34.5244216918945,138.2,29.6756954193115,-0.0961565524339676,0.0597569458186626,0.0448263064026833,12.7624530792236,11.6245155334473,0.96083414554596,-0.017000000923872,235.333389282227,0.0,0.0,,0.200000002980232,0.406558007001877,2.0,0.593442022800446,5.86903953552246
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,-7.51094722747803,74.9217987060547,0.0,0.0,,138.917995452881,5.78691148757935,0.0,0.0,,46.0090942382812,86.25,33.2377510070801,338.374053955078,0.0,,0.0,2.73203825950623,0.0,-2.40560007095337,,0.0,0.0,86.25,3.0,,1.0,,0.0
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.427994102239609,-0.360415607690811,15.9949159622192,0.242140486836433,0.086066298186779,1.5,88.0649976730347,0.706104099750519,0.0745356008410454,0.0286887660622597,1.90328788757324,7.77446889877319,20.23,7.33209180831909,-0.00918847601860762,-0.000699272553902119,0.0599197149276733,0.0,3.83396482467651,0.0745356008410454,0.840300023555756,72.5693588256836,,0.0,20.2299995422363,0.0,0.240152508020401,,0.759847521781921,0.756193578243256
-InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,-0.240711137652397,78.9185180664062,0.0,0.0,0.0,105.921998977661,0.532170236110687,0.0,0.0,3.80593251358974e-10,46.6180801391602,23.79,7.81886053085327,-0.000206869022804312,0.0,0.0598488673567772,0.0,2.91117453575134,0.0,0.729499995708466,149.319076538086,0.0,0.0,23.7900009155273,0.0,0.521790266036987,0.0,0.478209733963013,0.0
-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%2C1H3,2.41224527359009,,,1.51451098918915,1.33146333694458,7.82840251922607,434.644988059998,2.59338808059692,1.50493860244751,0.757214725017548,8.83956718444824,48.0001564025879,107.65,38.6269454956055,0.0591758377850056,0.220341101288795,0.027864120900631,7.40534687042236,15.9510536193848,0.782682538032532,1.61039996147156,88.2849502563477,0.0,0.608220219612122,95.9700012207031,1.19526600837708,0.119946703314781,4.0,0.880053281784058,3.79345273971558
-InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,2.09905982017517,-0.342916786670685,15.9969310760498,1.38088130950928,0.594517946243286,6.68244552612305,302.223992347717,0.981288373470306,0.725646257400513,0.580627024173737,4.34918403625488,26.6833953857422,40.58,28.3249225616455,-0.0325442887842655,0.085862934589386,0.0408786348998547,2.21892499923706,13.4619693756104,0.423495441675186,0.990599989891052,45.2935447692871,0.0,0.608220219612122,40.5800018310547,0.0,0.0632418766617775,0.0,0.936758100986481,3.24703359603882
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,2.02693772315979,-0.312027782201767,15.9979333877563,1.26641654968262,0.689586639404297,6.42804956436157,292.204992294312,2.36021757125854,0.850783288478851,0.595686554908752,3.39761543273926,26.0978755950928,52.6,25.9925518035889,0.20719438791275,-0.0427294597029686,0.0489664487540722,4.32963848114014,13.1575727462769,0.34552201628685,1.53629994392395,133.641510009766,0.0,0.200000002980232,52.5999984741211,0.200000002980232,0.185561031103134,2.0,0.814438939094543,3.31069374084473
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.713712811470032,-0.210048526525497,12.1500825881958,0.407100260257721,0.253933906555176,1.79999995231628,96.0879974365234,2.2943160533905,0.253933906555176,0.123928338289261,1.52693271636963,8.0,0.0,8.0,-0.000278649618849158,-4.63812102680095e-05,0.0321821495890617,0.0,5.09385824203491,0.117851130664349,1.51470005512238,0.0,,0.0,0.0,0.0,0.0,,1.0,1.25107300281525
-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%2C1H3,3.05996179580688,-0.392585426568985,15.9997510910034,1.96998369693756,1.04144847393036,6.09418296813965,296.192992210388,7.12089204788208,1.39559316635132,1.34899568557739,5.52881288528442,26.8723449707031,86.99,25.9925518035889,0.0593535155057907,-0.117039069533348,0.0450731180608273,6.89726161956787,13.6243925094604,0.64108020067215,-2.66849994659424,170.500106811523,0.0,0.0,,0.92028933763504,0.308796972036362,1.0,0.691203057765961,4.32777738571167
-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%2C1-5H3,2.23682713508606,-0.244727745652199,14.0051031112671,1.2901850938797,1.28525996208191,5.86419773101807,270.22999382019,10.3774175643921,1.47128522396088,0.725323855876923,5.72187232971191,23.079963684082,27.96,24.1632976531982,0.165028631687164,-0.158543229103088,0.0308950785547495,3.27389073371887,13.9604425430298,0.900179088115692,3.22140002250671,27.1551418304443,0.0,0.0,27.9599990844727,0.0,0.0386349037289619,0.0,0.961365103721619,3.46250462532043
-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%2C1-2H3,2.88491129875183,-0.329440176486969,34.969856262207,1.86367797851562,1.94238328933716,5.09342575073242,398.082989692688,5.29046010971069,2.34762477874756,0.98779582977295,5.48134803771973,49.3350105285645,66.12,35.3342971801758,0.29700893163681,-0.28104293346405,0.0373551845550537,10.0921936035156,15.3218173980713,1.00164437294006,2.30010008811951,149.13151550293,0.0,0.0,,0.111111111938953,0.206689670681953,2.0,0.793310344219208,4.33819580078125
-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%2C1-5H3,3.28390169143677,-0.324989348649979,15.9979448318481,2.03958749771118,1.81360375881195,8.06584358215332,394.280990600586,5.12569618225098,2.34572005271912,0.955175757408142,6.33039903640747,35.1778411865234,74.94,36.5707473754883,-0.0151806613430381,-0.102268852293491,0.0342544354498386,4.62200021743774,18.7400798797607,1.89100027084351,2.26399993896484,65.8776245117188,0.0,0.400594353675842,,0.0,0.0875132754445076,1.0,0.912486732006073,4.82290697097778
-InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,1.79952001571655,-0.348256319761276,31.9720726013184,1.24403214454651,1.5284651517868,4.76470565795898,297.192994117737,6.93268918991089,1.51105725765228,0.64859277009964,4.11839818954468,33.6772689819336,87.14,31.4720516204834,-0.213711097836494,0.20729586482048,0.0476157106459141,4.32963848114014,11.3666276931763,1.05971682071686,2.63299989700317,187.179321289062,0.0,0.0,87.1399993896484,0.595275402069092,0.323859304189682,2.0,0.676140666007996,2.9913158416748
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.102062076330185,-0.405012279748917,15.9949159622192,0.0,0.626202881336212,2.66666674613953,88.0649976730347,0.0495062507688999,0.272406101226807,0.0,1.34468424320221,7.77446889877319,20.23,6.33209180831909,-0.0126671520993114,0.000635935924947262,0.0306193716824055,0.0,4.73167085647583,0.525750935077667,0.222499996423721,38.9705657958984,0.0,0.0,20.2299995422363,0.0,0.115223579108715,0.0,0.884776413440704,0.999393343925476
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,1.82686865329742,-0.277196317911148,31.972677230835,1.01926302909851,1.90344846248627,2.53439998626709,200.181998252869,0.546564519405365,2.20140957832336,0.72777646780014,2.05598664283752,22.3421745300293,99.1,19.0563793182373,-0.0144954202696681,-0.0335677973926067,0.04134401679039,1.65096366405487,9.81225776672363,1.72354829311371,0.739300012588501,69.4367294311523,0.0,0.0,,0.0,0.164296984672546,1.0,0.835703015327454,2.98600840568542
-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,2.38159418106079,-0.386504948139191,16.0068874359131,1.62139940261841,1.31305491924286,3.16534781455994,292.157992362976,8.56674385070801,1.70420050621033,0.926616668701172,,27.4212837219238,131.36,26.6567363739014,-0.251307457685471,-0.146527543663979,,15.1241436004639,11.0940160751343,0.687337934970856,-2.92689990997314,,0.0,0.0,127.449996948242,2.4663667678833,,1.0,,3.44985365867615
-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%29,1.22511601448059,,,0.715298771858215,0.9360431432724,3.25,218.103995323181,0.218275845050812,1.07178688049316,0.334464758634567,3.75270128250122,20.9523086547852,135.72,19.0445117950439,0.0228537023067474,0.0647455826401711,0.0359982177615166,5.45069169998169,8.12933444976807,0.46669140458107,0.467200011014938,79.5109939575195,0.0,0.0,112.360000610352,2.07621812820435,0.195270851254463,4.0,0.804729163646698,2.02767515182495
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,5.14186000823975,-0.310667276382446,31.9730739593506,3.25746941566467,3.26287221908569,6.22222232818604,247.215999603271,0.807841420173645,5.44970560073853,2.11401557922363,3.27202892303467,34.4548568725586,86.71,34.3120613098145,0.20266580581665,-0.098823457956314,0.0222966242581606,0.25,12.2131633758545,2.09599328041077,0.898800015449524,45.1165657043457,1.0,0.0,86.7099990844727,0.0,0.0848048850893974,1.0,0.915195107460022,6.1216926574707
-InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,2.43786215782166,-0.358193814754486,31.9728298187256,1.69425964355469,1.33779466152191,4.34567880630493,316.252994537354,0.821198463439941,1.52228581905365,0.939475119113922,3.90747880935669,32.9456062316895,110.53,35.3634338378906,-0.0595823004841805,-0.00379008566960692,0.0436290316283703,5.63006162643433,12.245964050293,0.790209114551544,0.906199991703033,110.436531066895,0.0,0.0,107.699996948242,1.5,0.170892745256424,2.0,0.829107284545898,3.73855066299438
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,3.07140851020813,-0.355053573846817,31.9730739593506,1.79480946063995,4.25147008895874,4.59183692932129,217.167000770569,1.09369766712189,3.88547134399414,0.954594135284424,2.69021415710449,32.5893135070801,118.25,30.6388301849365,0.239044800400734,-0.154271006584167,0.0425775237381458,0.0,9.70916080474854,2.26160097122192,1.04579997062683,122.10311126709,1.0,0.5,118.25,0.0,0.271715998649597,0.0,0.728284001350403,6.72856330871582
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.597213566303253,-0.266930758953094,31.972677230835,0.150000005960464,0.212132036685944,0.979591846466064,96.1140003204346,0.123763240873814,0.224999994039536,0.0,1.19793713092804,12.847728729248,63.19,8.33452606201172,0.0383092723786831,-0.00447946460917592,0.0448986813426018,0.0,4.20306777954102,0.150000005960464,0.351799994707108,35.166202545166,0.0,0.0,63.189998626709,0.0,0.124089352786541,0.0,0.875910639762878,0.956023514270782
-InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,1.15537774562836,-0.279642194509506,14.0070991516113,0.664107263088226,0.330944657325745,6.22222232818604,190.144996643066,1.09683728218079,0.378841519355774,0.312156647443771,2.24891495704651,16.7999401092529,97.78,16.1632976531982,0.137566208839417,-0.115240670740604,0.0649457573890686,0.825481832027435,8.37831497192383,0.252519905567169,1.04729998111725,88.9168930053711,0.0,0.0,97.7799987792969,0.0,0.188038617372513,0.0,0.811961352825165,1.8179452419281
-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%2C1-4H3,2.90082335472107,-0.316324681043625,15.9979372024536,1.89997231960297,1.03025674819946,15.7526750564575,328.237991333008,5.24043655395508,1.02661406993866,1.04085147380829,4.91681337356567,29.0978755950928,52.6,26.9925518035889,0.124197535216808,-0.0349373295903206,0.0283766184002161,1.06664621829987,17.6871891021729,0.526099443435669,-2.28920006752014,81.7543106079102,0.0,0.142857149243355,52.5999984741211,0.142857149243355,0.122906677424908,2.0,0.877093315124512,5.05840015411377
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,2.02002215385437,-0.192789793014526,34.9729766845703,1.01001107692719,2.38675689697266,2.02040815353394,295.33599281311,13.5048904418945,3.18857359886169,0.458130538463593,2.53229212760925,54.4726943969727,45.82,25.0318050384521,-0.0752719342708588,-0.122439339756966,0.0170113425701857,9.1254653930664,9.93317699432373,0.801852881908417,3.67490005493164,0.0,0.0,0.0,34.1399993896484,0.5,0.0,2.0,1.0,3.62600493431091
-InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,2.89336085319519,-0.325779736042023,31.9720726013184,2.03223919868469,1.13754570484161,4.26035499572754,286.250995635986,4.39489316940308,1.55003809928894,1.24576437473297,2.50967383384705,29.7566547393799,95.8,28.3329582214355,0.360644429922104,-0.303841650485992,0.0498020127415657,4.70796251296997,12.2235727310181,0.657960414886475,2.09640002250671,121.238708496094,0.0,0.0,,0.0,0.197906941175461,0.0,0.802093088626862,3.97399973869324
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,2.68509030342102,-0.363728672266006,34.9729766845703,1.65385806560516,1.85770428180695,3.02972650527954,313.373991966248,8.514723777771,3.40512537956238,0.713439524173737,1.80137038230896,55.3382377624512,12.53,27.4228706359863,0.0288239698857069,-0.0950807183980942,0.0196401719003916,1.5,11.7239799499512,2.92533493041992,2.91799998283386,26.0581607818604,0.0,0.0,,0.0,0.0523051619529724,0.0,0.947694838047028,3.06044721603394
-InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,2.59409713745117,-0.293629437685013,31.9726791381836,1.21840238571167,1.48969662189484,5.47919130325317,281.187996864319,1.99261450767517,2.05764985084534,0.812628924846649,3.4040629863739,33.4615631103516,82.67,32.4831008911133,0.405420958995819,-0.176020309329033,0.0308960415422916,1.89484846591949,13.1371536254883,0.891286194324493,1.41159999370575,42.621898651123,1.0,0.5,82.6699981689453,0.0,0.0684103071689606,1.0,0.931589722633362,3.67634153366089
-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%2C1-2H3,3.43300366401672,-0.31006520986557,34.9688529968262,2.23324537277222,1.99712836742401,8.77198314666748,480.743987083435,12.7677583694458,2.18428802490234,1.20035684108734,4.11599731445312,50.2622680664062,71.35,42.8561096191406,-0.0672165527939796,0.291839957237244,0.0296071786433458,10.8246412277222,19.5999984741211,1.20931839942932,3.5731999874115,99.471092224121,0.0,0.200000002980232,71.3499984741211,0.0,0.123795501887798,1.0,0.876204490661621,5.33173513412476
-InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,3.73289752006531,-0.376771479845047,15.9969310760498,2.50396299362183,2.52641367912292,5.04166650772095,312.238991737366,9.87279224395752,2.84829187393188,1.29267776012421,3.60876870155334,27.3234062194824,39.44,28.6604595184326,0.0590870305895805,-0.121481396257877,0.0283547006547451,5.31624794006348,15.8266744613647,1.86685609817505,3.1421000957489,54.4375839233398,,0.25,39.439998626709,0.0,0.0746766850352287,,0.92532330751419,5.44218969345093
-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%29,2.73677349090576,-0.325787425041199,31.9720726013184,1.86054420471191,1.26727521419525,4.11033010482788,302.249995231628,0.969437181949615,1.64169728755951,1.09915542602539,2.09041857719421,31.5311241149902,106.78,31.8893566131592,0.343611121177673,-0.302956193685532,0.0477666147053242,4.70796251296997,12.2741861343384,0.62724781036377,0.984600007534027,126.875633239746,0.0,0.0,,0.111111111938953,0.191429823637009,1.0,0.808570146560669,3.94584107398987
-InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,1.14014768600464,-0.348469316959381,34.9693794250488,0.666793763637543,0.527670443058014,3.96000003814697,201.567995071411,0.937023997306824,0.615215361118317,0.308752596378326,1.41196203231812,23.6216793060303,49.66,16.9482917785645,-0.0744911357760429,0.0461551249027252,0.0407958924770355,2.00414514541626,8.45307636260986,0.330037713050842,0.967999994754791,98.1453170776367,0.0,0.0,49.6599998474121,0.125,0.212534800171852,1.0,0.787465214729309,1.84429216384888
-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%29,1.06239056587219,-0.33541065454483,34.970157623291,0.713097870349884,1.16583096981049,3.59183669090271,223.017994880676,3.32734084129333,0.832568526268005,0.335849225521088,1.90546131134033,30.9199523925781,35.83,19.0664920806885,0.164931923151016,-0.107838593423367,0.0357423238456249,2.40685200691223,9.34147834777832,0.670190572738647,1.82410001754761,77.5330047607422,,0.0,35.8300018310547,0.0,0.163244336843491,,0.836755633354187,2.27131295204163
-InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,1.80428862571716,-0.226934418082237,14.0050954818726,1.12569379806519,0.669819056987762,3.26326751708984,210.174995422363,0.141300812363625,0.824690282344818,0.595653831958771,4.50176095962524,18.079963684082,37.81,19.9971122741699,0.118533045053482,-0.0335477255284786,0.0339282415807247,3.92513632774353,9.85009288787842,0.481305956840515,0.375900000333786,41.9111709594727,0.0,0.0,,0.0,0.0800090730190277,0.0,0.91999089717865,2.61090803146362
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,2.05148530006409,-0.364863455295563,34.9688529968262,1.33353197574615,1.05579257011414,4.26666688919067,249.611993789673,2.64420127868652,1.60421061515808,0.709822356700897,3.02247405052185,27.6216793060303,29.54,21.446569442749,0.0738404244184494,-0.0806569904088974,0.0288572274148464,3.30192732810974,11.9580812454224,0.445908010005951,1.62609994411469,36.2535934448242,0.0,0.0,29.5400009155273,0.0,0.0699867606163025,1.0,0.930013239383698,3.04065036773682
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,1.07918167114258,-0.371994137763977,15.9982624053955,0.628866016864777,0.435097366571426,3.96000003814697,180.121995925903,0.31360000371933,0.557734251022339,0.280694365501404,1.6912008523941,16.268913269043,67.84,15.4948320388794,-0.0213297419250011,0.0125794867053628,0.0474544912576675,2.40685200691223,8.31918334960938,0.316794484853745,-0.560000002384186,88.4177017211914,0.0,0.0,67.8399963378906,0.0,0.195772081613541,0.0,0.804227888584137,1.58411419391632
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.0,-0.330672234296799,34.9698524475098,0.0,0.909124553203583,2.66666674613953,138.936996459961,0.808021187782288,0.274969905614853,0.0,0.895367920398712,23.9744453430176,40.13,10.5676584243774,-0.135374665260315,0.0808032751083374,0.0297390017658472,0.0,5.12324857711792,1.57687592506409,0.898899972438812,91.6397705078125,0.0,0.0,37.2999992370605,0.5,0.328761547803879,1.0,0.671238481998444,0.698866784572601
-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%2C1-2H3,2.32110929489136,-0.28439337015152,34.9710578918457,1.30274033546448,1.1301417350769,5.37890625,345.46099281311,8.22198295593262,1.66108536720276,0.725354433059692,3.41657066345215,51.8865509033203,54.57,36.5924949645996,0.51184868812561,-0.223836541175842,0.0396308898925781,3.14734530448914,13.4294443130493,0.666405558586121,2.86739993095398,99.3588409423828,1.0,1.5,54.5699996948242,0.0,0.143287569284439,1.0,0.856712400913239,3.21914744377136
-InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,4.81633806228638,-0.381221443414688,31.9730739593506,2.80532360076904,2.41969585418701,5.7362961769104,374.294996261597,0.833386421203613,3.93861365318298,1.55746257305145,3.84462690353394,43.7022590637207,192.81,41.7238388061523,0.681259274482727,-0.659790098667145,0.0491649657487869,5.50270652770996,15.1983518600464,1.09137368202209,-0.912899971008301,202.636245727539,0.0,0.090909093618393,,1.42381393909454,0.271783739328384,3.0,0.728216290473938,5.91994714736938
-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%29,1.68989014625549,-0.351432591676712,16.0000019073486,1.01620769500732,0.78269076347351,7.19999980926514,276.162993431091,0.004802490118891,0.855425953865051,0.507524609565735,3.66822957992554,25.592321395874,126.66,23.4911079406738,-0.0141092110425234,0.10906533151865,0.0501969642937183,5.09290552139282,11.599401473999,0.497386634349823,-0.069300003349781,187.077926635742,0.0,0.0,122.209999084473,1.19526600837708,0.369696080684662,2.0,0.630303919315338,2.75942301750183
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.847333788871765,-0.415140688419342,15.9987049102783,0.577868759632111,0.260428100824356,9.91735553741455,168.106995582581,1.57904350757599,0.207299575209618,0.225805878639221,2.87797164916992,15.3234071731567,38.69,13.6604595184326,-0.18301248550415,0.262769639492035,0.0307617392390966,0.333333343267441,8.95394420623779,0.349240839481354,-1.25660002231598,32.1811180114746,0.0,0.333333343267441,38.689998626709,0.0,0.0686710402369499,0.0,0.93132895231247,1.61673283576965
-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%29,7.09108352661133,-0.408161848783493,16.0073947906494,4.05721950531006,4.62308788299561,11.2753019332886,654.389983177185,2.79157257080078,6.98407697677612,2.88252711296082,7.91839408874512,60.4280853271484,235.44,59.1438407897949,-0.0931890979409218,-0.405393540859222,0.0439443476498127,10.5487842559814,29.2009086608887,2.96679353713989,-1.67079997062683,251.824279785156,0.0,1.42467141151428,,3.47503423690796,0.2853082716465,2.0,0.714691698551178,9.67719078063965
-InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,5.55687665939331,-0.361250221729279,15.9983177185059,3.8485734462738,3.52833533287048,9.43638515472412,420.337988853455,11.5600004196167,4.37460660934448,2.95050573348999,6.55891227722168,36.3234062194824,35.53,36.6604614257812,0.0370870716869831,-0.0235387235879898,0.022657785564661,9.34417724609375,23.7349700927734,2.27511954307556,3.40000009536743,53.3730506896973,0.0,0.200000002980232,,0.0,0.0654196217656136,1.0,0.934580385684967,8.08390712738037
-InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,3.93330073356628,-0.309645444154739,34.9688529968262,1.57692515850067,2.24634003639221,4.56599283218384,296.610997200012,6.08510208129883,3.47556567192078,1.187131524086,4.22416973114014,40.8942909240723,100.3,35.3296318054199,0.52204954624176,-0.417665988206863,0.0372704267501831,1.31037068367004,13.5185022354126,1.45091605186462,2.46679997444153,41.5759201049805,1.0,1.5,,0.0,0.0664153099060059,0.0,0.933584690093994,5.00952100753784
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,1.03326463699341,-0.260433107614517,15.9969205856323,0.586029410362244,0.488132447004318,1.20982992649078,144.08499622345,0.636165738105774,0.624801576137543,0.228284925222397,2.2630763053894,13.3234071731567,43.37,13.3283681869507,0.191299796104431,-0.194822862744331,0.0598866753280163,4.24264049530029,5.53414583206177,0.227670907974243,0.797599971294403,174.013809204102,0.0,0.0,,0.25,0.479390829801559,2.0,0.520609200000763,1.5522872209549
-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%29,1.92209410667419,-0.249933585524559,34.9710578918457,1.02991676330566,0.887323915958405,3.49519896507263,270.485994338989,6.10781812667847,1.20024490356445,0.569130718708038,1.81140983104706,40.5782127380371,53.93,24.1846942901611,0.332010716199875,-0.30659219622612,0.0410077385604382,3.72966551780701,10.3129959106445,0.611441671848297,2.47140002250671,40.7327117919922,0.0,0.0,,0.0,0.0775441378355026,0.0,0.922455847263336,2.69405269622803
-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%2C1-3H3,2.16137981414795,-0.386293739080429,34.9688529968262,1.42522156238556,1.84209561347961,4.4963264465332,273.637993812561,3.33573698997498,1.96670854091644,0.809523463249207,3.01131987571716,29.5671863555908,50.94,24.4747428894043,-0.0145787950605154,0.0407898910343647,0.0417662002146244,2.10257887840271,12.9066362380981,1.86937499046326,1.8264000415802,48.4304161071777,0.0,0.0,,0.0,0.0896728560328484,0.0,0.910327136516571,3.51350402832031
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,1.25079143047333,-0.325478762388229,15.9959211349487,0.765044212341309,0.984261572360992,3.27272725105286,178.125995635986,6.40596103668213,1.09240770339966,0.35068091750145,3.70330786705017,15.9089260101318,41.82,15.3286466598511,0.203986078500748,-0.0866204723715782,0.0388388521969318,4.61053943634033,8.95737648010254,0.5357546210289,2.53099989891052,99.7433624267578,0.0,0.0,41.8199996948242,0.0,0.210453525185585,0.0,0.789546489715576,2.15657901763916
-InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,3.31338143348694,-0.310033977031708,34.9688529968262,2.07508087158203,1.71170926094055,7.25925922393799,397.731989860535,11.2540121078491,2.17175650596619,1.06729102134705,5.35130596160889,40.3961486816406,59.32,35.7783813476562,-0.0447267293930054,0.105105876922607,0.0307768266648054,9.47431087493896,17.54345703125,1.041219830513,3.35470008850098,110.226661682129,0.0,0.200000002980232,59.3199996948242,0.0,0.154523372650146,1.0,0.845476627349854,4.89270734786987
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.495680689811707,-0.322435289621353,34.9693794250488,0.0,0.189651370048523,6.0,138.445998191833,0.254722088575363,0.242444276809692,0.0,0.949411630630493,22.6865749359131,73.0,16.836332321167,0.0410176515579224,-0.136529713869095,0.0749767050147057,0.0,4.52193832397461,0.323007196187973,-0.504700005054474,181.745391845703,1.0,0.0,67.3399963378906,1.5,0.47160467505455,1.0,0.528395295143127,0.817658960819244
-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%2C1-3H3,6.32731533050537,-0.321443617343903,31.9743137359619,4.08583784103394,3.61812400817871,5.68047332763672,303.305000305176,7.23018312454224,5.33788919448853,1.85509049892426,2.63052797317505,43.5826110839844,110.96,40.3139381408691,0.170600742101669,-0.111669637262821,0.0251162592321634,0.333333343267441,14.2630929946899,2.46305584907532,2.68889999389648,8.71310043334961,1.0,0.5,110.959999084473,0.0,0.0143666779622436,0.0,0.985633313655853,8.20161628723145
-InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,0.4094018638134,-0.338923841714859,30.9745693206787,0.181055873632431,0.166378632187843,9.14285755157471,161.008997917175,1.8722448348999,0.137022063136101,0.0934911370277405,1.25022184848785,19.8827476501465,129.74,18.8811492919922,-0.163007602095604,0.321017652750015,0.0784286633133888,0.0,5.24350690841675,0.387556940317154,-1.36829996109009,286.929748535156,1.0,0.0,116.669998168945,2.58640933036804,0.763270199298859,2.0,0.236729770898819,0.753125965595245
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,1.12474882602692,-0.386317282915115,15.9982604980469,0.644570469856262,1.32165634632111,2.49307489395142,152.107995986938,2.68238878250122,1.55267477035522,0.211075142025948,2.35234570503235,13.5489377975464,40.46,12.6641836166382,-0.00136778992600739,0.0017636037664488,0.0456062108278275,1.65096366405487,7.62647819519043,1.46125411987305,1.63779997825623,106.15943145752,0.0,0.0,40.4599990844727,0.200000002980232,0.275717705488205,0.0,0.724282324314117,1.78814971446991
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.718813240528107,-0.323234558105469,16.0168724060059,0.427555739879608,0.43682649731636,2.21453285217285,146.084997177124,2.391352891922,0.44450169801712,0.120613142848015,2.43313646316528,13.6289024353027,97.86,12.6054878234863,-0.0179443098604679,-0.0474402830004692,0.0493197441101074,1.65096366405487,5.65046167373657,0.281375914812088,-1.54639995098114,41.7046432495117,0.0,0.0,86.1800003051758,0.5,0.122510261833668,2.0,0.877489745616913,1.25118947029114
-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,2.04089665412903,-0.228324994444847,34.969856262207,1.48363316059113,1.26994800567627,3.99583768844604,295.101994514465,5.09766101837158,1.31172931194305,0.844115853309631,2.4140100479126,41.8766670227051,51.75,32.5745506286621,0.0960194766521454,-0.0200872048735619,0.0415754429996014,1.32180213928223,10.9784440994263,0.8663010597229,2.25780010223389,55.421516418457,0.0,0.0,51.75,0.5,0.0942644998431206,2.0,0.905735492706299,3.33471846580505
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,1.15470051765442,-0.181186482310295,119.902191162109,0.666666686534882,0.0,14.222222328186,72.0659980773926,,0.0,0.0,,115.686866760254,0.0,18.0,0.0,0.0,,0.0,10.3923044204712,0.0,,,0.0,0.0,0.0,0.0,,0.0,,2.0
-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%2C1-4H3,3.76619219779968,-0.369983077049255,15.9959239959717,2.85960912704468,3.44332981109619,2.60302448272705,248.195993423462,6.33327579498291,4.40237998962402,1.70617842674255,2.85730981826782,21.5489387512207,18.46,23.3283672332764,-0.1067750826478,0.132175609469414,0.0299195647239685,1.77103018760681,13.1090250015259,1.58112061023712,2.51659989356995,13.2996301651001,0.0,0.333333343267441,,0.0,0.0236168373376131,0.0,0.97638314962387,5.44647932052612
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,1.94427692890167,-0.308454602956772,31.9750728607178,1.28772461414337,2.79835605621338,5.32544374465942,228.348003387451,9.95907402038574,2.04103374481201,0.840137720108032,1.69484126567841,37.2309875488281,121.26,24.8040046691895,0.0841490626335144,0.00510031124576926,0.0236091185361147,0.333333343267441,10.4639129638672,1.02779829502106,3.15580010414124,3.71100640296936,0.0,0.0,121.26000213623,0.0,0.00829148758202791,0.0,0.991708517074585,4.20304012298584
-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%29,1.83155691623688,-0.325537025928497,15.9959230422974,0.696482062339783,1.09283721446991,3.76923084259033,204.143995285034,3.44325137138367,1.8691246509552,0.450664043426514,2.47249722480774,18.268913269043,45.06,17.8272018432617,0.221973538398743,-0.104654677212238,0.0426264852285385,4.38093566894531,10.4045896530151,0.677049815654755,1.8555999994278,82.5748596191406,0.0,0.0,45.060001373291,0.0,0.164520934224129,0.0,0.835479080677032,2.31221318244934
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,0.858450591564178,,,0.466823786497116,0.551549732685089,2.72108840942383,176.086996078491,1.07391774654388,0.561210513114929,0.211075484752655,2.43978047370911,16.8178520202637,111.97,15.1034860610962,0.0233176965266466,-0.0592423751950264,0.0616195015609264,3.14734530448914,6.42857313156128,0.312949061393738,-1.03629994392395,135.255874633789,0.0,0.0,97.4599990844727,1.30139529705048,0.353387296199799,3.0,0.646612703800201,1.4763765335083
-InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,2.66158413887024,-0.367441564798355,34.970157623291,1.52466058731079,1.22619640827179,4.5,283.072993278503,4.38023042678833,1.72813856601715,1.00441408157349,4.88825368881226,35.9199523925781,27.05,25.3985843658447,0.0162620153278112,0.082661084830761,0.0346226133406162,3.14734530448914,12.2526407241821,0.677426218986511,2.0929000377655,27.7262077331543,0.0,0.0,,0.0,0.0450762137770653,0.0,0.954923808574677,3.65130186080933
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,-0.193793177604675,34.9693794250488,0.0,0.0,0.0,59.4749984741211,1.00400400161743,0.0,0.0,0.710924386978149,10.7127532958984,0.0,3.95173740386963,-0.00265132472850382,0.0,0.0275636222213507,0.0,2.41835045814514,0.0,1.00199997425079,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,1.3675183057785,,,0.900191307067871,0.584611296653748,1.91999995708466,166.114995956421,0.00217155995778739,0.79638934135437,0.399133712053299,3.11046314239502,14.9089260101318,45.82,15.2731170654297,-0.0162229556590319,-0.0115078771486878,0.0302119590342045,2.38110160827637,6.80516195297241,0.257319629192352,-0.0465999990701675,0.0,0.0,0.0,34.1399993896484,0.5,0.0,2.0,1.0,1.96331775188446
-InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,1.3986439704895,,,0.644287526607513,0.419836312532425,3.81096410751343,212.192997932434,0.266359210014343,0.503469109535217,0.269269406795502,1.63891994953156,23.3421745300293,98.64,21.3062553405762,0.0412155240774155,0.0456386096775532,0.0525894835591316,1.19055080413818,8.47770118713379,0.301312297582626,0.516099989414215,80.8330917358398,0.0,0.0,,0.0,0.169990539550781,0.0,0.830009460449219,2.16759896278381
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,2.00220584869385,-0.167001381516457,34.9739570617676,1.00110292434692,2.77899146080017,1.5625,284.783992767334,13.0725631713867,3.65978360176086,0.45367643237114,2.8424129486084,58.2765197753906,0.0,23.7104244232178,-0.0946522802114487,-0.0473261401057243,0.0107759730890393,9.1254653930664,9.80336093902588,0.85042005777359,3.61560010910034,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0044116973877
-InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,2.63299870491028,-0.33505117893219,31.9720726013184,1.57254135608673,1.39180076122284,8.6982250213623,456.244990348816,2.77222490310669,1.88547956943512,0.821957111358643,5.02628898620605,49.9971656799316,157.68,47.0432205200195,0.988088190555573,-0.931849837303162,0.0527061820030212,7.98217487335205,15.658763885498,0.827982544898987,1.66499996185303,195.555572509766,0.0,0.382096260786057,154.190002441406,1.42381393909454,0.276069909334183,3.0,0.723930060863495,3.87954211235046
-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%2C1-2H3,3.28058481216431,-0.31004136800766,34.9688529968262,2.18721675872803,2.65281128883362,6.53333330154419,430.703988075256,15.3914985656738,2.64596772193909,1.15254080295563,4.0169563293457,45.9022827148438,59.32,38.523738861084,-0.0640037804841995,0.162132665514946,0.0321753323078156,7.59643507003784,17.4452991485596,1.72739160060883,3.92319989204407,142.334869384766,0.0,0.200000002980232,59.3199996948242,0.0,0.204429134726524,1.0,0.795570850372314,5.42592525482178
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.681525647640228,-0.178569987416267,34.9701538085938,0.59917026758194,0.436435788869858,1.79999995231628,142.971996307373,4.58302450180054,0.344206035137177,0.125988155603409,2.04138422012329,23.4255065917969,0.0,11.9034748077393,-0.00233003846369684,-0.00136178592219949,0.028698293492198,0.333333343267441,5.57718801498413,0.377964466810226,2.14079999923706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.30749583244324
-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%29,1.41685914993286,-0.348562806844711,34.9708557128906,1.00280737876892,1.36522090435028,3.5,262.454993247986,2.44296908378601,1.24924266338348,0.445324182510376,1.83099579811096,40.4616661071777,49.36,22.1835803985596,-0.194338232278824,0.164240017533302,0.0263435188680887,5.79836463928223,9.89744091033936,0.720471560955048,1.56299996376038,115.665618896484,0.0,0.0,46.5299987792969,0.5,0.248214825987816,1.0,0.751785159111023,2.64384078979492
-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%2C1-2H3,2.40124607086182,-0.332375556230545,34.9688529968262,1.60073208808899,1.03859579563141,5.99728393554688,355.671991348267,3.9338755607605,1.22557258605957,0.746604859828949,2.41262340545654,37.5306053161621,70.54,32.9411239624023,-0.152308851480484,0.277015149593353,0.0319631509482861,5.95735359191895,15.0645732879639,0.672832727432251,1.98339998722076,107.044540405273,0.0,0.608220219612122,,0.0,0.156343519687653,1.0,0.843656480312347,3.6948127746582
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,1.13416683673859,-0.327500313520432,14.003077507019,0.779039084911346,0.235702261328697,1.5,86.072998046875,5.01894426345825,0.25,0.117851130664349,1.58827877044678,7.35998821258545,27.64,7.16618537902832,-0.00447217142209411,-0.000343292398611084,0.0391351692378521,0.0,4.69023466110229,0.16666667163372,-2.24029994010925,14.1077146530151,0.0,0.0,26.0200004577637,0.0,0.0415088310837746,0.0,0.958491146564484,1.64982986450195
-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%29,1.00856387615204,-0.302514046430588,31.9728298187256,0.623534619808197,0.610434114933014,4.3878116607666,208.153997421265,0.52301824092865,0.623062372207642,0.313660830259323,2.51962542533875,23.9456043243408,112.86,25.1114349365234,0.0752434656023979,0.0536388121545315,0.0481382124125957,1.65096366405487,7.84846973419189,0.565622448921204,-0.723200023174286,85.6344223022461,0.0,0.0,110.029998779297,1.5,0.186600655317307,2.0,0.813399314880371,1.67259275913239
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.978095650672913,-0.346040546894073,15.9992876052856,0.57672393321991,0.50809121131897,3.27272725105286,184.105995178223,1.07039713859558,0.528737425804138,0.270205736160278,1.2820211648941,17.0978755950928,52.6,15.9925518035889,0.200271517038345,-0.0743746683001518,0.039303932338953,2.40685200691223,7.9423942565918,0.25,1.03460001945496,130.851028442383,0.0,0.142857149243355,52.5999984741211,0.142857149243355,0.285793840885162,2.0,0.714206159114838,1.72709548473358
-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%29,2.46102857589722,,,1.58153247833252,1.48486232757568,7.038733959198,428.686990737915,0.349281013011932,1.75102126598358,0.81821471452713,5.25209045410156,51.7134284973145,130.16,44.0287208557129,0.121464982628822,-0.0368135124444962,0.0310362260788679,6.48384094238281,14.9818801879883,1.25786304473877,0.591000020503998,116.102493286133,0.0,0.0,118.480003356934,2.19557762145996,0.171871408820152,4.0,0.828128576278687,3.72386336326599
-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%2C1-3H3,2.99976396560669,-0.375221908092499,15.9969339370728,1.84432637691498,1.82908844947815,7.33506965637207,348.271990776062,10.9322805404663,2.1013240814209,1.02273321151733,7.32092523574829,30.3234062194824,27.69,31.9925518035889,-0.0238341130316257,0.0377779640257359,0.0345606654882431,1.9222846031189,16.8516178131104,1.36241543292999,3.30640006065369,34.8866081237793,0.0,0.400594353675842,27.6900005340576,0.0,0.0526653751730919,0.0,0.94733464717865,4.55578422546387
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,1.15187275409698,,,0.591205477714539,0.94173264503479,2.25,202.983995437622,0.479002416133881,1.09986865520477,0.284130305051804,2.08645701408386,29.6944217681885,71.84,17.3427772521973,-0.0212455000728369,-0.033577099442482,0.0280558075755835,3.53277564048767,7.26354789733887,0.511299014091492,0.692099988460541,18.3194122314453,0.0,0.0,60.1599998474121,0.5,0.0505473054945469,2.0,0.949452698230743,1.90005350112915
-InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,2.69823408126831,-0.361758947372437,31.9720726013184,1.69896376132965,1.22102105617523,7.65052080154419,392.263993263245,0.080655999481678,1.68742859363556,0.9185471534729,4.42187738418579,40.9889869689941,157.68,41.7160797119141,0.59689736366272,-0.703916966915131,0.0492659956216812,5.03232908248901,15.699312210083,0.840790271759033,0.284000009298325,189.219177246094,0.0,0.360562384128571,,1.31037068367004,0.29023477435112,3.0,0.709765195846558,3.97224426269531
-InChI%3D1S%2FCClN%2Fc2-1-3,0.0,-0.235854759812355,34.9693794250488,0.0,0.0,0.0,61.4709987640381,0.38502025604248,0.0,0.0,7.78171069248934e-11,11.0727415084839,23.79,4.11792278289795,0.00706765288487077,0.0,0.0875321328639984,0.0,2.08110690116882,0.0,0.620500028133392,133.875015258789,0.0,0.0,23.7900009155273,0.0,0.615090787410736,0.0,0.384909212589264,0.0
-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%2C11H2,4.53839540481567,-0.239387154579163,27.9769287109375,3.46967554092407,2.27472257614136,4.26035499572754,288.267993927002,2.66864895820618,3.15866279602051,2.2895667552948,,29.5519638061523,30.71,29.3695545196533,0.0073405560106039,0.00651648081839085,,1.53261888027191,12.1555290222168,0.98254805803299,1.63359999656677,,0.0,0.0,,0.0,,0.0,,5.94784021377563
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.589121699333191,-0.207942187786102,12.1500825881958,0.335167527198792,0.179152488708496,1.79999995231628,96.0879974365234,3.66837406158447,0.174792468547821,0.0823979601264,1.83062148094177,8.0,0.0,8.0,0.0,0.0,0.0333030298352242,0.0,4.67120838165283,0.096225045621395,1.91530001163483,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.03527474403381
-InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,2.40588784217834,-0.314977467060089,34.9688529968262,1.60089433193207,1.15230226516724,5.28979587554932,289.632992744446,1.3149209022522,1.76410114765167,0.910751640796661,3.8591639995575,31.3961486816406,46.61,24.7786617279053,-0.0641415268182755,0.222382694482803,0.0252335984259844,4.25141477584839,13.5734367370605,0.462558060884476,1.1467000246048,72.977165222168,0.0,0.0,46.6100006103516,0.200000002980232,0.120322786271572,2.0,0.87967723608017,3.47140550613403
-InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,2.44198513031006,-0.325772821903229,31.9720726013184,1.7319929599762,0.842056930065155,3.99583768844604,250.21799659729,0.836676061153412,1.13996815681458,1.05641639232635,3.34240126609802,26.7566547393799,95.8,24.3329582214355,0.360099762678146,-0.304866284132004,0.046659529209137,3.74492192268372,11.2510347366333,0.453836262226105,0.914699971675873,106.776977539062,0.0,0.0,,0.0,0.189576238393784,0.0,0.810423791408539,3.67008090019226
-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%29,1.11445260047913,-0.333910256624222,34.970157623291,0.699345469474792,1.11230373382568,3.81096410751343,239.016994476318,2.78889989852905,0.889656066894531,0.341015696525574,1.65261781215668,32.6944198608398,45.06,20.7858657836914,-0.0297609008848667,0.108924016356468,0.0341002941131592,2.40685200691223,9.74972629547119,0.53787088394165,1.66999995708466,74.2734603881836,0.0,0.0,45.060001373291,0.0,0.164296254515648,0.0,0.835703730583191,2.42682385444641
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,2.15188241004944,-0.417630910873413,15.9979438781738,1.3444105386734,1.52066850662231,2.21453285217285,136.108996391296,0.430729687213898,1.88056206703186,0.915320217609406,1.69457316398621,11.7744693756104,20.23,11.3320922851562,-0.0120851658284664,-0.00141777843236923,0.0342285186052322,3.14734530448914,7.87793493270874,0.863500475883484,0.656300008296967,41.9245223999023,0.0,0.0,20.2299995422363,0.0,0.109999425709248,0.0,0.890000581741333,2.98719000816345
-InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,3.59452939033508,-0.309416651725769,34.971061706543,1.83714950084686,2.22813415527344,4.56599283218384,339.502995491028,13.7522306442261,3.04332137107849,1.00972270965576,4.00743722915649,55.5998229980469,82.48,38.3745613098145,0.329808801412582,-0.25175353884697,0.0361914448440075,3.30192732810974,13.6315879821777,1.41261446475983,3.70840001106262,30.862024307251,1.0,1.5,82.4800033569336,0.0,0.0490919500589371,0.0,0.950908064842224,4.97243309020996
-InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,2.00633978843689,-0.344735622406006,19.0012588500977,1.20643925666809,0.927522778511047,5.78566741943359,307.185991287231,5.93701934814453,1.21761894226074,0.56406170129776,4.01333427429199,29.4150581359863,41.82,27.0740013122559,0.0860730707645416,0.00443347822874784,0.0382112488150597,4.75006055831909,12.6327209472656,0.706757128238678,2.43659996986389,64.117790222168,0.0,0.0,41.8199996948242,0.0,0.0982758104801178,0.0,0.90172415971756,2.89777374267578
-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%29,1.67415964603424,-0.344065010547638,34.9688529968262,1.02911341190338,0.82417219877243,5.0,301.614992141724,2.27557229995728,0.906366407871246,0.438368439674377,2.62963938713074,33.9857559204102,61.69,26.4442329406738,0.21894645690918,-0.349236398935318,0.0495481714606285,6.37222766876221,11.2339496612549,0.539568066596985,1.50849997997284,183.030517578125,0.0,0.0,61.689998626709,0.25,0.318170249462128,1.0,0.681829750537872,2.74128437042236
-InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,1.92604613304138,-0.284390568733215,31.9720726013184,1.23251724243164,1.01815342903137,5.26446294784546,222.21199798584,3.92634224891663,1.47036910057068,0.858242869377136,4.04750680923462,23.9276924133301,91.26,21.0014228820801,0.381152480840683,-0.371913105249405,0.0364612899720669,1.5,11.5337657928467,1.55484712123871,1.9815000295639,21.3235607147217,0.0,0.0,,0.0,0.040723130106926,0.0,0.959276854991913,2.72152900695801
-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%2C1-5H3,2.18896913528442,-0.374831587076187,15.9979314804077,1.27129185199738,1.35819792747498,4.4963264465332,258.167993545532,0.750648975372314,2.019127368927,0.611510455608368,4.91000843048096,23.4578647613525,55.84,22.4911079406738,-0.046521820127964,0.33311465382576,0.0369995124638081,6.67872285842896,12.5967149734497,0.65088826417923,0.866400003433228,75.6126937866211,0.0,0.16666667163372,55.8400001525879,0.200000002980232,0.123399987816811,2.0,0.87660002708435,3.14649605751038
-InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,0.96049278974533,-0.325512439012527,15.9959230422974,0.639119148254395,0.40736648440361,5.77777767181396,206.139995574951,0.163296803832054,0.394677221775055,0.280723690986633,2.87814140319824,18.6289024353027,57.42,18.1595726013184,0.294630765914917,-0.179339334368706,0.0482262037694454,1.19055080413818,9.58385372161865,0.44160071015358,0.404100000858307,93.1988525390625,0.0,0.0,57.4199981689453,0.0,0.180908530950546,0.0,0.819091498851776,1.65579080581665
-InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,1.76651644706726,-0.296695500612259,34.9688529968262,1.22604632377625,2.02742528915405,4.26666688919067,272.56299495697,5.05395364761353,2.00426173210144,0.592036783695221,2.60567140579224,34.0465621948242,57.37,30.0952663421631,0.407260537147522,-0.195565566420555,0.046368382871151,1.65096366405487,12.2618455886841,1.76937770843506,2.24810004234314,87.6478271484375,1.0,0.5,57.3699989318848,0.0,0.14234584569931,1.0,0.85765415430069,3.19294619560242
-InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,3.21455359458923,-0.289559066295624,34.9688529968262,2.22136640548706,1.75826609134674,5.01925945281982,319.689992904663,3.12936091423035,2.29368257522583,1.28171324729919,3.97788190841675,33.1527061462402,54.5,29.308837890625,-0.0021117920987308,-0.0507647804915905,0.0414157472550869,0.685006737709045,14.2600069046021,0.928746819496155,1.76900005340576,75.7516555786133,0.0,0.0,,0.0,0.113063231110573,0.0,0.886936783790588,4.73718118667603
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,1.81282818317413,-0.334130376577377,34.9688529968262,1.19936168193817,1.11066746711731,6.04640102386475,350.614990234375,4.15303659439087,1.081822514534,0.543087422847748,2.13137221336365,39.6767501831055,71.48,31.0220146179199,-0.0518971160054207,0.075936384499073,0.0283801611512899,5.04042720794678,12.9284105300903,0.733419120311737,2.0378999710083,120.478515625,0.0,0.200000002980232,,0.5,0.194859236478806,1.0,0.805140793323517,3.10441184043884
-InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,1.07499957084656,-0.348026484251022,34.9701538085938,0.706988573074341,0.960093557834625,3.32409977912903,209.010994911194,2.88490223884583,0.797893106937408,0.341370403766632,1.8691577911377,29.559965133667,32.59,17.5679378509521,-0.00109663745388389,-0.022501839324832,0.0287960413843393,2.40685200691223,8.60137176513672,0.472573101520538,1.6985000371933,65.9130859375,,0.0,32.5900001525879,0.0,0.161760315299034,,0.838239669799805,2.21659779548645
-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%2C1-3H3,2.43346571922302,-0.31399068236351,19.0012626647949,1.55989801883698,1.31620895862579,7.57119989395142,389.223989486694,7.49719142913818,1.49905526638031,0.764832019805908,4.19458436965942,37.3239860534668,69.48,34.8451194763184,-0.061580378562212,0.0359046123921871,0.0329434797167778,5.81609010696411,15.9872226715088,0.684409618377686,2.73810005187988,52.6717376708984,0.0,0.57235711812973,69.4800033569336,0.0,0.0741272419691086,1.0,0.92587274312973,3.86300849914551
-InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,1.98200595378876,-0.400744020938873,15.9979457855225,1.24642074108124,0.963741898536682,3.81096410751343,190.140995979309,1.54604351520538,1.29813599586487,0.787663698196411,2.10001277923584,16.8544330596924,61.27,16.3292026519775,0.186295419931412,-0.198853492736816,0.0402021855115891,3.53277564048767,9.95490550994873,0.433186739683151,-1.24339997768402,71.1999893188477,0.0,0.0,,0.0,0.134186923503876,0.0,0.865813076496124,2.90400981903076
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,13.7110996246338,-0.322603464126587,31.9750823974609,11.2262506484985,6.58407163619995,8.0,362.311002731323,17.085823059082,11.3550128936768,12.0262660980225,3.2553699016571,57.9097175598145,171.32,55.9487342834473,0.397346585988998,-0.366467952728271,0.0242009777575731,0.0,16.7507877349854,4.38178062438965,4.13350009918213,34.9453163146973,2.0,1.44224953651428,171.320007324219,0.0,0.0523348711431026,0.0,0.94766515493393,13.5658483505249
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,2.69311714172363,-0.267477780580521,34.9710578918457,1.10713028907776,2.4761700630188,5.77777767181396,288.541995048523,5.79461193084717,3.21433639526367,0.616293370723724,2.59903597831726,46.4004707336426,45.61,25.0254306793213,0.101045526564121,-0.0436875633895397,0.0249042902141809,3.20884418487549,12.8436946868896,1.22461128234863,2.40720009803772,16.9558963775635,0.0,0.0,45.6100006103516,0.0,0.0312404818832874,1.0,0.968759536743164,3.87249732017517
-InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,2.1705105304718,-0.176254794001579,34.970157623291,1.30794787406921,1.19823515415192,3.44250011444092,295.087993621826,4.83911991119385,1.44020092487335,0.587034225463867,2.02959322929382,36.8654594421387,51.56,27.2881927490234,-0.0761639997363091,-0.050009161233902,0.0268988721072674,5.29643678665161,11.675443649292,0.571664392948151,2.19980001449585,8.491135597229,0.0,0.0,,0.0,0.0136735355481505,0.0,0.986326456069946,3.36758232116699
-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%29,2.70903849601746,,,1.62452936172485,2.14605331420898,4.9886622428894,328.220994949341,0.83192640542984,2.999183177948,0.939735293388367,2.49442744255066,35.2145195007324,163.42,34.9408378601074,-0.0313447676599026,0.0448005571961403,0.0310388561338186,6.35979080200195,13.5449914932251,1.35506510734558,-0.91210001707077,95.0836563110352,0.0,0.0,140.059997558594,3.1143274307251,0.162675276398659,6.0,0.837324738502502,3.63772749900818
-InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,3.14340925216675,-0.31130176782608,34.969856262207,2.2006471157074,2.27008318901062,5.51770114898682,371.133990287781,12.7513265609741,2.46572494506836,1.0022120475769,5.75445413589478,43.7489128112793,35.53,33.5639343261719,0.089429996907711,-0.0248885825276375,0.0312039125710726,5.31624794006348,16.1278419494629,1.76344215869904,3.57089996337891,64.0419616699219,,0.200000002980232,35.5299987792969,0.0,0.0977277681231499,1.0,0.90227222442627,4.81392240524292
-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%2C1-3H3,2.66143131256104,-0.387405514717102,34.9688529968262,1.82313895225525,3.23851037025452,4.73338222503662,285.648993492126,3.61190032958984,3.0693359375,1.1090407371521,4.15854215621948,30.5671863555908,50.94,25.4747428894043,-0.0216099880635738,0.0330466330051422,0.0400459989905357,0.333333343267441,13.8732557296753,2.06355404853821,1.90050005912781,42.7210540771484,0.0,0.0,,0.0,0.0715255737304688,0.0,0.928474426269531,4.57131814956665
-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%2C6H2,2.91507625579834,-0.342840045690536,34.970157623291,1.63957619667053,1.46335124969482,2.88000011444092,289.056993484497,0.765975058078766,2.32610321044922,1.09604012966156,3.84271860122681,37.0544090270996,49.17,27.4227561950684,-0.036921925842762,0.112313844263554,0.0440840125083923,1.65096366405487,11.7990818023682,0.781547605991364,0.875199973583221,37.2208442687988,0.0,0.5,,0.0,0.0731764137744904,0.0,0.926823616027832,3.77241659164429
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,2.09586048126221,,,1.16360104084015,2.21410799026489,4.0,265.141997337341,2.56128025054932,2.25105738639832,0.720294833183289,2.59195876121521,33.0105018615723,115.41,32.4600944519043,0.348315328359604,-0.233015611767769,0.0309513341635466,1.65096366405487,11.2868919372559,1.22706735134125,1.6003999710083,34.6783485412598,1.0,1.5,103.730003356934,0.5,0.0710205659270287,2.0,0.928979456424713,4.47626686096191
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,2.82641243934631,-0.26749187707901,31.9720726013184,1.89902973175049,0.930532336235046,3.59183669090271,194.193997383118,0.0965966433286667,1.62101149559021,0.932142496109009,1.97652459144592,21.2622108459473,45.61,18.1702175140381,0.13592617213726,-0.0589711889624596,0.0244505237787962,0.5,10.1073045730591,0.332189947366714,-0.310799986124039,26.9327011108398,0.0,0.0,45.6100006103516,0.0,0.0534925721585751,1.0,0.946507453918457,3.62861251831055
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,-0.125714510679245,78.9185180664062,0.0,0.0,,162.820997238159,3.31604099273682,0.0,0.0,0.810129880905151,62.6835975646973,0.0,12.5561504364014,0.031750425696373,0.0,0.0297142062336206,0.0,4.80909824371338,1.4578629732132,1.82099997997284,22.0140552520752,0.0,0.0,0.0,0.0,0.0757184252142906,0.0,0.924281597137451,0.0
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,1.04569065570831,-0.227811336517334,34.9720077514648,0.757674813270569,1.43480038642883,2.5,227.884994506836,6.71120834350586,1.4123170375824,0.24280709028244,1.85234868526459,42.2110023498535,12.89,19.1393203735352,-0.0379353202879429,0.115531235933304,0.0151340449228883,0.5,8.2148380279541,1.90415191650391,2.59060001373291,8.42339515686035,0.0,0.0,,0.0,0.0226041525602341,0.0,0.977395832538605,1.79692077636719
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,1.43757474422455,-0.243695974349976,31.9743118286133,0.721085786819458,1.66264796257019,9.58579921722412,336.334999084473,4.41924476623535,1.13448333740234,0.427973181009293,4.05900907516479,43.9210891723633,159.7,34.3384819030762,0.20611684024334,-0.0712106227874756,0.0368268042802811,1.17598414421082,15.0960817337036,1.16998076438904,2.10220003128052,97.4348678588867,0.0,0.16666667163372,159.699996948242,0.16666667163372,0.121523387730122,2.0,0.878476619720459,3.97332954406738
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.756208419799805,-0.38532742857933,15.9987030029297,0.424472123384476,0.367900490760803,2.21453285217285,144.08499622345,0.430204808712006,0.404318660497665,0.131597489118576,1.97392392158508,13.3234071731567,46.53,12.3283681869507,0.106573946774006,-0.161003842949867,0.0467076376080513,2.38110160827637,6.07311105728149,0.17838516831398,0.655900001525879,86.1106491088867,0.0,0.0,46.5299987792969,0.25,0.252175837755203,1.0,0.747824192047119,1.30935895442963
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,-0.14991594851017,34.9710578918457,0.0,0.0,,118.369997024536,2.6153359413147,0.0,0.0,0.809782207012177,27.1382598876953,0.0,8.85521221160889,0.0365601144731045,0.0,0.0306878555566072,0.0,3.97903060913086,0.841697573661804,1.6172000169754,20.6932125091553,0.0,0.0,0.0,0.0,0.0725431963801384,0.0,0.927456796169281,0.0
-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%29,2.12812280654907,-0.302525997161865,31.9720726013184,1.27753162384033,1.23224484920502,4.23140478134155,264.224996566772,1.02333450317383,1.48014712333679,0.815415441989899,3.21249914169312,28.1166439056396,106.35,29.893159866333,0.152023047208786,-0.183246836066246,0.040933009237051,2.60639142990112,11.0421352386475,0.870458662509918,-1.01160001754761,129.334045410156,0.0,0.0,106.349998474121,0.5,0.248964637517929,2.0,0.751035332679749,3.15368890762329
-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%2C1-4H3,3.13783168792725,-0.282065600156784,31.9730739593506,2.4225537776947,1.84358870983124,5.48960304260254,385.293992996216,12.4693737030029,2.78801798820496,1.64914071559906,5.28790044784546,46.6746520996094,97.63,35.5846214294434,-0.0663617625832558,0.26993465423584,0.0212780237197876,15.1628198623657,15.4648294448853,1.16746771335602,3.53119993209839,122.257957458496,0.0,0.0,,0.16666667163372,0.184787631034851,2.0,0.815212368965149,4.34520292282104
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,3.38137316703796,-0.204267740249634,34.9739570617676,1.95223665237427,4.48108768463135,1.5625,284.783992767334,17.3339004516602,6.42127370834351,0.998824298381805,2.06604957580566,58.2765197753906,0.0,23.7104244232178,-0.149364098906517,-0.0746820494532585,0.0105708846822381,9.1254653930664,10.2674617767334,1.30930733680725,4.16340017318726,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.8567099571228
-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%29,4.58054256439209,-0.335365861654282,34.9688529968262,3.05255317687988,2.31317949295044,4.15879011154175,331.718994140625,0.698060274124146,3.3968391418457,1.60999727249146,3.76611876487732,39.1094207763672,78.2,31.7864189147949,0.294597148895264,-0.258606433868408,0.0266654565930367,6.71446418762207,14.6855134963989,0.988576531410217,0.835500001907349,98.164810180664,0.0,0.0,,0.25,0.15732504427433,1.0,0.842674970626831,6.12692928314209
-InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,0.526973247528076,-0.34249871969223,15.9987077713013,0.200148522853851,0.224165916442871,6.1875,188.101996421814,0.0813390389084816,0.223265647888184,0.0807488411664963,2.89206528663635,17.7633590698242,110.56,15.5468530654907,0.0140708051621914,-0.213020637631416,0.0611055940389633,1.65096366405487,7.7986364364624,0.150623053312302,-0.285199999809265,199.217620849609,0.0,0.0,110.559997558594,0.25,0.391979038715363,0.0,0.608020961284637,1.00571620464325
-InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,1.92286026477814,-0.361399173736572,15.995922088623,1.19927704334259,1.93594992160797,3.0625,212.162994384766,4.85585308074951,2.15356278419495,0.683928191661835,2.75494360923767,18.5489387512207,40.46,18.6641845703125,-0.0228597111999989,0.000379105564206839,0.05336544662714,1.53261888027191,10.0132293701172,1.06573784351349,2.20359992980957,131.131896972656,0.0,0.0,40.4599990844727,0.100000001490116,0.261813402175903,0.0,0.738186597824097,3.17798519134521
-InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,1.32265496253967,-0.26040056347847,34.9693794250488,0.715730845928192,0.606863439083099,5.03999996185303,213.586996078491,0.221370249986649,0.84347414970398,0.528456151485443,3.67228674888611,24.5126934051514,69.19,18.6135902404785,0.350153028964996,-0.387172669172287,0.039050318300724,3.39504766464233,10.2603712081909,0.791864573955536,0.470499992370605,49.6862525939941,0.0,0.0,,0.0,0.0916466042399406,0.0,0.908353388309479,1.75650143623352
-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%2C1-2H3,3.59800577163696,-0.310028165578842,78.9193344116211,2.79886937141418,2.83225297927856,5.79561042785645,486.053990364075,13.3582935333252,3.18116474151611,1.34226477146149,4.1548867225647,117.199577331543,59.32,43.1319961547852,-0.00556599581614137,0.081038810312748,0.0269611459225416,7.59643507003784,18.6054344177246,2.54304909706116,3.65490007400513,102.296264648438,0.0,0.200000002980232,59.3199996948242,0.0,0.136950463056564,1.0,0.863049566745758,5.32317113876343
-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%2C1-2H3,2.40479063987732,,,1.59360158443451,1.29876804351807,5.25,333.160991668701,0.0331239998340607,1.8911052942276,0.937587320804596,2.96895241737366,33.0439605712891,120.9,28.9563312530518,0.0322883389890194,-0.0117731476202607,0.0225632395595312,6.08364343643188,13.0916547775269,0.641170024871826,-0.181999996304512,19.8803901672363,0.0,0.0,97.5400009155273,1.44224953651428,0.0330667831003666,4.0,0.966933190822601,3.28121733665466
-InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,4.34345674514771,-0.349231123924255,31.9730739593506,2.91153860092163,4.90544033050537,3.02958583831787,305.231998443604,3.32187080383301,4.91610479354858,2.15002489089966,2.62462162971497,40.3637847900391,123.04,40.1371078491211,0.44041919708252,-0.508147478103638,0.0437002032995224,4.24264049530029,12.8878450393677,2.5055718421936,1.82260000705719,142.006484985352,1.0,0.5,,0.25,0.21187050640583,2.0,0.788129508495331,8.28730201721191
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.474321842193604,-0.360429763793945,15.9949169158936,0.308288514614105,0.197177410125732,1.79999995231628,102.071997642517,0.127020955085754,0.155508920550346,0.0569202154874802,1.76636528968811,9.13445663452148,46.25,8.49827766418457,-0.00484593026340008,-0.00194008101243526,0.059483990073204,0.333333343267441,4.33396482467651,0.17076064646244,-0.356400012969971,94.3027038574219,0.0,0.0,46.25,0.0,0.296322911977768,0.0,0.70367705821991,0.893088161945343
-InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,2.80981612205505,-0.31495663523674,34.9693794250488,1.77165150642395,1.37785613536835,2.87970614433289,261.644995689392,1.99515628814697,2.3014349937439,1.07084047794342,2.46866989135742,33.5239028930664,76.54,25.1182308197021,0.0792026743292809,0.179964393377304,0.0294138453900814,4.42733764648438,10.6768608093262,0.646127700805664,1.41250002384186,81.4758377075195,0.0,0.0,,0.200000002980232,0.179052472114563,2.0,0.820947527885437,3.47922301292419
-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%2C1-3H3,2.27128291130066,-0.374778240919113,16.0062847137451,1.29280471801758,1.17084240913391,3.62130188941956,260.163993835449,0.810360014438629,1.79791593551636,0.69880086183548,3.53547978401184,23.8178520202637,59.08,24.0172805786133,-0.00527224410325289,0.303887844085693,0.0360979102551937,4.25141477584839,11.8807916641235,0.567105054855347,0.900200009346008,103.938194274902,0.0,0.16666667163372,,0.200000002980232,0.197337612509727,2.0,0.802662372589111,3.13614439964294
-InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,2.782062292099,-0.358425915241241,34.970157623291,1.86355423927307,2.42541885375977,3.36596059799194,285.064992904663,0.339073300361633,2.76627659797668,0.898856818675995,2.08285427093506,36.3344345092773,52.82,24.9000301361084,-0.0435420349240303,-0.00631338218227029,0.0401538498699665,4.83240985870361,12.2996616363525,1.19112622737885,0.582300007343292,126.023735046387,0.0,0.0,52.8199996948242,0.142857149243355,0.225528195500374,0.0,0.774471819400787,4.62678146362305
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.725598752498627,-0.36041197180748,15.9949169158936,0.430706411600113,0.69114488363266,1.70414197444916,112.086997032166,3.00363564491272,0.549603521823883,0.136375516653061,2.53621363639832,9.77446937561035,20.23,9.33209228515625,-0.0144942896440625,0.00738464342430234,0.0406124927103519,1.65096366405487,5.67926454544067,0.363210737705231,1.73310005664825,56.3760185241699,0.0,0.0,20.2299995422363,0.0,0.173997208476067,0.0,0.826002776622772,1.49049186706543
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,1.85645461082458,-0.303382873535156,14.0050935745239,1.37801265716553,0.835825800895691,2.20415234565735,198.163995742798,0.405641615390778,1.06333565711975,0.744451701641083,2.49088501930237,17.079963684082,64.93,18.6647415161133,-0.0116993337869644,-0.0403198376297951,0.050516851246357,5.5365195274353,8.64336585998535,0.488216191530228,-0.636900007724762,74.5146484375,0.0,0.0,,0.0,0.158462285995483,0.0,0.841537714004517,2.660893201828
-InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,1.08266484737396,-0.293244421482086,78.9183349609375,0.794103801250458,0.777153849601746,3.96000003814697,248.014995574951,0.692390382289886,0.640596330165863,0.357253581285477,1.83395254611969,59.5270042419434,41.57,21.5350666046143,-0.0171118266880512,0.130103036761284,0.0352866090834141,0.965489387512207,9.53707218170166,0.547590792179108,0.832099974155426,62.6286811828613,0.0,0.0,41.5699996948242,0.0,0.132510498166084,1.0,0.867489516735077,2.18402051925659
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,1.2160941362381,-0.349194437265396,15.9989643096924,0.584344267845154,0.464261829853058,3.515625,160.083995819092,0.00504099996760488,0.732688903808594,0.368961304426193,2.52155923843384,15.0978765487671,44.76,14.3246440887451,0.249255999922752,-0.252439826726913,0.035785648971796,2.38110160827637,7.57215070724487,0.414266437292099,-0.0710000023245811,74.5704803466797,0.0,1.19055080413818,44.7599983215332,0.0,0.172065168619156,1.0,0.827934861183167,1.58915197849274
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,2.06066012382507,-0.348017334938049,14.003077507019,1.45710682868958,1.70710682868958,1.79999995231628,98.0839977264404,4.32681608200073,2.06066012382507,0.5,1.5358624458313,8.35998821258545,0.0,8.66474056243896,0.0183147843927145,0.00603675283491611,0.0302427839487791,0.0,6.24264049530029,1.70710682868958,-2.08010005950928,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,2.91421365737915
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,-0.173516392707825,34.9720077514648,0.0,1.94381725788116,3.0,165.833995819092,5.75616073608398,0.0,0.0,0.864739656448364,36.8510131835938,0.0,12.8069496154785,-0.104592353105545,0.0697282329201698,0.0117880180478096,1.0,5.69027423858643,0.857142865657806,2.39919996261597,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.71428573131561
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.294998288154602,-0.32415696978569,31.972677230835,0.167138949036598,0.444746911525726,5.53086423873901,152.13399887085,0.946145296096802,0.195091232657433,0.0954124182462692,3.56001710891724,18.3966674804688,79.48,14.0557765960693,0.0902719870209694,0.0347242802381516,0.0426542013883591,0.333333343267441,6.97463417053223,0.314686119556427,0.972699999809265,88.6271133422852,0.0,0.0,79.4800033569336,0.0,0.232493728399277,0.0,0.767506301403046,1.40790450572968
-InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,2.07447123527527,-0.387899845838547,34.9688529968262,1.34212267398834,1.87243902683258,4.4963264465332,277.625993728638,2.34794330596924,1.86849462985992,0.743900299072266,4.67070817947388,30.3416557312012,60.17,25.1389274597168,-0.0349109284579754,0.091221734881401,0.0376786217093468,2.10257887840271,12.814884185791,1.84972977638245,1.53229999542236,48.8034057617188,0.0,0.0,60.1699981689453,0.0,0.0872043147683144,0.0,0.912795662879944,3.476322889328
-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%2C1-2H3,3.29991459846497,-0.310028731822968,34.969856262207,2.28256034851074,2.40368151664734,5.79561042785645,397.151989936829,11.8122816085815,2.63956999778748,1.07736527919769,3.76804542541504,46.1089019775391,59.32,35.7301216125488,-0.000114276852400508,0.0854881331324577,0.0336079522967339,7.59643507003784,16.9452991485596,1.80074167251587,3.4368999004364,102.910339355469,0.0,0.200000002980232,59.3199996948242,0.0,0.146568641066551,1.0,0.853431344032288,5.04648208618164
-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%2C1-2H3,4.12775993347168,-0.347426176071167,31.9730739593506,2.71691417694092,4.74324178695679,3.55555558204651,305.235999107361,0.72948682308197,4.57761096954346,1.82020795345306,2.66787624359131,40.3092918395996,133.44,40.5249900817871,0.293909937143326,-0.354140281677246,0.0485010109841824,2.38110160827637,12.9795970916748,2.45992827415466,0.854099988937378,63.3549346923828,,0.5,130.029998779297,0.0,0.111309722065926,1.0,0.888690292835236,8.13727188110352
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,1.89851129055023,-0.267503768205643,31.9720726013184,1.3264023065567,0.913992822170258,7.03999996185303,194.193997383118,3.98361682891846,1.32603025436401,0.772484064102173,4.64518022537231,21.2622108459473,45.61,17.1702175140381,0.144861578941345,-0.0708579793572426,0.0229664761573076,0.908560276031494,10.8562278747559,1.04010343551636,1.99590003490448,29.7142887115479,0.0,0.0,45.6100006103516,0.0,0.0550497025251389,1.0,0.9449502825737,2.49090623855591
-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%2C1-3H3,3.59945678710938,-0.315378755331039,31.9725723266602,2.37747883796692,1.70890617370605,5.09342575073242,379.24499130249,7.99701833724976,2.67664432525635,1.67750775814056,4.82429790496826,41.9068870544434,76.85,34.9095115661621,-0.0241425950080156,0.236136689782143,0.0485101044178009,15.1628198623657,15.1015119552612,1.09606504440308,2.82789993286133,215.337097167969,0.0,0.0,,0.0,0.299378454685211,1.0,0.700621545314789,4.59855556488037
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.89577466249466,,,0.58013653755188,0.535280406475067,3.5,210.080995559692,1.27938723564148,0.532125055789948,0.238571837544441,3.76030254364014,20.7267780303955,137.46,18.8193511962891,0.0253361593931913,-0.00217214855365455,0.0229279696941376,1.5,7.02318143844604,0.335410207509995,-1.1311000585556,0.0,0.0,0.0,102.419998168945,3.1143274307251,0.0,6.0,1.0,1.51975381374359
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.517270445823669,-0.287472993135452,34.970157623291,0.284269422292709,0.504617691040039,4.44444465637207,213.919996261597,1.06750226020813,0.386088639497757,0.146458253264427,3.01781415939331,35.1737976074219,54.57,24.6407566070557,0.545852959156036,-0.253500878810883,0.0416450649499893,0.0,7.6492862701416,0.553819298744202,1.03320002555847,66.2688827514648,1.0,1.5,54.5699996948242,0.0,0.149710029363632,1.0,0.85029000043869,1.21125984191895
-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%29,2.97998738288879,,,2.0638587474823,1.99808990955353,10.0017232894897,470.290987014771,9.34219264984131,1.90088188648224,1.10510015487671,9.21378803253174,45.4522171020508,48.78,41.8478088378906,0.177283003926277,0.0135939018800855,0.0344924256205559,2.6993362903595,19.0046310424805,1.96494150161743,3.05649995803833,48.4658737182617,0.0,0.0,,0.0,0.0512352809309959,0.0,0.948764741420746,5.05960083007812
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,-0.100000001490116,31.073802947998,0.0,0.0,0.015625,123.896003723145,10.1531448364258,0.0,0.0,,26.601655960083,54.36,39.9024810791016,0.0,0.0,,0.0,5.36656332015991,12.960000038147,-3.18639993667603,,0.0,0.0,,0.0,,0.0,,38.8800010681152
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.303045749664307,-0.1925930082798,34.9701538085938,0.0,0.0,4.0,106.938997268677,2.30493116378784,0.0,0.0,0.750237047672272,20.4255065917969,0.0,7.90347480773926,0.0113530382514,-0.0365978591144085,0.0292602945119143,0.0,4.12959432601929,0.0,1.51820003986359,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.534522473812103
-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%29,10.8400774002075,-0.386137217283249,16.0083618164062,7.5932936668396,6.3322696685791,11.4667711257935,826.531978607178,0.00116281001828611,9.326904296875,4.62508964538574,,75.2025527954102,182.42,78.3025741577148,-0.0454118326306343,-0.134347945451736,,0.0,39.455982208252,3.23596811294556,-0.0340999998152256,,0.0,6.05961799621582,,0.607379555702209,,1.0,,14.2921676635742
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,1.15422284603119,,,0.676073610782623,0.878476858139038,3.25,222.091995239258,2.58309173583984,0.983613908290863,0.311330437660217,3.33310198783875,21.7267780303955,137.46,19.8193511962891,0.0294029656797647,0.0129863806068897,0.0134881697595119,3.53277564048767,7.94583129882812,0.440438449382782,1.60720002651215,0.0,0.0,0.0,102.419998168945,3.1143274307251,0.0,6.0,1.0,1.94183719158173
-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%2C1-4H3,4.0403413772583,-0.381147384643555,31.9720726013184,2.33313965797424,1.66449368000031,6.57439422607422,298.257994651794,0.0331604108214378,2.72431468963623,1.68657195568085,4.55250692367554,30.8111476898193,81.03,27.0554981231689,-0.121960677206516,-0.177381709218025,0.0232533682137728,6.38240623474121,15.078501701355,1.03424668312073,0.182099997997284,79.1712417602539,0.0,0.0,81.0299987792969,0.25,0.13351534307003,2.0,0.866484642028809,4.98520183563232
-InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,2.08273434638977,-0.378050208091736,15.9969291687012,1.06205248832703,1.66695773601532,13.1944446563721,276.205992698669,4.82988548278809,1.53779053688049,0.934358060359955,5.17355918884277,24.3234062194824,35.53,22.6604595184326,0.0441020168364048,0.0228212457150221,0.0271566454321146,1.57367265224457,15.439923286438,1.58550930023193,2.19770002365112,55.3417472839355,0.0,0.0833333358168602,35.5299987792969,0.0,0.0764528885483742,1.0,0.923547089099884,3.64492082595825
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.89448881149292,-0.261067926883698,34.9688529968262,0.660433828830719,0.673308968544006,3.70370364189148,187.564995765686,0.81396484375,0.459647655487061,0.272253513336182,1.68771731853485,22.2071990966797,32.34,16.1147556304932,0.191924899816513,-0.0961920469999313,0.0312297139316797,0.965489387512207,8.29875659942627,0.541565895080566,0.902199983596802,48.7167167663574,0.0,0.0,32.3400001525879,0.0,0.10863795876503,1.0,0.891362071037292,1.75364923477173
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,-0.18513411283493,34.9701538085938,0.0,0.0,0.0,82.9169979095459,1.15111446380615,0.0,0.0,0.569903910160065,18.4255065917969,0.0,5.90347480773926,0.0174320582300425,0.0,0.0443972088396549,0.0,2.97489356994629,0.0,1.07290005683899,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
-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%2C1-2H3,2.09565162658691,-0.287458896636963,34.9720077514648,1.43395364284515,1.72501111030579,4.23140478134155,356.89199256897,7.48186588287354,1.88407516479492,0.720889091491699,2.588787317276,58.5993041992188,54.57,37.5442314147949,0.544003784656525,-0.2851822078228,0.0294894073158503,5.08567523956299,13.0717735290527,0.804750144481659,2.73530006408691,78.0586853027344,1.0,1.5,54.5699996948242,0.0,0.131393551826477,1.0,0.868606448173523,3.59411907196045
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.805660843849182,-0.385966002941132,15.9979429244995,0.366929084062576,0.616456806659698,1.4693877696991,112.086997032166,3.00363564491272,0.658118009567261,0.165854141116142,2.33235263824463,9.77446937561035,20.23,9.33209228515625,0.00621890975162387,-0.0118222991004586,0.0446937046945095,2.38110160827637,5.67926454544067,0.344576835632324,1.73310005664825,54.0341567993164,0.0,0.0,20.2299995422363,0.0,0.157179027795792,0.0,0.842821002006531,1.43949389457703
-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%2C1-5H3,2.43437957763672,-0.340750515460968,34.969856262207,1.6330189704895,2.1981954574585,4.30839014053345,327.081992149353,5.4256386756897,2.45004916191101,0.932654917240143,3.64088249206543,40.4688911437988,57.26,29.422477722168,0.10136341303587,0.00276576145552099,0.023786136880517,6.86643552780151,14.7491464614868,2.20462489128113,2.32929992675781,61.8638916015625,0.0,0.16666667163372,,0.0,0.104810059070587,1.0,0.895189940929413,3.63718104362488
-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%2C22H2,3.59393405914307,-0.3133285343647,34.969856262207,2.21415400505066,2.51486754417419,4.54321002960205,433.119990348816,9.71070289611816,3.62379121780396,1.25060284137726,1.85686564445496,58.7799453735352,103.91,41.481071472168,-0.0919504836201668,0.177783161401749,0.0398468673229218,8.22002506256104,14.1694602966309,1.31652355194092,3.11619997024536,118.479072570801,0.0,0.0,,0.0,0.17296539247036,1.0,0.827034592628479,4.86111354827881
-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%29,2.23681163787842,-0.344359338283539,34.9688529968262,1.30607664585114,1.27839088439941,8.62809944152832,483.633985519409,24.0933723449707,1.45984244346619,0.602151036262512,5.26105308532715,55.5469589233398,83.64,42.2633094787598,0.337180703878403,-0.0583386234939098,0.0426082164049149,8.71950435638428,15.8044118881226,0.88196462392807,4.90850019454956,241.148818969727,0.0,0.333333343267441,83.6399993896484,0.25,0.334427773952484,0.0,0.665572226047516,3.57955932617188
-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%29,2.73532772064209,-0.316738575696945,14.0112638473511,1.77255725860596,0.102062076330185,24.0,314.246994018555,22.7433605194092,0.0721687823534012,1.13911056518555,4.03830432891846,27.5199165344238,140.41,25.6618518829346,0.112157717347145,-0.0243804603815079,0.0479234531521797,0.0500000007450581,15.9684085845947,0.144337564706802,-4.76900005340576,70.332405090332,0.0,0.0,135.830001831055,0.0,0.105882756412029,0.0,0.89411723613739,4.19156122207642
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.858864784240723,-0.348282009363174,15.9949169158936,0.538210809230804,0.100000001490116,2.22222232818604,102.071997642517,1.26202750205994,0.106066018342972,0.341227769851685,1.77221941947937,9.13445663452148,32.59,8.66446208953857,0.0312913693487644,-0.00867316219955683,0.0495535768568516,0.0,4.92996120452881,0.0707106813788414,-1.12339997291565,95.7099151611328,0.0,0.0,,0.0,0.281022101640701,0.0,0.718977868556976,1.35281479358673
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,2.19068694114685,-0.31248414516449,34.971061706543,1.51746463775635,2.60245728492737,3.49519896507263,315.480996131897,10.2886981964111,2.49464178085327,0.818833470344543,2.34993028640747,53.5998229980469,82.48,36.3745613098145,0.367950886487961,-0.305433213710785,0.0284796953201294,3.30192732810974,12.2173748016357,1.41261446475983,3.20760011672974,36.8364028930664,1.0,1.5,,0.0,0.0775628536939621,0.0,0.922437131404877,4.85276556015015
-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%2C1-2H3,2.85938143730164,-0.259612262248993,34.970157623291,1.79836523532867,1.84699952602386,4.34567880630493,377.114993095398,0.58125376701355,2.5528392791748,1.00670182704926,4.13444900512695,51.3207092285156,94.37,39.8184700012207,0.349033504724503,-0.345245897769928,0.0396110974252224,7.00029993057251,13.8193988800049,1.37206614017487,0.762399971485138,150.124038696289,0.0,0.0,,0.595275402069092,0.214414238929749,3.0,0.785585761070251,3.87579941749573
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,2.87352848052979,-0.313254207372665,31.9751644134521,2.05656957626343,2.93629193305969,1.70132327079773,200.195999145508,0.139875993132591,3.81399273872375,0.98984706401825,2.65983986854553,27.3533821105957,85.04,28.9047393798828,0.0306772291660309,-0.144587486982346,0.0191975776106119,1.0,7.78142642974854,1.28307926654816,-0.374000012874603,156.719192504883,0.0,0.0,,1.62865054607391,0.428494364023209,4.0,0.571505606174469,4.37070941925049
-InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,1.07780790328979,-0.325496584177017,34.9693794250488,0.538180232048035,0.483002573251724,4.88888883590698,201.567995071411,3.41030097007751,0.584433495998383,0.276656687259674,1.67892324924469,23.6216793060303,41.82,17.2803840637207,0.169149279594421,-0.0679980739951134,0.0382182151079178,1.98270320892334,8.82332038879395,0.540044903755188,1.84669995307922,64.7698669433594,0.0,0.0,41.8199996948242,0.0,0.12820890545845,0.0,0.871791064739227,1.60915231704712
-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%2C1-2H3,2.34814858436584,-0.267500817775726,34.9688529968262,1.39078009128571,1.14199006557465,4.81663513183594,241.657996177673,7.66016340255737,1.40148568153381,0.839963138103485,2.19612693786621,30.9749641418457,45.61,22.121955871582,0.143806740641594,-0.082731194794178,0.0258158799260855,0.793700516223907,11.1448211669922,0.530440151691437,2.76769995689392,24.4186668395996,0.0,0.0,45.6100006103516,0.0,0.0444417148828506,1.0,0.95555830001831,3.53200483322144
-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%2C1-2H3,1.45283901691437,-0.314549595117569,15.9999361038208,0.817119419574738,0.571114242076874,6.11999988555908,264.147993087769,1.54380619525909,0.732654929161072,0.387391597032547,4.59189653396606,24.6468143463135,78.9,22.9888286590576,0.116195566952229,0.202155575156212,0.0442913584411144,4.32963848114014,11.3802108764648,0.286596477031708,1.24249994754791,166.755081176758,0.0,0.608220219612122,78.9000015258789,0.512992799282074,0.280173599720001,3.0,0.719826400279999,2.26876330375671
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,1.00931572914124,,,0.667389750480652,0.654698491096497,3.5,216.068996429443,2.74631190299988,0.652071237564087,0.266233772039413,2.30489683151245,21.8067417144775,147.18,20.3978710174561,0.38452285528183,-0.391737699508667,0.0333475880324841,0.0,7.25409173965454,0.400000005960464,-1.65719997882843,0.0,0.0,0.0,,3.1143274307251,0.0,6.0,1.0,1.6722936630249
-InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,2.94604754447937,-0.328225016593933,31.9720726013184,1.62337851524353,0.851616382598877,1.75999999046326,194.197998046875,0.00383161008358002,1.36096084117889,1.03595471382141,1.77123928070068,21.2077178955078,69.81,20.3366813659668,-0.0122238481417298,0.0627132728695869,0.0430005304515362,3.30192732810974,8.60305976867676,0.34552201628685,-0.0619000010192394,27.3024044036865,0.0,0.0,,0.0,0.0640396475791931,0.0,0.935960352420807,3.66204619407654
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.94701474905014,-0.324189305305481,31.972677230835,0.480935782194138,0.739745199680328,5.48096895217896,206.161997795105,0.283662766218185,0.80246776342392,0.123080663383007,3.92316269874573,23.5311241149902,99.79,18.8864231109619,0.0755857601761818,0.117517948150635,0.0374115481972694,1.31037068367004,9.33009624481201,0.447005808353424,0.532599985599518,120.46085357666,0.0,0.0,99.7900009155273,0.16666667163372,0.236625880002975,1.0,0.763374149799347,1.8198299407959
-InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,1.56766033172607,-0.343953132629395,31.9730739593506,0.95037716627121,0.662158608436584,7.90842866897583,328.28999710083,6.1931300163269,0.850423991680145,0.393195003271103,5.13119602203369,38.7933349609375,185.96,28.6616039276123,0.554872155189514,-0.386142015457153,0.0500415302813053,4.32350397109985,13.4924612045288,0.479077249765396,2.48860001564026,134.296524047852,0.0,0.090909093618393,185.960006713867,0.090909093618393,0.233602464199066,0.0,0.766397535800934,2.47907018661499
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,-0.394532114267349,16.0059242248535,0.0,0.0,0.0,28.0099992752075,0.781632781028748,0.0,0.0,0.430181533098221,2.77446913719177,17.07,1.33209192752838,0.0,0.0,0.0642285570502281,0.0,1.11535501480103,0.0,-0.884100019931793,109.358840942383,0.0,0.0,17.0699996948242,0.0,0.375553011894226,1.0,0.624446988105774,0.0
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,8.20345878601074,-0.322603613138199,31.9740753173828,5.30291700363159,4.59107398986816,7.875,267.272001266479,13.6434192657471,7.70150947570801,5.70128536224365,3.28550243377686,40.5826110839844,110.96,36.3139381408691,0.203384175896645,-0.193389430642128,0.0233497321605682,0.0,13.4536924362183,4.52800750732422,3.69370007514954,4.87593173980713,1.0,0.5,110.959999084473,0.0,0.00914398953318596,0.0,0.990855991840363,8.61229228973389
-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%2C1-2H3,2.55548405647278,,,1.68630254268646,0.750617384910583,8.71005916595459,340.205991744995,0.86694723367691,0.984640419483185,1.02587997913361,4.59047269821167,31.3667907714844,117.94,29.5425109863281,-0.0165358185768127,-0.00755815440788865,0.0275943875312805,4.64039134979248,15.1030654907227,0.420629739761353,0.931100010871887,44.1412010192871,0.0,0.0,94.5800018310547,2.07621812820435,0.0616252757608891,5.0,0.938374698162079,3.82730865478516
-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%2C1-3H3,6.01271295547485,,,4.43105220794678,4.47846221923828,3.51734066009521,471.699988365173,10.396110534668,7.35136604309082,2.89141702651978,3.97590279579163,49.4029502868652,203.05,42.6053047180176,-0.00809720903635025,-0.364670753479004,0.0577136278152466,33.2407188415527,19.0305862426758,2.07464027404785,-3.22429990768433,324.808776855469,0.0,0.0,201.850006103516,6.59288120269775,0.437845766544342,3.0,0.562154233455658,7.38569402694702 \ No newline at end of file
+SMILES,PolarSurfaceArea,MDEO-11,ALogP,khs.dsssP,VP-0,VC-3,PPSA-3,TopoPSA,VPC-4,DPSA-3,VPC-5,VP-3,FPSA-3,ATSm1,VP-4,RPSA,ATSc3,khs.dO,TPSA,ATSm2,ATSc4,BCUTp-1l,VP-5,Weta3.unity,VP-6,RHSA,BCUTw-1h,ALogp2,Wlambda2.unity,BCUTc-1l
+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%2C4-6H2,39.94,0.0,1.80680000782013,0.0,13.9321451187134,1.4749641418457,21.1225452423096,,2.23521614074707,55.6467895507812,3.84781551361084,4.8261604309082,0.0385616086423397,80.5380325317383,4.03802442550659,0.0562572553753853,-0.0625816434621811,0.0,30.8155307769775,33.411247253418,0.0842152461409569,6.40316152572632,2.58812427520752,0.475431561470032,1.76239788532257,0.943742752075195,78.9183349609375,3.26452612876892,4.35632991790771,-0.366448760032654
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,6.48,0.0,1.37639999389648,0.0,9.5512809753418,0.697213590145111,15.7433795928955,,1.33956229686737,19.9292030334473,1.57294845581055,3.68120312690735,0.0339683033525944,14.7199764251709,2.48398947715759,0.024783443659544,-0.022059790790081,0.0,11.4864482879639,15.9971113204956,0.0430801846086979,5.90059566497803,1.93499660491943,0.538369715213776,1.09885156154633,0.975216567516327,14.0040864944458,1.89447700977325,1.83382594585419,-0.306241393089294
+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,20.23,0.0,4.09600019454956,,13.7354831695557,2.46805334091187,13.8408880233765,20.2299995422363,3.2610764503479,54.3480491638184,4.27517080307007,4.25868463516235,0.0268821027129889,59.3382377624512,2.78280520439148,0.0646093785762787,-0.105688974261284,,33.2656707763672,31.0907783508301,0.0800458118319511,6.2119197845459,1.83735752105713,0.466978311538696,1.0295535326004,0.935390651226044,34.9729804992676,16.7772159576416,2.59642195701599,-0.374137967824936
+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%29,163.12,0.381571412086487,1.67869997024536,0.0,17.9058933258057,0.73442941904068,43.150016784668,163.119995117188,1.17988204956055,100.373832702637,1.52087438106537,4.42312240600586,0.0573301054537296,43.2145195007324,2.99299693107605,0.31302610039711,0.51707923412323,0.0,235.601898193359,39.6578788757324,-0.346795171499252,4.5009388923645,2.0487334728241,0.455560445785522,1.23961889743805,0.686973929405212,31.9720726013184,2.81803369522095,5.8393497467041,-0.375667214393616
+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%2C3-4H2,62.68,0.25,2.72370004653931,0.0,12.8249940872192,2.80946946144104,22.2399044036865,385.959991455078,5.94472932815552,70.7686386108398,5.07513189315796,6.16645097732544,0.0382685363292694,56.8876953125,3.44831490516663,0.207074642181396,-0.0395347066223621,2.0,120.342208862305,31.5867538452148,-0.0138863427564502,6.02031230926514,2.69017839431763,0.49659463763237,1.70590054988861,0.792925357818604,34.9720077514648,7.41854190826416,1.94151604175568,-0.279619425535202
+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%29,69.19,0.0,0.847299993038177,0.0,8.51988410949707,0.275466829538345,16.7741432189941,,0.36317178606987,39.1198272705078,0.55086213350296,1.61436033248901,0.0361108966171741,22.5126934051514,1.15374362468719,0.110640592873096,0.368721663951874,0.0,51.3944931030273,16.6135902404785,-0.405190736055374,5.23425388336182,0.649015843868256,0.507482647895813,0.399184584617615,0.889359414577484,34.9693794250488,0.717917263507843,3.4685389995575,-0.263485193252563
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,49.36,0.5,1.09829998016357,0.0,7.97065448760986,0.476120948791504,18.6038188934326,46.5299987792969,0.649613857269287,66.2512512207031,0.807590544223785,1.77554035186768,0.0396778434514999,30.7489147186279,1.1948025226593,0.28089651465416,-0.18852624297142,1.0,131.704437255859,18.2318420410156,0.202839002013206,3.68154907226562,0.64647251367569,0.550114393234253,0.354987353086472,0.719103515148163,34.970157623291,1.20626294612885,1.88705563545227,-0.333451598882675
+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%2C1H3,85.62,0.814325273036957,0.523899972438812,0.0,13.2194185256958,1.40758347511292,15.4740304946899,,2.23980665206909,66.0915222167969,2.90940475463867,4.6666431427002,0.026817524805665,38.0917510986328,3.34725308418274,0.20886005461216,-0.0147260650992393,3.0,120.51473236084,37.5815582275391,-0.0769924074411392,3.79495692253113,2.25339484214783,0.564803242683411,1.35009622573853,0.791139960289001,31.9720726013184,0.27447122335434,3.46605968475342,-0.29720264673233
+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%2C1H3,94.88,1.44224953651428,2.60640001296997,0.0,14.921350479126,0.895420014858246,10.9248304367065,71.5199966430664,1.81182384490967,58.5686683654785,2.28189277648926,4.25312232971191,0.0186255127191544,45.8987693786621,2.81618618965149,0.0350969843566418,0.0411930680274963,4.0,20.58620262146,36.3236694335938,-0.0091674504801631,,1.95818734169006,0.448936611413956,1.12224113941193,0.964902997016907,,6.79332113265991,4.11114263534546,
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,9.23,0.0,1.61650002002716,0.0,6.87234973907471,0.164266422390938,14.5995445251465,9.22999954223633,0.313275456428528,27.0275440216064,0.347867757081985,1.47491872310638,0.033822376281023,11.7744693756104,0.907471597194672,0.0500759594142437,0.00200196006335318,0.0,21.61545753479,11.6641836166382,0.0071904007345438,4.72514009475708,0.535497665405273,0.537135899066925,0.243633925914764,0.949924051761627,15.9979438781738,2.61307215690613,1.42434084415436,-0.377474039793015
+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%2C1-4H3,52.6,0.200000002980232,-0.770600020885468,0.0,18.1681632995605,0.635919213294983,20.2668056488037,52.5999984741211,1.36898148059845,43.5171699523926,1.51242673397064,5.35370397567749,0.0255425330251455,31.0978755950928,3.17791032791138,0.0809686258435249,0.196051120758057,2.0,64.2448196411133,29.9925518035889,-0.035453774034977,5.07698106765747,2.07339024543762,0.488560795783997,1.06930863857269,0.919031381607056,15.9979391098022,0.59382438659668,7.3304615020752,-0.312484472990036
+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%2C1H3,37.95,0.0,3.51950001716614,0.0,14.5674390792847,1.16459262371063,17.0628795623779,,2.60053944587708,67.0000686645508,4.22801399230957,5.16219615936279,0.0256317742168903,79.9714202880859,3.99592351913452,0.0935328975319862,0.0519969090819359,0.0,62.2641487121582,34.6786918640137,0.0612847097218037,4.25599956512451,2.63785648345947,0.417648732662201,1.59174394607544,0.906467080116272,78.9183349609375,12.3868799209595,3.93209099769592,-0.366027414798737
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,40.46,0.5,0.89980000257492,0.0,5.37345790863037,1.90012776851654,13.5972814559937,40.4599990844727,1.19230616092682,50.5255699157715,0.376418590545654,0.878310084342957,0.0459544435143471,31.687198638916,0.0,0.351596266031265,-0.170003339648247,0.0,104.032455444336,12.5193958282471,0.119563356041908,5.02549982070923,0.0,0.60530686378479,0.0,0.648403704166412,34.9710578918457,0.809640049934387,0.995900630950928,-0.36408331990242
+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%29,147.5,0.94494080543518,0.092399999499321,0.0,15.3539524078369,0.78316992521286,32.34619140625,,1.30600559711456,76.1816329956055,1.75068759918213,4.01658630371094,0.0493182651698589,45.5127906799316,2.71217250823975,0.141332432627678,0.523445844650269,2.0,92.695182800293,41.0039138793945,-0.682976067066193,4.86064481735229,1.7058641910553,0.659549355506897,0.910924196243286,0.858667552471161,34.9693794250488,0.00853776000440121,4.14237022399902,-0.352581053972244
+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%2C11-15H2,37.64,0.0,-0.0520000010728836,0.0,13.696403503418,0.546148478984833,26.6718063354492,,1.15266513824463,55.8820266723633,1.40609633922577,4.38994264602661,0.0412270873785019,27.3564777374268,2.9847207069397,0.162447020411491,-0.0241902191191912,1.0,105.094871520996,28.2433586120605,0.0597036592662334,4.00921106338501,2.08001637458801,0.56886875629425,1.14152884483337,0.837552964687347,18.9984073638916,0.00270400010049343,4.12631511688232,-0.30075791478157
+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%2C1-2H3,115.41,0.5,1.4592000246048,1.0,11.7784557342529,1.09271574020386,17.804500579834,103.730003356934,1.58301293849945,37.5078125,2.44412589073181,4.27851963043213,0.0310157872736454,34.0105018615723,3.24698185920715,0.0264896377921104,0.308358460664749,2.0,15.2062816619873,33.4600944519043,-0.193633466959,,1.36853063106537,0.493283838033676,0.787162601947784,0.973510384559631,,2.12926459312439,3.86405658721924,
+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%2C1-3H3,26.3,0.0,3.78710007667542,0.0,15.0352993011475,1.83852887153625,17.0127239227295,26.2999992370605,2.95671677589417,79.0267639160156,2.85223865509033,4.86746454238892,0.0259280242025852,46.7760009765625,2.70314836502075,0.255775094032288,0.00934505928307772,1.0,167.82731628418,35.0205078125,-0.103439927101135,3.81365442276001,1.76588320732117,0.497659742832184,0.955172955989838,0.744224905967712,34.9688529968262,14.3421268463135,2.69660663604736,-0.310498237609863
+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%29,62.13,0.94494080543518,-0.372999995946884,0.0,10.5196094512939,0.780680179595947,15.6019840240479,,1.73547291755676,60.0263633728027,2.52521157264709,4.06366586685181,0.0275180879980326,23.1854400634766,3.04266119003296,0.295743435621262,-0.0201221220195293,2.0,167.678237915039,23.0766162872314,-0.324326545000076,4.42281818389893,2.40812182426453,0.465779662132263,1.54974961280823,0.704256534576416,18.9984073638916,0.139128997921944,4.57709455490112,-0.350564539432526
+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%29,94.48,0.650697648525238,-0.606299996376038,0.0,10.9675388336182,1.04977834224701,19.6514778137207,,2.35481786727905,61.9357719421387,2.13377785682678,3.45281791687012,0.0363657176494598,22.4033718109131,1.81507468223572,0.296625673770905,0.011766810901463,2.0,160.2919921875,21.99338722229,0.0456334538757801,4.41109037399292,1.07149112224579,0.55157470703125,0.590678095817566,0.703374326229095,16.0061454772949,0.367599695920944,2.59440207481384,-0.330944091081619
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,58.43,0.0,-0.402099996805191,0.0,7.87578678131104,0.564040184020996,22.241325378418,,1.27638912200928,41.5180702209473,2.11804819107056,3.16962599754333,0.0469653494656086,20.2077178955078,2.59290361404419,0.0156103176996112,0.0696611776947975,0.0,7.39256000518799,19.5304851531982,-0.0235239528119564,,1.63940167427063,0.512647390365601,0.989389538764954,0.984389662742615,,0.161684408783913,2.77063632011414,
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,69.67,0.0,0.24609999358654,0.0,4.72474479675293,0.102062076330185,,59.0,0.20412415266037,,0.102062076330185,1.0,,13.9738206863403,0.25,,0.371464520692825,1.0,,12.9699382781982,-0.193221598863602,2.13974642753601,0.0,,0.0,,30.973762512207,0.060565210878849,,-0.342266112565994
+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%2C1H3,46.53,0.333333343267441,2.66939997673035,0.0,12.8574056625366,0.816502928733826,22.1373271942139,46.5299987792969,1.5047060251236,58.6848754882812,1.81020605564117,3.59878826141357,0.0321418233215809,38.7489128112793,2.27206492424011,0.0850955322384834,-0.0870365798473358,1.0,58.6086120605469,27.2318420410156,0.123690098524094,5.05576229095459,1.59427058696747,0.397626757621765,0.945567429065704,0.914904475212097,34.969856262207,7.12569618225098,5.03295993804932,-0.371003687381744
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,20.23,0.0,1.85249996185303,,7.14336585998535,0.220051839947701,23.240083694458,20.2299995422363,0.491756230592728,38.5101127624512,0.650328814983368,1.9888436794281,0.0561859980225563,13.7744693756104,1.3354606628418,0.15138803422451,-0.00858548190444708,,62.6182823181152,14.3320922851562,-0.00100874260533601,5.38322877883911,0.861140131950378,0.547465980052948,0.345625728368759,0.848611950874329,15.9949178695679,3.43175625801086,1.49839532375336,-0.359803706407547
+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%29,41.82,0.0,2.53099989891052,0.0,8.95737648010254,0.522541344165802,23.3483619689941,41.8199996948242,1.13498711585999,40.7583274841309,1.19711399078369,2.30096840858459,0.0487185381352901,15.9089260101318,1.20593225955963,0.211053773760796,0.193345576524734,0.0,101.147537231445,15.3286466598511,-0.0716546773910522,4.705153465271,0.64602142572403,0.499849766492844,0.362743228673935,0.788946211338043,15.9959211349487,6.40596103668213,2.81213045120239,-0.325478434562683
+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%29,89.85,0.0,1.94060003757477,0.0,10.4608125686646,1.66592991352081,18.9388294219971,,2.49291849136353,36.7588844299316,2.29290461540222,3.26831603050232,0.0388207025825977,23.3421745300293,1.75066792964935,0.128195077180862,0.231188908219337,0.0,62.5404624938965,20.1949462890625,-0.175473555922508,,1.0059118270874,0.732638776302338,0.732898950576782,0.87180495262146,,3.76592826843262,2.19673347473145,
+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%29,67.12,0.0,2.3306999206543,0.0,10.1821212768555,0.550634443759918,20.9774875640869,67.120002746582,1.44158387184143,45.7957534790039,2.15218544006348,3.09059166908264,0.041747123003006,23.036678314209,2.20429730415344,0.206849575042725,0.20555567741394,0.0,103.939720153809,19.6682167053223,-0.0877036303281784,4.74230575561523,0.854770064353943,0.518890023231506,0.55296003818512,0.793150424957275,31.972677230835,5.43216228485107,2.72131514549255,-0.325481832027435
+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%29,62.13,0.200000002980232,3.57340002059937,0.0,17.1222381591797,1.98922491073608,22.0529766082764,62.1300010681152,2.16961765289307,48.801197052002,2.81161236763,4.23605346679688,0.0336275547742844,30.0433826446533,2.94691467285156,0.13692219555378,-0.0263460818678141,1.0,89.7936782836914,30.1869125366211,0.110904671251774,5.01309537887573,1.63872146606445,0.53742516040802,0.856932818889618,0.863077819347382,15.9969339370728,12.7691879272461,6.30729818344116,-0.348608404397964
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,72.27,0.0,-1.55309998989105,0.0,4.83396482467651,0.244108095765114,22.1517696380615,72.2699966430664,0.342518478631973,46.4285926818848,0.306271016597748,1.05158722400665,0.0697155371308327,10.4944448471069,0.572996973991394,0.284641683101654,-0.0267242919653654,0.0,90.443489074707,9.66446208953857,-0.000209629492019303,4.93480730056763,0.32458508014679,0.55563223361969,0.0909610167145729,0.715358316898346,15.9949169158936,2.4121196269989,2.22706651687622,-0.358840972185135
+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%2C1-3H3,57.01,0.0,1.78460001945496,0.0,12.6985683441162,1.70994091033936,23.022590637207,,1.63339912891388,46.3908767700195,1.64580571651459,3.24919033050537,0.0399802885949612,30.3416557312012,1.95267963409424,0.068212129175663,-0.0536391399800777,1.0,39.279857635498,25.1389274597168,0.114303968846798,5.64551162719727,1.24813079833984,0.391821593046188,0.681388914585114,0.931787848472595,34.9688529968262,3.18479704856873,4.34050989151001,-0.318038731813431
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,20.31,0.0,2.27290010452271,0.0,11.1354570388794,0.779419720172882,13.7125215530396,,1.81168293952942,65.6254959106445,2.30941414833069,3.95567321777344,0.02691107429564,40.0660972595215,2.63085842132568,0.109774589538574,0.0519745349884033,1.0,55.9355735778809,26.4794769287109,-0.0421551801264286,3.64433979988098,1.58332753181458,0.570798993110657,0.923632979393005,0.890225410461426,34.970157623291,5.16607427597046,1.98190248012543,-0.277788400650024
+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%29,110.36,0.94494080543518,-0.740000009536743,0.0,8.37303352355957,0.576769828796387,24.3674583435059,110.360000610352,0.914551973342896,61.9950332641602,0.938388526439667,2.2693989276886,0.0514230169355869,24.9456043243408,1.31902575492859,0.196419209241867,0.282069772481918,2.0,93.0757675170898,25.2246952056885,-0.266479015350342,4.78882455825806,0.836329340934753,0.591616928577423,0.424434900283813,0.80358076095581,31.9720726013184,0.547599971294403,2.33672308921814,-0.324948310852051
+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%29,91.8,0.25,1.60029995441437,0.0,15.4774780273438,0.99232703447342,36.4444465637207,26.0200004577637,2.01674127578735,99.1955261230469,2.89702010154724,4.88291597366333,0.049526758491993,52.1271514892578,3.45775604248047,0.244824275374413,0.0137826073914766,1.0,180.154846191406,35.8764953613281,-0.0387717559933662,4.82375860214233,2.33010578155518,0.587415814399719,1.30397474765778,0.755175709724426,34.9708557128906,2.56096005439758,2.89866065979004,-0.376547127962112
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,69.86,0.0,-1.34529995918274,0.0,4.57369136810303,0.120451420545578,26.0831203460693,,0.184552550315857,58.6762351989746,0.146361693739891,0.805794417858124,0.0755737572908401,10.8544330596924,0.421376675367355,0.398116767406464,-0.139307796955109,0.0,137.403884887695,10.1630182266235,0.0910447984933853,4.72127294540405,0.224254429340363,0.577394306659698,0.055412694811821,0.601883232593536,15.9949178695679,1.80983209609985,1.1072735786438,-0.343515545129776
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,87.16,0.16666667163372,0.144099995493889,1.0,8.77592658996582,0.358251690864563,20.8276863098145,87.1600036621094,0.567122519016266,49.6261215209961,0.595967471599579,1.61650276184082,0.047527588903904,23.8827476501465,0.77428275346756,0.296775460243225,0.625794887542725,1.0,130.053863525391,24.4017448425293,-0.375981628894806,3.19767260551453,0.351152956485748,0.45709103345871,0.093300461769104,0.703224539756775,30.973762512207,0.02076480910182,3.11003184318542,-0.345191687345505
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,40.13,0.5,0.914099991321564,0.0,3.56256866455078,0.222420245409012,12.4815225601196,37.2999992370605,0.229144126176834,35.9844818115234,0.0,0.36509120464325,0.0450127832591534,7.54893827438354,0.0,0.363789409399033,0.0317592620849609,1.0,100.874588012695,5.66418409347534,-0.015347714535892,3.81212067604065,0.0,0.497310429811478,0.0,0.636210560798645,15.9982576370239,0.835578799247742,1.55701792240143,-0.347090244293213
+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%2C1H3,67.87,0.25,2.04679989814758,0.0,15.1631107330322,0.82171767950058,31.8840007781982,67.870002746582,1.6135162115097,66.4640045166016,2.05933499336243,4.48398685455322,0.044808279722929,31.8178520202637,2.94642210006714,0.172660902142525,0.0550541058182716,2.0,122.859443664551,33.8510971069336,-0.00748017523437738,4.81622886657715,1.88280165195465,0.520700514316559,0.90139901638031,0.827339112758636,15.9979410171509,4.18939018249512,2.73957896232605,-0.310031056404114
+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%2C1-2H3,107.65,1.19526600837708,1.70640003681183,0.0,16.8212966918945,0.889720618724823,14.2054824829102,95.9700012207031,1.52536106109619,79.4513626098633,1.61464357376099,4.08555507659912,0.0198332015424967,49.0001564025879,2.47410488128662,0.145933836698532,0.0704896375536919,4.0,104.524749755859,39.6269454956055,0.194837480783463,,1.63108313083649,0.53574126958847,0.844091057777405,0.85406619310379,,2.91180086135864,2.78870129585266,
+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%2C1-4H3,138.26,0.200000002980232,1.96410000324249,1.0,13.9392910003662,2.54792833328247,20.2628116607666,138.259994506836,4.71259880065918,46.2731132507324,5.73584890365601,7.77814102172852,0.0324585326015949,41.552734375,4.95241498947144,0.148675918579102,0.359758257865906,2.0,92.8135681152344,38.9669189453125,-0.214574784040451,4.69878768920898,3.24008440971375,0.584064185619354,1.84157657623291,0.851324081420898,31.9730739593506,3.85768890380859,5.3511176109314,-0.355016529560089
+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%2C1-2H3,106.97,0.474957138299942,2.5239999294281,0.0,19.422830581665,1.20629966259003,,,2.29267644882202,,3.31564044952393,5.64628505706787,,54.7201347351074,4.06683444976807,,0.592566967010498,3.0,,47.707202911377,-0.322976619005203,2.9291844367981,2.83736801147461,,1.75611245632172,,34.9688529968262,6.37057590484619,,-0.347491890192032
+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%29,152.55,1.42381393909454,-0.924499988555908,0.0,15.4010343551636,0.876264572143555,31.7851371765137,149.059997558594,1.61584210395813,73.3391952514648,2.03703379631042,4.00885057449341,0.04516277089715,39.5745086669922,2.58945727348328,0.166937604546547,0.859729170799255,3.0,117.489135742188,40.5504531860352,-0.780903875827789,4.75804424285889,1.67014670372009,0.520964980125427,0.798663198947906,0.833062410354614,31.9720726013184,0.854700267314911,4.76834487915039,-0.347641468048096
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,20.31,0.0,0.916499972343445,0.0,9.16056346893311,0.461833924055099,13.3120212554932,20.3099994659424,0.842932224273682,35.2292747497559,1.24959719181061,2.16240191459656,0.0295130610466003,22.8472099304199,1.51186549663544,0.0601002462208271,-0.0649284422397614,1.0,27.1085338592529,16.7823848724365,0.0821291282773018,5.30953884124756,0.900659799575806,0.510793209075928,0.289362192153931,0.939899742603302,34.9688529968262,0.839972257614136,2.29300928115845,-0.278086930513382
+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%29,49.36,0.5,1.17599999904633,0.0,7.83676099777222,0.4567950963974,16.1605281829834,46.5299987792969,0.613013684749603,49.9768028259277,0.746724545955658,1.7232232093811,0.0396862663328648,23.0361614227295,1.14091062545776,0.265288710594177,-0.149943381547928,1.0,108.027435302734,16.2801055908203,0.153265193104744,3.63577699661255,0.62962019443512,0.520021796226501,0.338086396455765,0.734711289405823,34.9688529968262,1.38297605514526,2.53394317626953,-0.335414826869965
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,83.87,0.721124768257141,-0.419200003147125,0.0,6.59691476821899,0.274059772491455,12.4669170379639,83.870002746582,0.610594511032104,38.9994506835938,0.77232825756073,1.54469537734985,0.0354695059359074,15.4033708572388,0.978368282318115,0.151784375309944,-0.0802217423915863,2.0,53.3495788574219,14.4361352920532,0.165720090270042,3.4881227016449,0.458048462867737,0.531034111976624,0.147138029336929,0.848215639591217,16.0169334411621,0.175728633999825,2.12164664268494,-0.394438713788986
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,12.03,0.0,1.49279999732971,,7.27350282669067,0.16666667163372,17.7180843353271,12.0299997329712,0.27578341960907,29.19504737854,0.359116762876511,1.83625328540802,0.0398151390254498,13.3599882125854,1.20963907241821,0.0205832049250603,-0.00495727034285665,,9.15970611572266,14.3323707580566,0.00224458891898394,6.57588672637939,0.78468644618988,0.566725432872772,0.286372244358063,0.97941678762436,14.003080368042,2.2284517288208,1.79457950592041,-0.258825659751892
+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%2C1-2H3,55.24,0.0,1.15470004081726,0.0,12.0025844573975,0.895032346248627,17.1259651184082,,1.84633195400238,56.3902778625488,2.38298010826111,3.36422657966614,0.0327418968081474,28.7750473022461,2.23994755744934,0.167484611272812,0.308598518371582,0.0,87.6044387817383,26.4063720703125,-0.154609903693199,2.939124584198,1.30102252960205,0.42147034406662,0.637437582015991,0.832515358924866,19.0004119873047,1.33333206176758,3.1594672203064,-0.379818111658096
+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%2C1-2H3,107.65,1.19526600837708,1.70640003681183,0.0,16.8212966918945,0.889720618724823,36.4976043701172,95.9700012207031,1.51725947856903,97.7460632324219,1.67334222793579,4.06935214996338,0.0458797290921211,49.0001564025879,2.53913331031799,0.166679829359055,0.0694577023386955,4.0,132.594818115234,39.6269454956055,0.209552764892578,,1.62229692935944,0.539344072341919,0.777594983577728,0.833320200443268,,2.91180086135864,4.13326835632324,
+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%29,52.9,0.16666667163372,-0.0895000025629997,0.0,12.944260597229,0.503632485866547,25.440071105957,52.9000015258789,1.15082085132599,54.0290336608887,1.68115019798279,3.31982350349426,0.039697241038084,29.98166847229,2.22554612159729,0.125311464071274,0.0765572935342789,1.0,80.3061447143555,23.4468479156494,-0.0837278589606285,4.76233863830566,1.53277182579041,0.439432680606842,0.855477392673492,0.874688565731049,34.9693794250488,0.00801024958491325,3.89958071708679,-0.348503530025482
+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%2C1-6H3,13.67,0.0,2.9186999797821,0.0,15.2253408432007,2.23130679130554,18.1902046203613,,2.30519413948059,26.3339881896973,3.06555581092834,4.46923065185547,0.0287182908505201,23.1344566345215,3.48198366165161,0.0177606735378504,-0.121629260480404,0.0,11.2496337890625,24.1627388000488,0.126548826694489,5.92794799804688,2.00089740753174,0.58845990896225,1.47243213653564,0.982239305973053,15.9949197769165,8.51880931854248,4.2946081161499,-0.37221884727478
+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%29,89.75,0.0,1.18340003490448,0.0,10.3901281356812,1.04173386096954,19.6292972564697,84.2699966430664,0.906518399715424,53.6363143920898,1.14153695106506,2.19350671768188,0.0348738841712475,25.8726825714111,1.47768831253052,0.167756840586662,0.345910608768463,0.0,94.4244918823242,19.7797756195068,-0.34142929315567,4.4922046661377,0.838843941688538,0.532880425453186,0.592630088329315,0.832243144512177,34.9688529968262,1.40043556690216,2.8242027759552,-0.43003985285759
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,110.96,0.0,3.03049993515015,1.0,12.3679056167603,2.19089031219482,12.59641456604,110.959999084473,3.29203581809998,25.6502456665039,4.97582483291626,7.97686815261841,0.0254717469215393,39.5826110839844,6.64284229278564,0.0342470407485962,0.179173097014427,0.0,16.936014175415,35.3139381408691,-0.112907931208611,5.27461910247803,4.66457080841064,0.525207698345184,3.33097386360168,0.965752959251404,31.9740753173828,9.18393039703369,3.2946515083313,-0.322622269392014
+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%29,49.41,0.200000002980232,3.18370008468628,0.0,16.5122680664062,1.94124782085419,17.3072204589844,49.4099998474121,2.01114583015442,45.5665588378906,2.46924066543579,4.18027067184448,0.0249406676739454,28.268913269043,2.80828523635864,0.114480160176754,-0.0327445641160011,2.0,79.4418716430664,28.5227279663086,0.110887348651886,5.47070503234863,1.67344260215759,0.442066520452499,0.956637501716614,0.885519862174988,15.9959278106689,10.1359453201294,5.78367519378662,-0.274420499801636
+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%29,83.64,0.125,2.95350003242493,0.0,12.2241535186768,0.465428918600082,25.9916973114014,83.6399993896484,0.624083042144775,59.2478713989258,0.76693993806839,2.66047382354736,0.0471624061465263,25.8178520202637,1.70881175994873,0.249700963497162,0.366854697465897,0.0,137.612823486328,25.6572933197021,-0.153221637010574,4.53971672058105,1.01166152954102,0.43519851565361,0.466844409704208,0.750299036502838,15.9979343414307,8.72316265106201,4.09231042861938,-0.326284646987915
+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%2C1H3,96.22,1.18558597564697,-4.31040000915527,0.0,14.8610677719116,0.434377789497375,25.1950302124023,,0.792209148406982,67.7809143066406,0.89466255903244,4.4690318107605,0.0408133342862129,28.6468143463135,2.88983988761902,0.272313088178635,-0.271552234888077,1.0,168.105270385742,26.6567363739014,0.193350970745087,4.39896202087402,1.71282732486725,0.555991590023041,0.997945070266724,0.727686941623688,16.0008010864258,18.5795478820801,5.11408567428589,-0.410298824310303
+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%2C1-5H3,98.61,0.0,1.38069999217987,1.0,13.6243352890015,1.25119972229004,31.8806495666504,,2.28161263465881,44.5877075195312,2.32910418510437,4.94086647033691,0.0495567098259926,34.1815376281738,2.33266687393188,0.129076287150383,0.608582198619843,0.0,83.0369110107422,34.3502769470215,-0.537240862846375,4.77784252166748,1.20343482494354,0.518908500671387,0.83614456653595,0.870923697948456,31.9720726013184,1.90633249282837,4.71486806869507,-0.342661321163177
+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%2C1-3H3,57.12,0.0,2.12649989128113,0.0,13.4061155319214,0.475062340497971,29.6707000732422,57.1199989318848,1.01732325553894,52.0381393432617,1.24769401550293,3.31057119369507,0.0457730814814568,26.4578647613525,2.13542151451111,0.108093209564686,-0.0486200042068958,1.0,70.0674057006836,26.7122039794922,0.0168191213160753,4.59053373336792,1.35917091369629,0.518852412700653,0.665517926216125,0.891906797885895,15.9979343414307,4.52200222015381,4.18398666381836,-0.340600073337555
+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%2C1-4H3,104.6,0.0,1.26979994773865,1.0,12.5853700637817,1.08899080753326,21.1862831115723,,1.9523332118988,37.4112930297852,1.91710007190704,4.40957260131836,0.0363063886761665,33.596019744873,1.98976969718933,0.0915659070014954,0.528901278972626,0.0,53.432502746582,33.5159034729004,-0.573728740215302,4.76314830780029,1.13548028469086,0.627423346042633,0.719065248966217,0.908434092998505,31.9720726013184,1.61239206790924,5.34758043289185,-0.342685520648956
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,46.26,0.0,-0.0271000005304813,0.0,8.7854232788086,0.357052594423294,20.6819133758545,45.060001373291,0.281341820955276,34.0903282165527,0.219351127743721,1.44579076766968,0.0442493967711926,15.2689142227173,0.800631642341614,0.155809372663498,0.228386446833611,0.0,72.8244018554688,13.8272018432617,-0.133871123194695,4.677161693573,0.400243699550629,0.600549399852753,0.178874224424362,0.844190657138824,15.9959211349487,0.00073441001586616,2.46556711196899,-0.345571339130402
+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%2C3-6H2,107.54,0.890898704528809,-0.706900000572205,0.0,9.12686347961426,0.242897748947144,27.8509960174561,95.8600006103516,0.482632219791412,68.0979232788086,0.582626938819885,1.95212042331696,0.0555010437965393,21.592321395874,1.23621702194214,0.258532971143723,-0.201133251190186,2.0,129.734512329102,19.9338550567627,0.185668662190437,,0.820564091205597,0.442012518644333,0.435204148292542,0.741466999053955,,0.499707609415054,4.86892938613892,
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,79.93,0.0,1.90939998626709,0.0,6.95313692092896,0.723287105560303,13.1427536010742,79.9300003051758,1.08230459690094,31.1686515808105,1.64560723304749,2.80100440979004,0.0378949902951717,22.6154937744141,2.28867197036743,0.0320153273642063,0.0322421565651894,0.0,11.1035661697388,16.3417263031006,-0.00359984207898378,7.1883978843689,1.49891066551208,0.574276268482208,0.654291927814484,0.967984676361084,31.9733581542969,3.64580845832825,1.70013499259949,-0.266621947288513
+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%2C1-2H2,54.74,0.0,2.16599988937378,0.0,13.964129447937,2.58697009086609,22.478889465332,,9.08245372772217,80.3221588134766,15.621696472168,8.65906715393066,0.043089721351862,73.7276840209961,6.34332323074341,0.172926291823387,0.220078513026237,1.0,90.2115631103516,41.0438079833984,-0.249364987015724,6.21937036514282,4.55907297134399,0.521919250488281,3.02201986312866,0.827073693275452,34.9739608764648,4.69155597686768,2.11462950706482,-0.268806308507919
+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%29,148.45,1.42381393909454,-0.492300003767014,0.0,15.5755205154419,1.03127980232239,24.4297962188721,144.960006713867,1.5876008272171,78.6142501831055,2.12308406829834,4.45881652832031,0.0369034484028816,40.2145195007324,2.91389632225037,0.297642439603806,0.329416751861572,3.0,197.036987304688,42.0518951416016,-0.195908635854721,4.85201644897461,1.62744808197021,0.447526633739471,0.92382663488388,0.702357590198517,31.9720726013184,0.242359295487404,5.83845138549805,-0.396377384662628
+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%2C1-4H3,126.08,0.0,0.783999979496002,1.0,16.3997764587402,1.51140880584717,34.1812438964844,,2.61995220184326,55.1273460388184,4.07311487197876,6.5478982925415,0.0458258613944054,40.7304763793945,5.16771030426025,0.132474035024643,0.409922629594803,1.0,98.8116073608398,41.3741683959961,-0.496214866638184,4.83201503753662,2.78211879730225,0.575447201728821,1.99843728542328,0.86752599477768,31.9720726013184,0.6146559715271,3.29164910316467,-0.316130459308624
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,79.48,0.0,1.48800003528595,0.0,8.55198383331299,1.64897918701172,17.1952724456787,79.4800033569336,1.82388865947723,41.5478172302246,1.03849744796753,2.37295699119568,0.0425144471228123,20.3966674804688,0.442390441894531,0.213663697242737,0.0626395270228386,0.0,86.4178085327148,16.0557765960693,0.0446662381291389,4.48403167724609,0.196669667959213,0.552888453006744,0.120067939162254,0.786336302757263,31.972677230835,2.21414399147034,2.05840134620667,-0.32416495680809
+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%2C1-4H3,97.8,0.25,1.30490005016327,0.0,11.1535177230835,1.85454320907593,18.4625701904297,,2.73846316337585,47.2539558410645,2.89687371253967,3.87813925743103,0.0341601520776749,26.1166439056396,2.48185706138611,0.167296782135963,0.284503877162933,1.0,90.4190521240234,23.6932239532471,-0.255518347024918,,1.46216881275177,0.657326638698578,0.949123322963715,0.832703232765198,,1.70276403427124,1.79731321334839,
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,57.2,1.5,-0.840699970722198,0.0,2.78045749664307,0.0,,57.2000007629395,0.0,,0.0,0.0,,49.5814971923828,0.0,,0.0483339503407478,2.0,,26.5859260559082,0.0,4.45219135284424,0.0,,0.0,,78.9190368652344,0.70677649974823,,-0.202541187405586
+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%2C1-5H3,103.67,1.44224953651428,0.80680000782013,0.0,12.9665775299072,1.80359256267548,11.5654268264771,80.3099975585938,2.04905915260315,37.8262672424316,2.01285099983215,3.35925102233887,0.0174252633005381,25.1778411865234,1.82914900779724,0.00639000674709678,-0.068744421005249,4.0,4.24114990234375,23.878604888916,-0.0349917598068714,,1.37451136112213,0.591068089008331,0.86203408241272,0.993609964847565,,0.650926232337952,2.39268970489502,
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,158.02,0.0,2.28909993171692,1.0,12.3805389404297,2.52608823776245,20.0723304748535,,4.84628915786743,45.2085380554199,4.73431158065796,8.24663734436035,0.0389221087098122,43.8515243530273,4.28214693069458,0.172690272331238,0.404795527458191,1.0,89.057258605957,40.168758392334,-0.377963572740555,5.21768760681152,2.86309313774109,0.594304978847504,2.40738558769226,0.827309727668762,31.9742698669434,5.2399787902832,2.61940336227417,-0.355085611343384
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,44.48,0.0,-0.790499985218048,0.0,6.6258978843689,0.210300281643867,19.4870624542236,44.4799995422363,0.428021252155304,37.7894515991211,0.453245371580124,1.44064462184906,0.049681544303894,12.9089260101318,0.8184415102005,0.131151422858238,-0.0237864553928375,0.0,51.4427604675293,12.494553565979,-0.00238554505631328,4.76334571838379,0.483134061098099,0.55720067024231,0.205387279391289,0.8688485622406,15.9982604980469,0.624890267848969,2.9438636302948,-0.375904411077499
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,60.69,0.908560276031494,-1.40810000896454,0.0,3.33320450782776,0.129099443554878,26.3527927398682,60.689998626709,0.115470051765442,65.7945785522461,0.0258198883384466,0.421498209238052,0.0864086002111435,8.32340717315674,0.0577350258827209,0.637330710887909,-0.142636716365814,0.0,194.372375488281,5.99627590179443,0.0,3.80696511268616,0.0,0.497947067022324,0.0,0.362669259309769,15.9987001419067,1.98274564743042,1.05036842823029,-0.417763918638229
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,0.0,2.78430008888245,0.0,7.83004570007324,0.355648905038834,11.8423852920532,0.0,0.582054376602173,27.7602500915527,0.747986555099487,2.166836977005,0.0302063915878534,20.7127532958984,1.48893344402313,0.0,-0.00412112940102816,0.0,0.0,15.9517374038696,-0.000300812884233892,6.27624130249023,0.984832167625427,0.560919761657715,0.444089740514755,1.0,34.9693794250488,7.75232648849487,2.32186579704285,-0.178486093878746
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,65.07,0.0,1.60210001468658,0.0,7.25813055038452,0.717130899429321,10.1597747802734,,1.64162218570709,18.2425918579102,1.45725953578949,2.96736240386963,0.0278524272143841,21.9754829406738,1.64274454116821,0.0208314657211304,0.204911604523659,0.0,7.59872722625732,15.0064668655396,-0.139732643961906,6.4361834526062,1.30242133140564,0.606947898864746,0.48155152797699,0.97916853427887,31.9733581542969,2.56672430038452,1.81067276000977,-0.28320986032486
+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%2C1-2H3,68.55,0.0,3.3092999458313,0.0,18.1510906219482,0.953950762748718,28.9393901824951,68.5500030517578,1.62817847728729,81.2859268188477,2.15611481666565,4.87599515914917,0.0346046574413776,39.4619522094727,3.37387704849243,0.131849989295006,0.110706396400928,1.0,110.264289855957,38.6543998718262,0.0960428789258003,2.97114562988281,2.0341055393219,0.489803522825241,1.02680778503418,0.868149995803833,19.0006103515625,10.9514665603638,2.98789834976196,-0.310364037752151
+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%29,35.83,0.0,1.26779997348785,0.0,13.7845706939697,0.646476864814758,23.9877166748047,35.8300018310547,1.20494639873505,44.9046249389648,1.55750012397766,4.52580499649048,0.0381748713552952,32.2071990966797,3.17376780509949,0.0644580200314522,0.16498389840126,0.0,40.5031051635742,28.1147556304932,-0.0706994757056236,6.08790349960327,1.91517984867096,0.428210377693176,1.04157376289368,0.935541987419128,34.9688529968262,1.60731685161591,4.7639946937561,-0.335408717393875
+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%2C1-3H3,26.3,0.0,5.16009998321533,0.0,17.1422424316406,1.81872248649597,19.7042350769043,26.2999992370605,3.09238886833191,58.2665710449219,3.23703503608704,5.83561897277832,0.0273288376629353,42.767822265625,3.5653920173645,0.039030134677887,0.0362757034599781,1.0,28.1409301757812,35.6933670043945,0.0457729212939739,3.81638312339783,2.39987826347351,0.629984617233276,1.27447426319122,0.960969865322113,34.9688529968262,26.6266326904297,3.77748680114746,-0.310693174600601
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,53.02,0.5,1.49660003185272,0.0,8.87986373901367,0.600024223327637,25.5839424133301,50.189998626709,1.02386450767517,69.9832000732422,1.37711954116821,2.50419282913208,0.0529925785958767,32.3344345092773,1.75336956977844,0.305195271968842,-0.00148902332875878,1.0,147.343246459961,20.9000301361084,-0.165257200598717,4.60350942611694,1.15106785297394,0.528343200683594,0.612984657287598,0.694804728031158,34.9698524475098,2.23981165885925,3.31193017959595,-0.327644616365433
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,69.59,0.0,3.06769990921021,1.0,12.3475112915039,1.4627867937088,28.4239883422852,69.5899963378906,2.77381730079651,61.238597869873,2.73961186408997,5.08245897293091,0.048552080988884,53.2398338317871,2.40399289131165,0.115155935287476,0.310848027467728,0.0,67.4160842895508,36.0421905517578,-0.241101905703545,4.85292959213257,1.7229015827179,0.534993886947632,0.954301357269287,0.884844064712524,34.9710578918457,9.41078281402588,3.1996545791626,-0.312516391277313
+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%2C1-3H3,74.3,0.5,3.56259989738464,0.0,13.2579307556152,2.69251680374146,11.5796756744385,74.3000030517578,2.97250461578369,40.0451698303223,3.92145895957947,4.49834871292114,0.0221480652689934,50.4519729614258,3.18651390075684,0.00153825827874243,0.250029951334,2.0,0.804247736930847,37.1067924499512,0.0220525972545147,6.13445281982422,2.41595697402954,0.504303812980652,1.37274444103241,0.998461723327637,34.969856262207,12.6921186447144,3.12164831161499,-0.24310927093029
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,2.41560006141663,0.0,6.77350282669067,0.16666667163372,13.9891424179077,0.0,0.38490018248558,25.2897872924805,0.5,1.88091146945953,0.0330391302704811,12.0,1.26120591163635,0.0,0.0,0.0,0.0,13.0,0.0,6.63689851760864,0.829344630241394,0.561147511005402,0.320750147104263,1.0,12.1501417160034,5.83512353897095,2.21358418464661,-0.207649797201157
+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,42.52,0.5,2.96280002593994,0.0,12.6832818984985,1.2711638212204,15.0639219284058,42.5200004577637,2.61526226997375,63.9892311096191,3.14166283607483,4.74743032455444,0.0267651937901974,57.5277061462402,3.12286019325256,0.151994347572327,-0.0105730900540948,2.0,85.5451049804688,36.2593193054199,-0.0523757971823215,6.24758434295654,2.29146075248718,0.559004247188568,1.36948323249817,0.848005652427673,34.9720077514648,8.77818393707275,2.27727937698364,-0.218712121248245
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,68.32,0.0,-0.884400010108948,0.0,3.20710682868958,0.0625,28.69775390625,59.939998626709,0.0754441767930984,55.1501998901367,0.0662912577390671,0.566941738128662,0.0899671390652657,7.43995237350464,0.309359222650528,0.277183800935745,0.0580769814550877,0.0,88.4161987304688,7.19091415405273,-0.0119623141363263,4.82612133026123,0.0441941730678082,0.472337663173676,0.0,0.722816228866577,14.1031160354614,0.782163381576538,1.26318860054016,-0.319627285003662
+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%2C1-4H3,46.61,0.200000002980232,2.36260008811951,0.0,14.5752172470093,0.768739402294159,22.3327293395996,46.6100006103516,1.55912888050079,47.8553123474121,2.27691268920898,4.0768575668335,0.0345866493880749,26.6833953857422,2.85160541534424,0.0995840206742287,0.0442177765071392,2.0,64.3017730712891,26.8269233703613,0.105088397860527,4.81326770782471,1.75979053974152,0.437660604715347,0.862528026103973,0.90041595697403,15.9969310760498,5.58187866210938,4.74719190597534,-0.317828595638275
+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%2C1-5H3,61.21,0.0,2.56389999389648,0.0,14.1458425521851,1.81046080589294,17.7066383361816,,1.69068372249603,30.3703002929688,3.02158188819885,3.91461849212646,0.029243690893054,28.9821853637695,3.3371479511261,0.0339662581682205,0.348924964666367,1.0,20.5660839080811,27.0011444091797,-0.321390956640244,6.00845670700073,2.27676701545715,0.479093760251999,1.34954237937927,0.96603375673294,31.9720726013184,6.57358312606812,3.71087574958801,-0.261359572410583
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,74.88,0.16666667163372,1.00569999217987,1.0,12.2077178955078,0.583911240100861,23.9633598327637,74.879997253418,1.36288523674011,52.3529205322266,1.47910904884338,3.01976370811462,0.043825626373291,35.5955009460449,1.50707244873047,0.190354615449905,0.554194211959839,2.0,104.083763122559,30.5196666717529,-0.275440156459808,3.3543438911438,0.703836143016815,0.570790827274323,0.260260671377182,0.809645414352417,34.9688529968262,1.01143252849579,2.82047343254089,-0.319395214319229
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,91.64,1.44224953651428,0.548799991607666,,6.75947093963623,0.357958495616913,7.75814199447632,68.2799987792969,0.642356038093567,32.2686004638672,0.643627762794495,1.60023438930511,0.0197377298027277,16.8178520202637,0.908044517040253,0.0,-0.00726375402882695,,0.0,15.5462341308594,-0.00685753207653761,3.59882807731628,0.545857548713684,0.521313905715942,0.23871710896492,1.0,16.0169982910156,0.301181435585022,2.39909482002258,-0.275286048650742
+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%2C2H3,46.61,0.25,2.34859991073608,0.0,10.9562530517578,1.01448941230774,14.9251155853271,,1.50785207748413,58.8973541259766,2.03949403762817,3.0411159992218,0.0267202332615852,36.1089019775391,2.11012005805969,0.157979279756546,0.205278247594833,2.0,88.2424621582031,24.7303981781006,-0.179456248879433,4.90685224533081,1.15123641490936,0.588421761989594,0.687051653862,0.842020690441132,34.9698524475098,5.51592206954956,2.16404747962952,-0.349143147468567
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,52.6,0.200000002980232,1.03460001945496,0.0,7.9423942565918,0.227670907974243,15.7966995239258,52.5999984741211,0.529799103736877,47.6247825622559,0.661310255527496,1.73768270015717,0.035435751080513,17.0978755950928,1.05902874469757,0.230027005076408,0.231138527393341,2.0,102.542419433594,15.9925518035889,-0.0625985562801361,4.60173416137695,0.636608183383942,0.45101073384285,0.255171269178391,0.76997298002243,15.9992876052856,1.07039713859558,3.26239967346191,-0.346024066209793
+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%2C1-4H3,63.68,0.57235711812973,0.97630000114441,0.0,14.8477916717529,1.77415037155151,18.3779468536377,,2.71335363388062,47.0122261047363,3.20906567573547,5.32120132446289,0.0278061665594578,27.4578647613525,3.65830731391907,0.157155781984329,0.391086637973785,3.0,103.869071960449,28.1590156555176,-0.524561107158661,5.03371953964233,2.60080742835999,0.562868893146515,1.26147377490997,0.842844247817993,15.9979362487793,0.953161716461182,3.6732223033905,-0.298735082149506
+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%2C1-2H3,52.6,0.200000002980232,-0.196199998259544,,12.1850347518921,0.227670907974243,16.936466217041,52.5999984741211,0.505391359329224,42.9652519226074,0.659422278404236,2.82898664474487,0.031036376953125,23.0978755950928,1.61302578449249,0.159247040748596,0.193818584084511,,86.9006729125977,21.9925518035889,-0.032525472342968,4.91119718551636,0.969862282276154,0.503902792930603,0.51934140920639,0.840752959251404,15.9979305267334,0.0384944416582584,4.05550718307495,-0.312769204378128
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,0.0,1.78069996833801,,5.96410179138184,0.38490018248558,11.1113405227661,0.0,0.636894524097443,15.7929525375366,0.51089733839035,1.46623921394348,0.0320686958730221,9.0,0.837939083576202,0.0,-0.000321628234814852,,0.0,9.0,-7.63912903494202e-05,6.0753436088562,0.478822350502014,0.555426597595215,0.165337100625038,1.0,12.1500968933105,3.17089247703552,1.42937791347504,-0.209916934370995
+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%2C1-2H3,123.04,0.25,3.20600008964539,1.0,16.0133018493652,2.71467137336731,19.1990852355957,,4.62140369415283,54.3469390869141,8.11710739135742,9.11801624298096,0.0288362111896276,52.0765380859375,8.16128063201904,0.113818727433681,0.348392695188522,2.0,75.7802581787109,46.0888442993164,-0.323000848293304,5.35171270370483,5.38505029678345,0.541366636753082,3.0725269317627,0.88618129491806,34.9688529968262,10.2784357070923,3.70980000495911,-0.349189281463623
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,20.23,0.0,2.68379998207092,,9.11668109893799,0.764585077762604,16.154333114624,20.2299995422363,2.30384564399719,67.3592910766602,2.87501883506775,3.44343066215515,0.0349247679114342,51.3382377624512,1.72171533107758,0.125486448407173,-0.111216224730015,,58.0433311462402,22.0907783508301,-0.0553342513740063,6.18343162536621,0.860857665538788,0.489685505628586,0.383553832769394,0.874513566493988,34.9729766845703,7.20278263092041,2.64125227928162,-0.356198877096176
+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%2C1H3,77.38,0.0,1.0974999666214,0.0,15.9834108352661,0.446607679128647,28.8979034423828,,0.696404218673706,64.737907409668,0.91174066066742,4.68397998809814,0.0336242653429508,41.1094207763672,3.18412828445435,0.057377252727747,0.0709676966071129,1.0,49.3120727539062,32.9799423217773,-0.0253239423036575,5.14125823974609,2.14270162582397,0.616965055465698,1.32538497447968,0.94262272119522,34.9688529968262,1.20450627803802,3.54245185852051,-0.266990154981613
+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%2C1-3H3,29.54,0.0,1.31169998645782,0.0,12.2967262268066,0.496786832809448,18.3748836517334,29.5400009155273,1.15595817565918,34.2197303771973,1.55945336818695,3.47625875473022,0.0307574942708015,21.9089260101318,2.33170771598816,0.0575064308941364,-0.0768917500972748,1.0,34.3550109863281,22.4948310852051,0.173260554671288,5.25433588027954,1.35410368442535,0.541794955730438,0.606803238391876,0.942493557929993,15.9959239959717,1.72055685520172,2.60248303413391,-0.332817196846008
+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%2C1-2H3,48.0,0.0,1.21010005474091,0.0,16.1613292694092,0.710176825523376,25.2402305603027,,1.4532151222229,66.2344284057617,1.782719373703,4.69231748580933,0.0381344109773636,38.1706161499023,3.0910267829895,0.13825848698616,-0.0707837417721748,1.0,91.5099029541016,33.7749366760254,0.278423577547073,4.93645620346069,2.1231734752655,0.385327041149139,1.13411295413971,0.861741483211517,34.9688529968262,1.46434199810028,6.04788780212402,-0.378121942281723
+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%2C1-4H3,29.54,0.0,1.38269996643066,0.0,12.8283252716064,0.613974988460541,15.9358358383179,29.5400009155273,1.34450352191925,38.8959655761719,2.09784436225891,3.4034059047699,0.0297879073768854,28.6216793060303,2.44951915740967,0.0560431443154812,-0.0808344781398773,1.0,29.9817733764648,22.446569442749,0.173467963933945,4.72395372390747,1.62706816196442,0.440291613340378,0.77486264705658,0.943956851959229,34.9693794250488,1.91185927391052,3.27590394020081,-0.382300406694412
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,54.57,0.0,2.87529993057251,1.0,11.5772085189819,3.33353495597839,9.28039073944092,54.5699996948242,5.41833448410034,45.3233528137207,3.47051763534546,4.15257549285889,0.0214564241468906,123.689979553223,1.05312252044678,0.133544847369194,0.540416538715363,1.0,57.7611846923828,37.9461097717285,-0.281187504529953,3.67474341392517,0.728197395801544,0.513417840003967,0.27329483628273,0.866455137729645,78.91943359375,8.26735019683838,2.86154270172119,-0.287688881158829
+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%2C1-2H3,59.32,0.0,3.34669995307922,0.0,17.2459125518799,1.84618031978607,25.4887657165527,59.3199996948242,2.49684023857117,86.3436126708984,2.70376133918762,5.13575649261475,0.0344775952398777,48.6109466552734,3.31092739105225,0.227557823061943,-0.061634935438633,1.0,168.230056762695,37.3119049072266,0.16561795771122,4.54064416885376,2.31452298164368,0.40102019906044,1.10724103450775,0.772442162036896,34.969856262207,11.2004013061523,3.63881087303162,-0.307072520256042
+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%29,73.21,0.696238338947296,1.11790001392365,0.0,12.8896455764771,0.995753526687622,19.1688804626465,,1.27205157279968,67.7149963378906,1.86974239349365,3.12200856208801,0.0323457643389702,39.8288803100586,2.39520812034607,0.228324890136719,0.399855703115463,2.0,135.310836791992,28.2292327880859,-0.441376090049744,5.18118906021118,1.28845059871674,0.543706953525543,0.822535634040833,0.771675109863281,34.969856262207,1.24970042705536,2.72560524940491,-0.335412532091141
+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%2C1-5H3,95.37,0.0,2.0171000957489,1.0,13.7544717788696,1.44108521938324,18.0543956756592,95.370002746582,1.90711963176727,26.9665679931641,2.66581845283508,4.55974721908569,0.0297475904226303,33.8215484619141,3.38412761688232,0.0432875975966454,0.413914769887924,0.0,26.2720928192139,33.8517189025879,-0.362432897090912,4.99172258377075,1.54264938831329,0.474883526563644,0.986797273159027,0.956712424755096,31.9720726013184,4.06869220733643,4.80460453033447,-0.309417396783829
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,76.43,0.0,2.14450001716614,1.0,11.0003433227539,3.39741611480713,13.6442794799805,76.4300003051758,5.49251508712769,23.409595489502,7.34266519546509,8.20757389068604,0.0282596331089735,32.6803894042969,5.65989065170288,0.012032856233418,0.0125428251922131,0.0,5.80968856811523,31.7858638763428,-0.0109102427959442,5.35234975814819,3.38220000267029,0.512287437915802,1.82041966915131,0.987967133522034,31.9730739593506,4.59888029098511,2.99864721298218,-0.34125080704689
+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%29,67.12,0.0,0.391799986362457,0.0,9.82838535308838,0.379690766334534,,,0.94354808330536,,1.20997631549835,3.29184412956238,,24.036678314209,2.21097350120544,,-0.0672471523284912,0.0,,21.6682167053223,0.0325915552675724,6.25758361816406,1.46519470214844,,0.568450570106506,,31.9720726013184,0.153507232666016,,-0.366386115550995
+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%29,69.81,0.94494080543518,-0.600399971008301,0.0,14.9495706558228,0.95981878042221,19.979606628418,,2.15444278717041,63.9384346008301,2.86790466308594,5.49305438995361,0.0305262710899115,30.9054145812988,3.94646501541138,0.245446741580963,-0.129058614373207,2.0,160.646194458008,32.0737266540527,-0.146106049418449,4.42482376098633,2.84948754310608,0.577828168869019,1.86750531196594,0.754553258419037,18.9984073638916,0.360480159521103,3.03840184211731,-0.35058930516243
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,6.48,0.0,-0.993799984455109,0.0,8.96549510955811,0.381720691919327,13.6973428726196,,1.10406935214996,16.4586944580078,1.87841093540192,3.91961240768433,0.031651396304369,14.7199764251709,3.16491675376892,0.0154491141438484,-0.0609587766230106,0.0,6.68570184707642,16.9971122741699,0.0812335163354874,7.34404706954956,2.56391787528992,0.556882560253143,1.51187324523926,0.984550893306732,14.0040864944458,0.987638413906097,2.68493819236755,-0.276660978794098
+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%2C1-2H3,46.53,0.333333343267441,2.53690004348755,0.0,15.3877849578857,1.32889437675476,19.7861022949219,46.5299987792969,1.93664383888245,51.9137878417969,2.17081260681152,4.21947526931763,0.0316938906908035,110.83959197998,2.61257028579712,0.103178270161152,-0.100788466632366,1.0,64.4129104614258,35.6337203979492,0.129028648138046,5.514732837677,1.94318199157715,0.461307406425476,1.28193199634552,0.896821737289429,78.9193344116211,6.43586158752441,4.7866268157959,-0.371004849672318
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,80.87,0.16666667163372,0.470899999141693,1.0,8.69799613952637,0.348629206418991,18.6562900543213,80.870002746582,0.552688717842102,48.9230346679688,0.579788684844971,1.57733941078186,0.0422575585544109,24.2972278594971,0.75281822681427,0.287825226783752,0.666885256767273,2.0,127.071968078613,24.7335586547852,-0.412969946861267,3.17193746566772,0.340150713920593,0.494699418544769,0.0879847630858421,0.712174773216248,30.973762512207,0.221746817231178,2.62807273864746,-0.319486886262894
+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%29,88.2,0.0,-3.40750002861023,0.0,12.8791284561157,0.155502110719681,22.4637088775635,88.1999969482422,0.109956599771976,52.3657913208008,0.0777510553598404,3.191890001297,0.037998378276825,22.6289024353027,2.08023023605347,0.187442094087601,0.106714904308319,1.0,110.811172485352,20.6610164642334,-0.029239559546113,3.72172856330872,1.3459450006485,0.501144230365753,0.863338470458984,0.812557876110077,15.995924949646,11.6110563278198,5.60416793823242,-0.36618372797966
+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%2C2-6H3,43.37,0.16666667163372,3.76399993896484,0.0,14.025710105896,1.81525766849518,24.4496212005615,43.3699989318848,2.77576041221619,55.4922256469727,3.13606452941895,4.71444368362427,0.0353352651000023,24.3234062194824,3.07025861740112,0.119177713990211,0.0566780343651772,2.0,82.4629364013672,24.3283672332764,-0.150567620992661,4.73956394195557,1.94815766811371,0.523678362369537,0.93906831741333,0.88082230091095,15.9969291687012,14.1676959991455,3.08830142021179,-0.307410597801208
+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%2C1-2H3,57.65,0.0,0.368099987506866,0.0,14.9542226791382,0.572224676609039,20.9096069335938,57.6500015258789,0.878164649009705,60.9807548522949,0.883155941963196,3.49682211875916,0.0291053652763367,34.963996887207,2.00204133987427,0.0949009284377098,0.0494445040822029,1.0,68.177848815918,32.4023704528809,0.0263792183250189,3.44582653045654,1.24787724018097,0.608935713768005,0.628140270709991,0.905099093914032,19.0012607574463,0.135497614741325,7.31224298477173,-0.332377970218658
+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%29,148.45,1.42381393909454,0.809000015258789,0.0,15.4249572753906,0.854319393634796,25.6606636047363,,1.43145215511322,78.8129806518555,1.94524192810059,3.94491815567017,0.0366851538419724,46.9272727966309,2.69532346725464,0.210998073220253,0.595542311668396,3.0,147.589691162109,42.0036354064941,-0.673881828784943,4.83738660812378,1.61581027507782,0.547962009906769,0.833499372005463,0.789001941680908,34.9688529968262,0.654480993747711,4.02977228164673,-0.36176261305809
+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%29,164.57,1.42381393909454,-0.258599996566772,0.0,14.7140941619873,0.838079810142517,26.77512550354,,1.44807934761047,67.4591751098633,1.95552241802216,3.98130059242249,0.0463331416249275,38.5745086669922,2.70116305351257,0.182875126600266,0.756403386592865,3.0,105.680397033691,39.3842658996582,-0.682878851890564,4.85228109359741,1.64937102794647,0.518508553504944,0.816033720970154,0.817124843597412,31.9720726013184,0.0668739601969719,4.50301551818848,-0.381221890449524
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,39.67,0.0,0.353899985551834,0.0,8.03301525115967,0.227670907974243,21.9305324554443,38.0499992370605,0.559204041957855,35.4156150817871,0.819384932518005,2.24942445755005,0.0484313443303108,14.7199764251709,1.58639764785767,0.0532699599862099,-0.0379227101802826,0.0,24.1215419769287,15.498556137085,0.033585824072361,4.88621807098389,1.0926661491394,0.528983056545258,0.547699630260468,0.946730017662048,14.0040864944458,0.125245213508606,3.14193868637085,-0.328825294971466
+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%2C1H3,22.0,0.0,2.90359997749329,0.0,13.2544221878052,0.905696094036102,24.6280288696289,,1.70571434497833,65.418815612793,2.31763672828674,4.49364709854126,0.0380744226276875,29.640588760376,3.27712106704712,0.0854350924491882,-0.0114829326048493,1.0,55.262767791748,28.5760021209717,-0.0509561449289322,3.66526317596436,2.46219682693481,0.480549663305283,1.35810506343842,0.914564907550812,19.0004138946533,8.43089294433594,3.90969157218933,-0.304261177778244
+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%2C1H3,64.28,0.5,1.04019999504089,0.0,13.0192022323608,0.66884708404541,13.71484375,52.5999984741211,1.14801645278931,59.9668426513672,1.30554282665253,3.21019530296326,0.0221243146806955,39.6767501831055,2.08590865135193,0.0253423061221838,-0.046412356197834,2.0,15.7096729278564,31.2985782623291,0.0102788805961609,,1.3685896396637,0.554249048233032,0.679407715797424,0.974657714366913,,1.08201599121094,2.42781758308411,
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,62.25,0.5,1.60689997673035,0.0,8.89706134796143,0.564293265342712,24.5556125640869,,1.00232315063477,82.398193359375,0.980071365833282,2.13063788414001,0.0487762093544006,39.8216552734375,1.20427596569061,0.333588451147079,-0.126059740781784,1.0,167.939849853516,21.5159511566162,0.185315892100334,3.69126772880554,0.772702872753143,0.559747695922852,0.340672612190247,0.666411519050598,34.9710578918457,2.58212757110596,1.85069048404694,-0.329835563898087
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,107.22,2.35033822059631,-1.75929999351501,0.0,5.96715831756592,0.335568726062775,29.9989013671875,,0.61109459400177,89.4336395263672,0.649395048618317,1.4760023355484,0.0818596631288528,16.6468143463135,0.822777032852173,0.78824496269226,-0.218943372368813,1.0,288.866119384766,14.3246440887451,0.0723711773753166,4.17457628250122,0.387654721736908,0.543112874031067,0.139851212501526,0.2117550522089,16.0007839202881,3.09513640403748,1.39751589298248,-0.393215447664261
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,66.15,0.5,-0.228699997067451,0.0,5.24221324920654,0.20114566385746,17.2186660766602,63.3199996948242,0.373803436756134,45.8219032287598,0.38775846362114,1.19119846820831,0.0526465475559235,11.9089260101318,0.691772222518921,0.314969748258591,0.0243179220706224,1.0,103.014526367188,10.8303689956665,-0.0614637583494186,4.15986633300781,0.355156183242798,0.559618651866913,0.104194834828377,0.685030281543732,16.0060253143311,0.0523036904633045,2.4508945941925,-0.331026911735535
+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%2C1H3,94.88,1.44224953651428,1.00969994068146,0.0,12.8761119842529,0.792937934398651,11.9168338775635,71.5199966430664,1.214390873909,52.4311027526855,1.68843078613281,3.48698663711548,0.0179451312869787,32.6839714050293,2.42873668670654,0.0,0.0224138014018536,4.0,0.0,29.7901458740234,0.0936954021453857,,1.75879836082458,0.403466612100601,1.10155487060547,1.0,,1.01949405670166,3.84795570373535,
+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%29,88.27,0.5,0.309899985790253,0.0,8.64113235473633,0.508093118667603,18.967529296875,,1.02563977241516,76.8905715942383,1.10239863395691,2.09870171546936,0.0433168597519398,34.9709358215332,1.11214649677277,0.299039959907532,-0.140970304608345,1.0,130.943222045898,21.312183380127,0.109528243541718,3.67631340026855,0.595783889293671,0.57121741771698,0.308638602495193,0.700960040092468,34.970157623291,0.0960380136966705,2.01973438262939,-0.329860895872116
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,26.02,0.0,0.575399994850159,,5.0206446647644,0.285207271575928,16.3218841552734,26.0200004577637,0.329329013824463,33.9657745361328,0.259733587503433,1.12198138237,0.0467580445110798,16.0727424621582,0.588768482208252,0.0599897131323814,-0.00201437715440989,,20.9406776428223,10.1179227828979,-0.0010634494246915,5.52943229675293,0.440440118312836,0.476951628923416,0.095069095492363,0.94001030921936,34.9688529968262,0.33108514547348,1.85314762592316,-0.302465289831161
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,0.0,3.35560011863708,0.0,11.1418514251709,3.21428561210632,1.59886407852173,0.0,16.2994041442871,13.7983531951904,0.0,6.42857122421265,0.0042482097633183,448.554656982422,0.0,0.0,-0.00715739000588655,0.0,0.0,43.2636795043945,0.00477159349247813,13.6504907608032,0.0,0.738990128040314,0.0,1.0,126.907501220703,11.2600517272949,1.43325877189636,-0.104324869811535
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,38.83,0.0,1.3128000497818,0.0,8.89595317840576,0.613547742366791,17.2970294952393,,1.10687875747681,42.9731178283691,1.29663181304932,2.53556561470032,0.0309321749955416,17.3234062194824,1.56783843040466,0.112738326191902,-0.0797488838434219,1.0,63.0423889160156,17.6604595184326,0.128975421190262,4.45151567459106,0.912188827991486,0.534233093261719,0.44832056760788,0.887261688709259,15.9969234466553,1.72344386577606,1.34012496471405,-0.349864095449448
+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%2C1-3H3,182.82,5.04098844528198,-3.39549994468689,0.0,17.6565856933594,1.87493407726288,34.6532211303711,181.619995117188,4.17410087585449,104.460876464844,6.37066555023193,7.00558853149414,0.0531782023608685,38.9157295227051,5.48943710327148,0.404272198677063,-0.084120087325573,3.0,263.441284179688,38.321475982666,-0.253435164690018,,4.17581415176392,0.434723198413849,2.8578634262085,0.595727801322937,,11.5294198989868,3.03789210319519,
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,80.67,0.5,0.24549999833107,0.0,4.47081708908081,0.111803397536278,,70.0,0.079056940972805,,0.079056940972805,0.803438544273376,,13.9738206863403,0.370425850152969,,0.191814437508583,1.0,,12.6378469467163,-0.0394734553992748,1.98255825042725,0.0,,0.0,,30.9745693206787,0.0602702498435974,,-0.342293620109558
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,45.61,0.0,0.376700013875961,0.0,9.11574077606201,0.223606795072556,11.6498918533325,45.6100006103516,0.577858865261078,23.7863330841064,0.871702790260315,2.30688452720642,0.0232668351382017,19.2622108459473,1.6610734462738,0.0567124038934708,0.14406281709671,1.0,28.3963565826416,15.1702184677124,-0.0693128257989883,5.46899223327637,1.05626559257507,0.462878823280334,0.499101728200912,0.94328761100769,31.9720706939697,0.141902893781662,3.69869017601013,-0.267496883869171
+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%2C1-4H3,94.88,1.44224953651428,1.12249994277954,0.0,12.9179286956787,1.06794381141663,8.77886390686035,71.5199966430664,1.78220582008362,48.5055122375488,2.66484522819519,3.16128253936768,0.0143371839076281,31.6839733123779,2.42342233657837,0.0,0.00787213258445263,4.0,0.0,27.7901458740234,0.0899641513824463,,1.3601850271225,0.423740535974503,0.729861319065094,1.0,,1.2600063085556,2.56406879425049,
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,0.0,4.80690002441406,0.0,13.3656196594238,2.48497605323792,12.4180469512939,0.0,2.37673115730286,50.9533081054688,3.64608716964722,3.8926100730896,0.0222950931638479,57.5637664794922,2.88878059387207,0.0,-0.0154476864263415,0.0,0.0,29.7586860656738,0.012772997841239,6.19721698760986,1.95020616054535,0.488734126091003,1.02205514907837,1.0,34.9729804992676,23.1062870025635,2.25010180473328,-0.144389227032661
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,74.86,0.94494080543518,-0.758099973201752,0.0,9.42581939697266,0.855325043201447,14.1906690597534,,1.65964698791504,40.2810440063477,2.54656839370728,3.21429538726807,0.0322807133197784,25.1711368560791,2.48804807662964,0.0795208737254143,0.276938706636429,3.0,34.9575386047363,27.1703758239746,-0.261385858058929,5.98864841461182,1.39613258838654,0.567252159118652,0.823575437068939,0.920479118824005,31.9748306274414,0.574715614318848,1.99734079837799,-0.273743838071823
+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%2C1-4H3,35.53,0.0,3.67880010604858,0.0,15.8600549697876,1.68096351623535,27.7917022705078,35.5299987792969,2.22246408462524,53.8779373168945,2.40153884887695,4.76929140090942,0.038043599575758,28.3234062194824,3.09532594680786,0.118906587362289,0.0654188469052315,1.0,86.8639297485352,29.6604595184326,-0.0492792539298534,5.01649141311646,2.11736416816711,0.501408517360687,0.959482610225677,0.881093382835388,15.9969320297241,13.5335693359375,3.10088753700256,-0.311301827430725
+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%29,70.5,0.0,0.995999991893768,0.0,7.6894268989563,0.249712124466896,25.6894435882568,,0.483388423919678,48.8180389404297,0.637202382087708,1.9336199760437,0.058551874011755,16.6289024353027,1.29321253299713,0.21371166408062,0.360863924026489,0.0,93.7652893066406,16.99338722229,-0.295625060796738,4.52808856964111,0.795491576194763,0.587241291999817,0.39181986451149,0.786288321018219,15.995922088623,0.992016017436981,1.84813702106476,-0.32576185464859
+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%29,138.27,0.94494080543518,0.29449999332428,0.0,13.5314903259277,0.887907803058624,27.4814910888672,,1.56691825389862,75.8933410644531,2.12365484237671,3.91054916381836,0.0417136177420616,41.7383232116699,2.6632125377655,0.145772740244865,0.618896842002869,2.0,96.0370407104492,37.339729309082,-0.718420326709747,4.86093854904175,1.45293772220612,0.575583219528198,0.72405070066452,0.854227244853973,34.9693794250488,0.0867302492260933,2.89619183540344,-0.352498441934586
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,46.53,0.16666667163372,0.328500002622604,0.0,7.48732471466064,0.199535593390465,23.2638454437256,46.5299987792969,0.327908039093018,48.8239860534668,0.329024136066437,1.54028749465942,0.0497516058385372,15.3234071731567,0.875606000423431,0.256534099578857,0.0776524692773819,1.0,119.95531463623,14.3283681869507,-0.00718582887202501,4.60718822479248,0.562857329845428,0.596919357776642,0.239338234066963,0.743465900421143,15.996922492981,0.107912249863148,1.62013173103333,-0.360452473163605
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,3.29780006408691,0.0,4.27964496612549,1.4578629732132,31.2099933624268,0.0,0.0,59.8667755126953,0.0,0.0,0.0847591906785965,29.6403045654297,0.0,0.203269436955452,0.0624099485576153,0.0,74.8477935791016,10.4369974136353,0.0,4.8744969367981,0.0,0.400010496377945,0.0,0.796730577945709,34.9710578918457,10.8754844665527,0.827680468559265,-0.168993905186653
+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%29,35.83,0.0,1.98919999599457,0.0,8.7849349975586,0.560337424278259,16.0426025390625,35.8300018310547,0.73736035823822,48.2861633300781,0.559092283248901,1.80258059501648,0.0348695367574692,22.0005779266357,0.967251718044281,0.127326384186745,0.24727563560009,0.0,58.5796928405762,18.9083728790283,-0.0835680961608887,3.56511473655701,0.630167424678802,0.641086578369141,0.270296722650528,0.872673630714417,19.0012550354004,3.95691657066345,2.28128528594971,-0.335421353578568
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,86.71,0.0,0.920199990272522,1.0,10.4726762771606,1.09599328041077,10.7445650100708,86.7099990844727,1.8405876159668,26.9598426818848,2.75828766822815,5.16705656051636,0.023120803758502,32.4548568725586,3.89250564575195,0.0953172892332077,0.2088283598423,1.0,44.295295715332,32.3120613098145,-0.118126168847084,5.18894386291504,2.96262621879578,0.527321457862854,1.43813097476959,0.904682695865631,31.9730739593506,0.846768021583557,3.701984167099,-0.310874938964844
+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,58.04,0.0,1.23249995708466,0.0,9.32060432434082,0.55030745267868,23.6633796691895,,1.15677285194397,69.7932662963867,1.69709599018097,3.23851728439331,0.042633630335331,23.2730026245117,2.42321848869324,0.210147112607956,0.274719446897507,0.0,116.640106201172,22.9904937744141,-0.10408503562212,3.53008604049683,1.42742276191711,0.595258414745331,0.812174081802368,0.789852857589722,18.9994087219238,1.51905620098114,2.41617774963379,-0.314658999443054
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,94.0,0.25,-0.0861999988555908,1.0,7.10682487487793,0.587174296379089,14.4819898605347,94.0,1.01645171642303,47.5351104736328,1.08075726032257,2.13226652145386,0.0366498604416847,24.4615612030029,1.02398812770844,0.321969836950302,0.349547892808914,1.0,127.224594116211,24.2630100250244,-0.282145082950592,4.41748332977295,0.354670852422714,0.646952390670776,0.0,0.67803019285202,31.9726791381836,0.0074304398149252,1.8970068693161,-0.348336189985275
+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%29,95.18,1.62865054607391,-0.986199975013733,0.0,12.2593088150024,0.727733850479126,20.5465145111084,80.6699981689453,1.24337410926819,86.375473022461,1.37565720081329,3.17750811576843,0.0353874899446964,40.4512176513672,2.01516962051392,0.232054114341736,0.0776693597435951,3.0,134.734146118164,31.2985782623291,0.0330509319901466,3.6125431060791,1.30798602104187,0.556563258171082,0.613401293754578,0.767945885658264,34.9688529968262,0.972590446472168,2.30373597145081,-0.35851177573204
+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%29,41.82,0.0,1.73619997501373,,8.3441276550293,0.255252510309219,19.7376098632812,41.8199996948242,0.570337891578674,41.9198684692383,0.765579283237457,2.14216327667236,0.041706096380949,16.9089260101318,1.42868208885193,0.159357875585556,0.199997544288635,0.0,75.416877746582,17.3286457061768,-0.0879223123192787,4.77080821990967,0.969816863536835,0.504502236843109,0.464180260896683,0.840642154216766,15.995922088623,3.01439046859741,3.15498352050781,-0.325481712818146
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,1.77209997177124,,4.5206446647644,0.188982233405113,9.27934169769287,0.0,0.218217894434929,23.1267738342285,0.188982233405113,0.985086858272552,0.0303737428039312,14.7127532958984,0.560145676136017,0.0,-0.0041178073734045,,0.0,8.95173740386963,-0.000310150673612952,5.88618183135986,0.31843826174736,0.444291889667511,0.0727392956614494,1.0,34.9688529968262,3.14033842086792,2.03521180152893,-0.199085682630539
+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%29,60.36,0.409913837909698,0.873000025749207,0.0,17.6223011016846,2.44885730743408,18.6943874359131,57.5299987792969,6.48212814331055,50.6437072753906,11.4271841049194,10.211859703064,0.0319197401404381,29.3234062194824,8.7630443572998,0.208968997001648,-0.0112868472933769,1.0,122.386558532715,30.9962768554688,-0.00525162275880575,3.90956783294678,7.03657674789429,0.511137962341309,5.27171230316162,0.791031002998352,15.9969329833984,0.762129008769989,3.57300472259521,-0.392544031143188
+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%2C1-2H3,65.82,0.0,1.35889995098114,0.0,15.9787864685059,0.675431251525879,28.4911479949951,,1.32937717437744,57.9660453796387,1.67420542240143,4.47845315933228,0.0404069423675537,38.8905944824219,2.99605178833008,0.0854233056306839,0.0666452944278717,1.0,60.232421875,34.6886711120605,0.138980746269226,4.53281450271606,1.93850481510162,0.490021258592606,1.08461558818817,0.914576709270477,34.9688529968262,1.84660923480988,3.34667325019836,-0.356752663850784
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,65.57,0.333333343267441,1.23819994926453,1.0,8.82214546203613,2.16845107078552,11.7591876983643,65.5699996948242,2.17930173873901,48.998649597168,2.579829454422,2.31156826019287,0.0295417234301567,43.8865509033203,1.21872746944427,0.190039351582527,0.00805314723402262,1.0,75.6458358764648,26.7360820770264,-0.225631818175316,3.93399167060852,0.538121998310089,0.55701607465744,0.0,0.809960663318634,34.9710578918457,1.5331392288208,2.22526574134827,-0.37572768330574
+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%29,92.23,0.16666667163372,0.604600012302399,0.0,12.1523876190186,0.34454944729805,31.6292533874512,,0.781716525554657,62.3957939147949,1.13643515110016,3.08841872215271,0.0499563403427601,24.7633590698242,2.01892852783203,0.218183860182762,0.566846787929535,0.0,138.140472412109,24.8240356445312,-0.520853102207184,4.61105537414551,1.29169356822968,0.475981473922729,0.744679570198059,0.781816124916077,15.9969310760498,0.365541160106659,5.33748865127563,-0.335649520158768
+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%2C1H3,94.88,1.44224953651428,1.56050002574921,0.0,12.7255487442017,0.588813781738281,9.7182502746582,71.5199966430664,1.13761103153229,58.6639213562012,1.60648703575134,3.12361669540405,0.0163868237286806,39.3967247009277,2.28157877922058,0.0,-0.0224957801401615,4.0,0.0,29.7418823242188,0.163731664419174,,1.5752956867218,0.457178920507431,0.927684962749481,1.0,,2.4351601600647,2.44083213806152,
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,26.02,0.0,1.54589998722076,0.0,6.73205089569092,0.516346037387848,12.4518747329712,26.0200004577637,1.01162731647491,20.8127956390381,0.882540822029114,1.88237142562866,0.0348951853811741,10.3599882125854,0.982852399349213,0.0518336184322834,-0.00169519090559334,0.0,18.4961261749268,10.1661853790283,0.000671955232974142,5.95733261108398,0.630813658237457,0.659164190292358,0.205973982810974,0.948166370391846,14.0030784606934,2.38980674743652,2.67371153831482,-0.302248537540436
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,3.01099991798401,0.0,3.52371573448181,0.647939085960388,34.5461845397949,0.0,0.0,62.5925102233887,0.0,0.0,0.101201772689819,23.4295959472656,0.0,0.219263821840286,0.0760045647621155,0.0,74.8477935791016,9.06704521179199,0.0,3.84999990463257,0.0,0.400000005960464,0.0,0.780736148357391,34.9701538085938,9.06612110137939,0.726821482181549,-0.160444676876068
+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,46.01,0.0,0.889299988746643,0.0,12.960280418396,0.821686208248138,23.5972156524658,,1.76092565059662,60.491382598877,2.47250819206238,4.08555698394775,0.0439839847385883,38.9199523925781,2.80778479576111,0.176224961876869,0.104362353682518,0.0,94.5439224243164,28.9003086090088,-0.178412735462189,6.18669652938843,1.93493592739105,0.406771689653397,1.02913534641266,0.823775053024292,34.970157623291,0.790854513645172,4.58264636993408,-0.375481575727463
+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%2C1-2H3,29.54,0.0,1.72500002384186,0.0,10.1212186813354,1.33302557468414,13.5584335327148,,1.69994032382965,36.9182052612305,1.79290997982025,3.02722191810608,0.0288320276886225,25.6216793060303,1.79151511192322,0.0935356169939041,-0.0664209350943565,1.0,43.9856834411621,20.5017585754395,-0.0134287076070905,5.12343740463257,1.13378620147705,0.595807790756226,0.570277631282806,0.906464397907257,34.9688529968262,2.97562503814697,1.71599566936493,-0.352608799934387
+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%29,69.81,0.94494080543518,-1.26279997825623,0.0,14.6900577545166,1.22196161746979,22.4245643615723,,2.77030611038208,62.9228439331055,3.90453624725342,6.15674209594727,0.0366144403815269,30.9054145812988,4.78015518188477,0.282900810241699,-0.124323338270187,2.0,173.262969970703,33.0737266540527,-0.154291987419128,4.42621755599976,3.37702131271362,0.642555117607117,2.20120310783386,0.717099189758301,18.9984073638916,1.5946638584137,3.57597827911377,-0.35058867931366
+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%2C1-2H3,6.48,0.0,2.61719989776611,0.0,11.3226308822632,0.534113764762878,21.9862518310547,,1.39080572128296,33.1558685302734,1.92098355293274,3.7508020401001,0.0372482948005199,19.7199764251709,2.5759642124176,0.0128734828904271,-0.0586581453680992,0.0,7.59872722625732,22.0247287750244,0.0335275791585445,6.72762775421143,1.72290027141571,0.512872457504272,0.924260079860687,0.987126529216766,14.0040912628174,6.84973573684692,2.6763608455658,-0.228770405054092
+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%2C1H3,86.99,1.43247032165527,-0.797699987888336,0.0,8.22705173492432,0.310001134872437,23.6414070129395,86.9899978637695,0.530334234237671,68.4231491088867,0.55855268239975,1.74266445636749,0.0541195198893547,18.8723449707031,1.00013327598572,0.445437699556351,0.0160555709153414,1.0,194.583648681641,16.9925518035889,0.0289557874202728,4.66600036621094,0.605089843273163,0.633812963962555,0.284876465797424,0.554562330245972,15.998927116394,0.636325299739838,2.39588069915771,-0.358670502901077
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,115.41,0.5,0.958400011062622,1.0,10.3642416000366,1.09271574020386,16.1208992004395,103.730003356934,1.95733618736267,36.0461349487305,1.89544641971588,4.15885210037231,0.0342569425702095,32.0105018615723,1.84313929080963,0.0539181753993034,0.346277505159378,2.0,25.3732376098633,31.4600963592529,-0.249108284711838,,1.06243455410004,0.564497172832489,0.536446928977966,0.946081817150116,,0.918530583381653,2.67807078361511,
+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%2C1-2H3,57.65,0.0,2.28889989852905,0.0,13.8894453048706,0.728827059268951,24.6749782562256,,1.1477210521698,79.989128112793,1.19445610046387,3.28975582122803,0.0314102992415428,40.6767501831055,1.97649586200714,0.120219744741917,0.020424934104085,1.0,94.4409866333008,32.3541069030762,0.105499461293221,3.5683126449585,1.22076666355133,0.598283767700195,0.569334506988525,0.879780232906342,34.9688529968262,5.23906326293945,3.5645067691803,-0.33238160610199
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,52.6,0.142857149243355,2.50939989089966,0.0,12.1685667037964,0.775280058383942,10.090277671814,52.5999984741211,2.17047929763794,63.9165077209473,3.04640102386475,3.74773645401001,0.0211741831153631,51.9488906860352,2.35550689697266,0.218550175428391,0.249956741929054,2.0,104.14720916748,27.7995014190674,-0.36782830953598,4.97729873657227,1.4594361782074,0.577430248260498,0.593032777309418,0.781449854373932,34.9720077514648,6.29708814620972,1.56814205646515,-0.316024452447891
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,68.1,0.16666667163372,-0.604300022125244,0.0,6.06563568115234,0.262047737836838,24.5321826934814,66.4800033569336,0.466365814208984,59.790771484375,0.444766581058502,1.50112199783325,0.0637118816375732,12.9089260101318,0.832553684711456,0.347330123186111,-0.0663744285702705,0.0,133.739044189453,11.8303689956665,0.0383387245237827,4.74380397796631,0.497930467128754,0.521785259246826,0.210006877779961,0.652669906616211,15.9959192276001,0.365178495645523,1.31474304199219,-0.38659006357193
+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%2C10-11H2,21.76,0.0,1.63339996337891,0.0,9.50421237945557,0.332278817892075,20.8257007598877,,0.569417059421539,44.9130897521973,0.771231472492218,2.63228487968445,0.0407476983964443,18.5489387512207,1.72765398025513,0.0879849195480347,-0.0858616009354591,0.0,44.9681282043457,20.3283672332764,0.0801350101828575,4.78121376037598,1.16826987266541,0.587531268596649,0.582435548305511,0.912015080451965,15.9977884292603,2.66799545288086,4.53272914886475,-0.391415148973465
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,71.84,0.5,-0.154499992728233,0.0,6.07311105728149,0.33947429060936,12.9698791503906,60.1599998474121,0.607304692268372,32.2011451721191,0.487679213285446,1.47363948822021,0.0346424616873264,13.2689142227173,0.74143785238266,0.049009695649147,-0.00794222764670849,2.0,18.3488655090332,12.439302444458,-0.027372021228075,3.59801554679871,0.479971617460251,0.512897968292236,0.19537553191185,0.950990319252014,15.9959201812744,0.023870250210166,2.28936553001404,-0.322605133056641
+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%2C1-2H3,120.8,0.0,2.86400008201599,1.0,14.8586015701294,2.61967253684998,16.282564163208,,4.10390710830688,51.0756568908691,5.87103366851807,8.13221454620361,0.027114249765873,50.0765380859375,6.14553833007812,0.151300385594368,0.441799938678741,1.0,90.8584365844727,44.4209365844727,-0.365675359964371,4.913902759552,3.69557547569275,0.490301907062531,2.51648759841919,0.848699629306793,34.9688529968262,8.20249557495117,3.92258596420288,-0.322591662406921
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,46.53,0.16666667163372,0.655900001525879,0.0,6.07311105728149,0.199535593390465,22.3704032897949,46.5299987792969,0.340111911296844,49.3393783569336,0.332247048616409,1.28840231895447,0.0589174292981625,13.3234071731567,0.715364038944244,0.331101775169373,0.0962759256362915,1.0,125.716278076172,12.3283681869507,-0.022533169016242,4.37141132354736,0.431162893772125,0.547521710395813,0.156356409192085,0.668898224830627,15.9969205856323,0.430204808712006,1.54696917533875,-0.360448181629181
+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%29,98.69,0.0,1.38370001316071,1.0,15.370587348938,1.75362348556519,19.5175552368164,98.6900024414062,2.24464058876038,38.569465637207,4.13768196105957,5.10747289657593,0.029678538441658,37.2360305786133,4.45813608169556,0.0831473544239998,0.287029683589935,1.0,54.6803512573242,36.5895004272461,-0.253193527460098,4.95711231231689,1.91632831096649,0.622092425823212,1.23023462295532,0.916852653026581,31.9720726013184,1.91462564468384,4.23596906661987,-0.317920565605164
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,58.56,0.0,0.662400007247925,0.0,11.1053504943848,0.811649680137634,16.866096496582,,1.23545789718628,32.2686538696289,0.925720572471619,2.28188681602478,0.0316236652433872,19.9888896942139,1.06164133548737,0.123665146529675,0.569532632827759,1.0,65.9552917480469,19.6581287384033,-0.482667744159698,4.56618022918701,0.74420577287674,0.550982534885406,0.418345719575882,0.876334846019745,15.9959239959717,0.43877375125885,4.82265090942383,-0.291318774223328
+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%2C1H3,96.22,1.18558597564697,-6.03840017318726,0.0,19.1037082672119,0.434377789497375,24.1484375,,0.792209148406982,59.5284996032715,0.89466255903244,5.9690318107605,0.0329870842397213,34.6468124389648,3.95050001144409,0.155650928616524,-0.271552234888077,1.0,113.945411682129,32.6567344665527,0.193350970745087,4.39956474304199,2.46282744407654,0.501382827758789,1.52827513217926,0.844349086284637,16.0008087158203,36.4622764587402,4.31369400024414,-0.410305976867676
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,63.64,0.5,0.0841000005602837,0.0,5.73548746109009,0.306806236505508,12.4490804672241,63.6399993896484,0.681834280490875,27.3677425384521,0.65086829662323,1.38297247886658,0.0382654219865799,12.6289024353027,0.65975022315979,0.0644091591238976,-0.0305178519338369,2.0,20.954553604126,12.1040439605713,0.0779091194272041,3.56071877479553,0.252809941768646,0.470876604318619,0.0864295363426208,0.935590863227844,15.9959201812744,0.0070728100836277,2.27213001251221,-0.293507546186447
+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%29,55.12,0.25,-0.300300002098083,0.0,10.2831439971924,0.86154294013977,13.889476776123,52.5699996948242,2.21879625320435,36.8664703369141,2.41852307319641,3.85517859458923,0.0334398560225964,59.5270042419434,1.92071497440338,0.159366115927696,0.146929457783699,1.0,66.1938323974609,21.1477851867676,-0.106204174458981,5.59820222854614,1.31177186965942,0.601592779159546,0.671682357788086,0.840633869171143,78.9183349609375,0.0901800915598869,1.74038791656494,-0.364678919315338
+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%2C1-2H3,59.32,0.0,5.22319984436035,0.0,22.5333557128906,8.88493728637695,19.3551902770996,59.3199996948242,13.1485500335693,69.2001647949219,14.1789312362671,9.6961727142334,0.0254073049873114,205.715759277344,5.17225170135498,0.118648201227188,-0.0436582155525684,1.0,90.3857574462891,56.4373474121094,0.150785148143768,4.6139087677002,4.03642845153809,0.556792378425598,1.77733945846558,0.88135176897049,78.92138671875,27.2818183898926,3.18870258331299,-0.310035556554794
+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%29,86.34,0.5,-0.171800002455711,0.0,9.59261512756348,0.463307350873947,22.8331527709961,,0.730402410030365,55.6221199035645,0.86939126253128,2.50796556472778,0.0431851707398891,28.0616321563721,1.65632140636444,0.0967029333114624,0.141891732811928,2.0,51.1294212341309,22.748140335083,-0.153930246829987,,1.06995296478271,0.446808874607086,0.524088442325592,0.903297066688538,,0.0295152403414249,2.78375554084778,
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.0,0.0,5.35629987716675,0.0,17.550178527832,5.49936676025391,0.498408377170563,0.0,21.6349868774414,68.0591278076172,46.4662895202637,15.9948968887329,0.00107384938746691,105.840286254883,14.6378126144409,0.0,-0.113140396773815,0.0,0.0,46.4691123962402,-0.516125321388245,9.5758123397827,13.1021499633789,0.410100698471069,10.4271688461304,1.0,34.9789161682129,28.6899490356445,2.10981607437134,-0.189911141991615
+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%2C1-2H3,100.3,0.0,2.35870003700256,1.0,13.3237657546997,1.1253889799118,31.2263431549072,,1.77220225334167,47.0465965270996,2.76216554641724,5.09321546554565,0.0487664751708508,35.1815376281738,3.88431334495544,0.0985812544822693,0.47345107793808,0.0,63.1239395141602,36.3778915405273,-0.378824293613434,4.98002481460571,1.76038193702698,0.481402993202209,1.07954955101013,0.901418745517731,31.9720726013184,5.56346559524536,3.72076654434204,-0.309645444154739
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,47.58,0.0,2.55640006065369,0.0,9.4300012588501,0.691946685314178,18.9378433227539,47.5800018310547,1.95765221118927,76.1579742431641,2.62753510475159,3.1923041343689,0.0404105894267559,45.5709915161133,1.89992594718933,0.234985619783401,-0.0224696286022663,0.0,110.12264251709,22.1393203735352,-0.168950691819191,4.90178108215332,0.88941341638565,0.478980660438538,0.434356480836868,0.765014410018921,34.9720077514648,6.53518104553223,2.89555525779724,-0.257101595401764
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,79.48,0.0,2.17689990997314,0.0,10.1817407608032,1.36988174915314,16.9282741546631,79.4800033569336,1.29109275341034,46.5085487365723,1.64220476150513,2.13768196105957,0.0362878404557705,22.3966674804688,1.41240847110748,0.226958990097046,0.0710713490843773,0.0,105.876335144043,18.0557765960693,0.0193056203424931,4.60342073440552,0.90626209974289,0.632354497909546,0.160761013627052,0.773041009902954,31.9720726013184,4.73889350891113,2.71470499038696,-0.324172109365463
+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%2C1H3,30.71,0.0,3.13540005683899,0.0,13.078179359436,2.40846300125122,,,5.32858180999756,,7.29906415939331,8.07918643951416,,30.5519638061523,5.93760204315186,,0.00860782526433468,0.0,,31.7079105377197,0.000497816887218505,4.0658221244812,4.09958267211914,,2.79740881919861,,27.9769287109375,9.83073329925537,,-0.239836856722832
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.0,0.0,4.24259996414185,0.0,14.5876550674438,2.99182367324829,6.53558111190796,0.0,10.2446041107178,66.7387619018555,17.654426574707,9.79196166992188,0.0123744057491422,79.7020263671875,7.46047782897949,0.0,-0.11138341575861,0.0,0.0,35.613899230957,-0.0686454325914383,7.26024341583252,5.9508228302002,0.505253911018372,4.23353624343872,1.0,34.9759330749512,17.9996547698975,1.98078095912933,-0.16848136484623
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,62.68,0.25,3.94350004196167,0.0,10.6995363235474,3.46349477767944,19.0026779174805,62.6800003051758,1.9916273355484,60.0724639892578,2.9832911491394,3.29388976097107,0.036832582205534,47.1749382019043,2.54415130615234,0.210434690117836,0.110318750143051,2.0,108.567535400391,27.6350154876709,0.0260087978094816,5.88453102111816,1.84061539173126,0.498459249734879,0.98825889825821,0.789565324783325,34.9710578918457,15.5511922836304,1.96786236763,-0.274255514144897
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,17.07,0.0,-1.05820000171661,0.0,4.44378232955933,0.102062076330185,11.1000022888184,17.0699996948242,0.144337564706802,26.3781318664551,0.153093114495277,1.4112309217453,0.0332756154239178,7.77446889877319,0.946114242076874,0.150172889232635,-0.0319590643048286,1.0,50.0943222045898,7.33209180831909,-0.00359773938544095,4.1998724937439,0.632392168045044,0.53838723897934,0.0721687823534012,0.849827110767365,15.9949159622192,1.11978721618652,1.7658451795578,-0.299189269542694
+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,46.01,0.0,0.430400013923645,0.0,12.2043514251709,0.695698022842407,23.7423286437988,,1.61544716358185,62.3696708679199,2.35777282714844,3.83358073234558,0.0437266752123833,32.7092437744141,2.68179655075073,0.246698334813118,0.098351038992405,0.0,133.950103759766,27.5303554534912,-0.173962950706482,4.13981103897095,1.79920256137848,0.412971705198288,0.89597338438034,0.753301680088043,34.9693794250488,0.185244157910347,4.57895755767822,-0.375482827425003
+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%2C1H3,47.36,0.0,0.0899000018835068,0.0,14.9575386047363,0.81125545501709,19.94167137146,,1.40104818344116,59.8052215576172,2.21787714958191,3.99408674240112,0.0296358224004507,48.767162322998,3.08331823348999,0.0718205496668816,0.164148956537247,1.0,48.3273811340332,32.1809692382812,-0.0434444472193718,5.41909551620483,1.4424055814743,0.478693813085556,0.88371878862381,0.928179442882538,34.9708557128906,0.00808200985193253,4.85366630554199,-0.34013107419014
+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%2C1-2H3,103.56,0.0,0.870299994945526,0.0,16.233736038208,0.481433391571045,31.1433506011963,103.559997558594,1.00851500034332,77.1480560302734,1.31220436096191,3.87170839309692,0.0444002635776997,34.9523086547852,2.53530478477478,0.226288944482803,0.297173351049423,1.0,158.724197387695,35.8197555541992,-0.53482460975647,4.3566837310791,1.62496542930603,0.512345492839813,0.768447875976562,0.773711025714874,15.9989500045776,0.757422089576721,4.10918569564819,-0.422546237707138
+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%2C1-3H3,50.94,0.0,2.19510006904602,0.0,13.9631786346436,2.02014660835266,24.7123508453369,,2.17145109176636,58.5729026794434,2.46755790710449,3.90527963638306,0.0377882905304432,38.2799415588379,2.54655718803406,0.0786932781338692,-0.0119691276922822,0.0,51.4629211425781,27.4264812469482,0.024682080373168,6.35039091110229,1.54092633724213,0.42470246553421,0.964818298816681,0.921306729316711,34.969856262207,4.81846380233765,3.79487037658691,-0.386296063661575
+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%29,79.04,0.5,0.310000002384186,0.0,8.28170585632324,0.58396053314209,16.493896484375,,1.38045263290405,66.6692581176758,1.5317987203598,2.40994381904602,0.0430216528475285,38.4071731567383,1.26207494735718,0.341632544994354,-0.121415629982948,1.0,130.977111816406,20.017951965332,0.113941840827465,4.4381947517395,0.694724321365356,0.538777530193329,0.287960469722748,0.658367455005646,34.9708557128906,0.096100002527237,2.48877120018005,-0.327703267335892
+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%2C3-4H2,62.68,0.25,3.23449993133545,0.0,11.1137495040894,3.56898164749146,13.1907997131348,62.6800003051758,2.3341372013092,47.6146774291992,3.6075336933136,4.03246784210205,0.0278821159154177,47.1749382019043,3.24216198921204,0.177333727478981,0.0984530672430992,2.0,83.8951263427734,27.6350154876709,-0.0228299684822559,5.94171857833862,2.48183035850525,0.37748384475708,1.46552443504333,0.82266628742218,34.9710578918457,10.4619903564453,1.89933443069458,-0.27961865067482
+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%2C1-6H3,40.46,0.100000001490116,2.95819997787476,0.0,15.0132293701172,1.78978300094604,21.9014644622803,40.4599990844727,3.18396806716919,47.9779319763184,3.48615097999573,4.74245452880859,0.0359329581260681,24.5489387512207,2.97808885574341,0.151832342147827,-0.00921308621764183,0.0,92.5431900024414,24.6641845703125,-0.00650922022759914,5.4884991645813,1.95373404026031,0.539337873458862,1.36320388317108,0.848167657852173,15.995924949646,8.75094699859619,4.93051624298096,-0.361108601093292
+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%29,178.41,1.85661208629608,-0.686900019645691,0.0,18.5999393463135,0.811091959476471,31.3321781158447,155.050003051758,1.63616645336151,82.0373611450195,2.03839635848999,5.14262294769287,0.0399097763001919,43.2212219238281,3.42178750038147,0.1289451867342,-0.0739272758364677,4.0,101.23168182373,43.8993301391602,-0.0905019268393517,,2.27375292778015,0.574618220329285,1.21420633792877,0.871054828166962,,0.471831619739532,5.8166069984436,
+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%2C1H3,50.94,0.0,0.125900000333786,0.0,13.136905670166,0.931535124778748,24.7036647796631,,1.6217337846756,54.270565032959,2.57488942146301,4.1069598197937,0.0412701480090618,37.2799415588379,3.06139326095581,0.0937930941581726,-0.0125471195206046,0.0,56.1430740356445,26.4264812469482,0.0031556102912873,5.39932775497437,1.8343311548233,0.421294391155243,1.2023104429245,0.906206905841827,34.970157623291,0.0158508103340864,4.19625043869019,-0.383199334144592
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,20.23,0.0,2.56960010528564,0.0,8.31315803527832,1.56154644489288,15.8336219787598,20.2299995422363,1.60304808616638,38.0515632629395,1.46831023693085,2.11644005775452,0.0388047434389591,20.4872226715088,1.15395152568817,0.158921405673027,-0.045547753572464,0.0,64.8452072143555,14.2838296890259,0.0203751716762781,5.27966690063477,0.84147435426712,0.483649402856827,0.353064090013504,0.841078579425812,34.9693794250488,6.60284423828125,1.90527868270874,-0.358396351337433
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,52.6,0.200000002980232,1.53540003299713,,9.35660743713379,0.227670907974243,15.4027986526489,52.5999984741211,0.505391359329224,41.1833457946777,0.676681220531464,1.91775572299957,0.0297389160841703,19.0978755950928,1.25680637359619,0.152413338422775,0.191436752676964,,78.9400634765625,17.9925518035889,-0.029384208843112,4.7785701751709,0.739975929260254,0.537689745426178,0.347360581159592,0.847586691379547,15.9979267120361,2.35745310783386,4.51163005828857,-0.313052445650101
+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%29,49.36,0.5,1.46700000762939,0.0,9.02719783782959,0.614465534687042,23.2663326263428,46.5299987792969,1.16525530815125,74.9907989501953,1.13314759731293,2.34347581863403,0.0457359366118908,39.4616661071777,1.34579718112946,0.270319789648056,-0.205116018652916,1.0,137.514419555664,21.1835803985596,0.18231463432312,3.7121114730835,0.911625981330872,0.540999293327332,0.406637728214264,0.729680180549622,34.9710578918457,2.15208911895752,1.99907040596008,-0.333389431238174
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0,0.0,-0.369500011205673,0.0,6.25521373748779,2.20710682868958,11.3895235061646,0.0,1.06066012382507,25.3173770904541,1.55622899532318,1.46155202388763,0.0288865379989147,15.0727415084839,1.20267558097839,0.00754453474655747,-0.0220172274857759,0.0,2.97469544410706,8.6164779663086,0.0825010687112808,5.4026575088501,0.0,0.595220863819122,0.0,0.99245548248291,34.9693794250488,0.136530250310898,1.42423462867737,-0.349392712116241
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,49.36,0.5,0.825600028038025,0.0,7.78435516357422,0.427579373121262,15.1065979003906,46.5299987792969,0.550152063369751,52.1067276000977,0.541674971580505,1.6918066740036,0.0328125730156898,23.0361614227295,0.975118100643158,0.218496695160866,-0.150664940476418,1.0,100.593811035156,16.2801055908203,0.123567394912243,3.92936563491821,0.564120888710022,0.60937488079071,0.28332856297493,0.781503319740295,34.9688529968262,0.681615352630615,1.6484512090683,-0.33412167429924
+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%29,51.05,0.0,1.31060004234314,,9.65008163452148,1.09919619560242,18.7281951904297,51.0499992370605,1.08976674079895,41.5602035522461,1.63325119018555,2.44751119613647,0.0370979532599449,18.6833953857422,1.81172013282776,0.161307588219643,0.124199606478214,,81.4330673217773,18.9928302764893,0.0409429334104061,4.74211311340332,1.22671377658844,0.574671447277069,0.60541707277298,0.838692426681519,15.9983062744141,1.71767234802246,3.49391627311707,-0.357960015535355
+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%2C1-2H3,20.31,0.0,1.84070003032684,0.0,10.7063150405884,0.540930271148682,19.494348526001,20.3099994659424,1.02157700061798,36.7903213500977,1.30304384231567,2.95353531837463,0.0348110385239124,19.1344566345215,2.02678084373474,0.0510026253759861,0.0487277060747147,1.0,28.5617160797119,19.8306484222412,-0.024456487968564,5.60958337783813,1.42042076587677,0.423384070396423,0.662008166313171,0.948997378349304,15.9949188232422,3.38817644119263,4.81547832489014,-0.279361307621002
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,27.64,0.0,0.521200001239777,0.0,6.24855852127075,0.353553384542465,14.4683904647827,26.0200004577637,0.321975260972977,24.8351268768311,0.439826399087906,1.40050220489502,0.0407053306698799,10.3599882125854,0.985878348350525,0.054108489304781,-0.0102679599076509,0.0,19.2324371337891,10.1661853790283,0.0014676081482321,5.5550389289856,0.564235091209412,0.543673813343048,0.214650183916092,0.945891499519348,14.0030784606934,0.271649450063705,1.82709360122681,-0.327222406864166
+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%2C1-8H3,26.3,0.0,7.00880002975464,0.0,21.8660202026367,1.89205646514893,25.8628463745117,26.2999992370605,2.71184825897217,41.9181632995605,3.53364133834839,5.81564903259277,0.031703744083643,34.5489387512207,3.73140048980713,0.0465320684015751,0.116259053349495,1.0,37.9592895507812,33.9962768554688,-0.0611844472587109,4.48968553543091,1.98293280601501,0.55883264541626,1.41013729572296,0.953467905521393,15.9959306716919,49.1232757568359,5.82144594192505,-0.315497189760208
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,75.11,0.94494080543518,-0.391999989748001,0.0,6.38743495941162,0.542526960372925,19.0827808380127,71.620002746582,1.03281950950623,54.8595008850098,1.45228886604309,2.35721158981323,0.0497652515769005,20.8111476898193,1.71350407600403,0.189473912119865,0.149628207087517,2.0,72.6548919677734,22.3943252563477,-0.182315424084663,5.6937141418457,0.994844377040863,0.593528509140015,0.430215120315552,0.810526072978973,31.9720706939697,0.153663992881775,2.69881224632263,-0.343721181154251
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,49.36,0.5,1.20679998397827,0.0,8.18619728088379,0.486501425504684,16.8124446868896,46.5299987792969,0.953509449958801,56.0802612304688,1.27276432514191,2.08938550949097,0.0401115491986275,30.7489147186279,1.39634561538696,0.246258035302162,0.0126771638169885,1.0,103.217147827148,18.2318420410156,-0.167819365859032,4.54649305343628,0.856650769710541,0.559216618537903,0.244910433888435,0.753741979598999,34.9698524475098,1.4563661813736,3.21834087371826,-0.346962630748749
+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%2C1-2H3,80.7,0.25,-0.866299986839294,0.0,14.4681510925293,0.628559231758118,17.1071472167969,,1.58955371379852,48.0549545288086,2.61138033866882,5.69771766662598,0.0265606846660376,30.8111476898193,4.63077735900879,0.115714564919472,-0.050405390560627,2.0,74.5291900634766,28.0554981231689,-0.134456500411034,4.9214653968811,3.5913724899292,0.619482576847076,1.98993325233459,0.88428544998169,31.9725723266602,0.750475704669952,3.14059948921204,-0.297542214393616
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,66.24,0.200000002980232,0.0912000015377998,0.0,3.94355487823486,0.115470051765442,23.8109798431396,,0.118306443095207,54.3017807006836,0.088967464864254,0.6363884806633,0.0780009031295776,10.2689142227173,0.31819424033165,0.446855872869492,-0.0210751444101334,0.0,136.409652709961,9.35654258728027,0.0631899237632751,4.37246894836426,0.185819894075394,0.506675779819489,0.0298142395913601,0.553144156932831,15.9959192276001,0.00831743981689215,1.40435361862183,-0.344446092844009
+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%2C1-4H3,21.26,0.0,1.28649997711182,0.0,10.4247560501099,1.18406677246094,15.3890342712402,,1.29027354717255,24.8103885650635,2.10364699363708,2.76106548309326,0.0288328938186169,17.1344566345215,2.21726036071777,0.03521578758955,-0.0378637462854385,0.0,18.7957897186279,17.9965553283691,0.0082508884370327,,1.34949052333832,0.506155014038086,0.802255868911743,0.96478420495987,,1.65508222579956,2.54854726791382,
+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%2C1H3,46.92,0.0,1.03419995307922,0.0,11.2944574356079,0.707448959350586,16.5749397277832,,1.52401638031006,57.5314559936523,1.81097424030304,3.57219219207764,0.0312142688781023,34.0733184814453,2.26736545562744,0.0767441317439079,-0.108447074890137,1.0,40.751537322998,26.2200984954834,0.0903846770524979,3.6351203918457,1.37162125110626,0.554099977016449,0.754760503768921,0.923255860805511,34.9688529968262,1.06956958770752,1.94592845439911,-0.313314467668533
+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%2C1H3,49.17,0.0,0.288500010967255,0.0,14.0835390090942,0.899398744106293,22.6857242584229,,1.63130581378937,52.1886558532715,2.62685322761536,4.4887170791626,0.0375849567353725,40.0544090270996,3.46676063537598,0.0778829827904701,-0.0384028926491737,0.0,47.0090179443359,30.4227561950684,0.102309867739677,5.31248760223389,2.03283381462097,0.394687384366989,1.43963015079498,0.922116994857788,34.970157623291,0.0832322463393211,5.1417498588562,-0.341871798038483
+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%2C1-2H3,46.53,0.333333343267441,2.36890006065369,0.0,13.7276496887207,1.05220520496368,21.5770301818848,46.5299987792969,1.61715066432953,56.9080543518066,1.91883623600006,3.66609668731689,0.0354625768959522,39.7489128112793,2.33588099479675,0.119318783283234,-0.103609539568424,1.0,72.5989227294922,28.2318420410156,0.134018659591675,5.47857570648193,1.64509081840515,0.422377437353134,0.989488005638123,0.880681216716766,34.969856262207,5.61168718338013,4.50101900100708,-0.371005326509476
+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%2C1-3H3,29.54,0.0,1.04059994220734,,11.9580812454224,0.403632521629333,14.6803379058838,29.5400009155273,1.07702970504761,39.3084106445312,1.65428960323334,3.13706588745117,0.0304903965443373,27.6216793060303,2.1685688495636,0.0887831151485443,0.0924912318587303,,42.7467765808105,21.446569442749,-0.09268007427454,4.81318712234497,1.4793416261673,0.52585756778717,0.801738023757935,0.911216855049133,34.9693794250488,1.08284831047058,3.49441456794739,-0.367807745933533
+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%2C1-2H3,37.38,0.25,1.93630003929138,0.0,11.4706544876099,1.73357236385345,12.313985824585,,3.17748928070068,52.8185615539551,3.86199474334717,4.51534080505371,0.0222421307116747,35.3344345092773,3.02415728569031,0.137930572032928,0.133929923176765,2.0,76.3629608154297,25.0662136077881,-0.233697444200516,5.56362962722778,1.74781429767609,0.565619826316833,1.05126416683197,0.862069427967072,34.9698524475098,3.74925780296326,2.01459264755249,-0.355410128831863
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,0.0,4.0327000617981,0.0,13.3240051269531,2.70293641090393,4.37148809432983,0.0,9.21094512939453,54.935474395752,16.0753898620605,8.60579872131348,0.00990361999720335,70.9892730712891,6.59653854370117,0.0,-0.0841009095311165,0.0,0.0,32.6621627807617,-0.153267174959183,7.45921230316162,4.82770586013794,0.483357399702072,3.05369520187378,1.0,34.9749450683594,16.2626686096191,1.99102342128754,-0.16647632420063
+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%29,49.36,0.5,1.19430005550385,0.0,8.84089851379395,0.582126975059509,13.8823108673096,46.5299987792969,0.849579513072968,53.5755462646484,0.92309421300888,2.07590556144714,0.0324431695044041,31.7489147186279,1.26468169689178,0.237429887056351,-0.177628308534622,1.0,101.595359802246,19.2318420410156,0.185659170150757,3.97564196586609,0.750403881072998,0.560465693473816,0.359954923391342,0.762570142745972,34.9698524475098,1.42635250091553,1.93983578681946,-0.334051907062531
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,149.36,0.0,1.1055999994278,0.0,5.68328142166138,0.335410207509995,29.1271305084229,149.360000610352,0.167705103754997,60.1864471435547,0.0838525518774986,0.522910177707672,0.0759977176785469,21.6954574584961,0.230205103754997,0.126412466168404,-0.00648657139390707,0.0,48.4492492675781,11.3642997741699,0.0625286996364594,5.98243761062622,0.211977556347847,0.50030779838562,0.0,0.873587548732758,31.973424911499,1.22235131263733,1.08551263809204,-0.283420979976654
+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%2C1-14H3,239.87,2.57018876075745,-2.47729992866516,0.0,41.5266075134277,3.93277454376221,,,7.03544282913208,,10.2175445556641,14.0400400161743,,79.5259628295898,10.3356018066406,,-0.511655390262604,3.0,,78.1329498291016,0.242509827017784,4.04265022277832,6.7848014831543,,4.0680136680603,,16.0111293792725,6.1370153427124,,-0.392454624176025
+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%2C1-2H3,65.49,0.142857149243355,-1.18079996109009,0.0,10.6406850814819,0.231216385960579,19.9884052276611,,0.430390179157257,54.9818572998047,0.451420277357101,2.08288264274597,0.0325936749577522,21.4578647613525,1.1821516752243,0.213366806507111,0.0619498901069164,2.0,130.849380493164,20.3249225616455,0.0142170591279864,4.57796335220337,0.748760044574738,0.659616708755493,0.382964849472046,0.786633193492889,15.9979295730591,1.39428865909576,3.38791155815125,-0.312348306179047
+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%29,117.6,0.0,-1.90100002288818,0.0,7.6180419921875,0.436728298664093,25.965841293335,,0.62560361623764,69.8752059936523,0.734743475914001,1.93553447723389,0.0522450245916843,16.1599273681641,1.18822312355042,0.310523867607117,0.119083762168884,0.0,154.33073425293,16.4956665039062,-0.367018163204193,4.48631525039673,0.659703195095062,0.587387323379517,0.368951231241226,0.689476132392883,14.0251932144165,3.61380100250244,2.04011607170105,-0.382705956697464
+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%2C1-9H3,103.19,0.16666667163372,-2.57340002059937,0.0,33.7061424255371,2.58977150917053,33.6759757995605,,6.30499792098999,60.9212875366211,10.1143884658813,14.7712125778198,0.0328146144747734,59.330207824707,12.1254825592041,0.0795566141605377,-0.119252011179924,2.0,81.6449279785156,62.8120269775391,0.304907441139221,5.06748485565186,8.87255191802979,0.462422132492065,6.41000366210938,0.920443415641785,16.0034332275391,6.62238740921021,9.32439231872559,-0.378592997789383
+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%2C1-4H3,59.32,0.0,3.03369998931885,0.0,15.5228118896484,2.06621527671814,20.3918018341064,59.3199996948242,4.26772594451904,62.3040008544922,3.899409532547,5.60309886932373,0.028273256495595,28.6833953857422,3.1741464138031,0.176421448588371,-0.0226655192673206,1.0,127.242202758789,29.8266448974609,0.0870278626680374,4.56293106079102,1.51287472248077,0.516119003295898,0.737823605537415,0.823578536510468,15.9969329833984,9.20333576202393,2.46484184265137,-0.310023665428162
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,23.79,0.0,1.97990000247955,0.0,6.44705104827881,0.389826834201813,13.2456798553467,23.7900009155273,0.75816535949707,45.9782409667969,0.971701979637146,1.7045065164566,0.0370759405195713,25.7854957580566,1.08658933639526,0.155811995267868,-0.0151198050007224,0.0,55.665096282959,14.0696601867676,-0.108632676303387,4.62959051132202,0.433317959308624,0.440794140100479,0.216540738940239,0.844188034534454,34.9701538085938,3.92000389099121,2.26869750022888,-0.256140053272247
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0,0.0,3.06080007553101,0.0,13.4745693206787,2.75688409805298,8.26857089996338,0.0,9.48432064056396,51.5470008850098,16.9049129486084,9.41585636138916,0.0172174517065287,64.2765197753906,7.61427307128906,0.0164366848766804,-0.103815689682961,0.0,7.89361143112183,32.7104225158691,-0.12751305103302,8.47373390197754,5.89081382751465,0.509056866168976,4.16053533554077,0.983563303947449,34.9739570617676,9.36849689483643,1.74522018432617,-0.166057482361794
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,99.33,0.0,2.60170006752014,0.0,9.48421573638916,0.875813603401184,11.9161367416382,,1.4838535785675,38.6754341125488,2.09020113945007,4.03639268875122,0.0276809744536877,28.7499504089355,3.20356154441833,0.222966998815536,-0.00729036005213857,1.0,95.9830856323242,24.6759738922119,-0.105811543762684,6.19046831130981,2.00973010063171,0.483356446027756,1.21293890476227,0.777032971382141,31.9733581542969,6.76884269714355,1.77350616455078,-0.272828996181488
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,2.02480006217957,0.0,5.6391658782959,2.5250928401947,2.46656847000122,0.0,0.0,24.5379390716553,0.0,0.0,0.0104958554729819,98.2289352416992,0.0,0.00240879133343697,0.0278795715421438,0.0,0.56607574224472,16.2570877075195,0.0,7.10049629211426,0.0,0.552284061908722,0.0,0.997591197490692,78.91943359375,4.09981489181519,0.790050566196442,-0.129896730184555
+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%29,69.19,0.0,0.658900022506714,0.0,9.39012813568115,0.533665716648102,17.2971706390381,,0.485017627477646,36.396183013916,0.697168111801147,1.68543088436127,0.0363335162401199,23.5126934051514,1.23819923400879,0.0784463584423065,0.359437346458435,0.0,37.3456840515137,17.6135902404785,-0.39618182182312,5.2450704574585,0.682373344898224,0.554301738739014,0.463609933853149,0.921553611755371,34.9693794250488,0.434149205684662,3.68042540550232,-0.262828797101974
+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%2C1-2H3,18.46,0.0,3.07229995727539,0.0,13.9143295288086,2.2430944442749,20.199914932251,18.4599990844727,2.23351287841797,52.4735870361328,3.58294439315796,3.88025116920471,0.0336048603057861,45.687198638916,2.91906452178955,0.0620175898075104,-0.00276222778484225,0.0,37.2788352966309,29.1835803985596,0.0342177674174309,4.81477165222168,1.80698800086975,0.492770969867706,0.958912312984467,0.937982439994812,34.9710578918457,9.43902683258057,2.88086318969727,-0.34965580701828
+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%2C1H2,12.53,0.0,2.33809995651245,0.0,13.8828172683716,2.91401886940002,10.8553152084351,12.5299997329712,9.88798713684082,68.0558700561523,17.6573753356934,10.0797109603882,0.020930228754878,66.0509872436523,8.34370040893555,0.0837346538901329,-0.100369319319725,0.0,43.4283866882324,35.3746070861816,-0.0783612951636314,6.51899480819702,6.72481441497803,0.520568013191223,5.05574607849121,0.916265368461609,34.9739608764648,5.46671152114868,1.70658838748932,-0.368371039628983
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,0.0,-0.369500011205673,0.0,6.25521373748779,2.20710682868958,11.3895235061646,0.0,1.06066012382507,25.3173770904541,1.55622899532318,1.46155202388763,0.0288865379989147,15.0727415084839,1.20267558097839,0.00754453474655747,-0.0220172274857759,0.0,2.97469544410706,8.6164779663086,0.0825010687112808,5.4026575088501,0.0,0.595220863819122,0.0,0.99245548248291,34.9693794250488,0.136530250310898,1.42423462867737,-0.349392712116241
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,45.61,0.0,-0.301899999380112,0.0,8.529953956604,0.223606795072556,11.4941339492798,,0.577858865261078,22.1112422943115,0.825392305850983,2.9258987903595,0.0258723925799131,19.2622108459473,2.08011984825134,0.0657273456454277,0.144118443131447,1.0,29.2001953125,16.1702175140381,-0.0687424167990685,5.82492971420288,1.43685436248779,0.519073188304901,0.983522832393646,0.934272646903992,31.9720706939697,0.0911436080932617,1.61383736133575,-0.267496585845947
+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%29,73.59,0.0,-0.318899989128113,0.0,15.1410646438599,1.21936345100403,21.5917339324951,,2.90659403800964,49.1228294372559,3.50545406341553,5.20592308044434,0.0350515432655811,27.8178520202637,3.02591371536255,0.126320704817772,0.0534510537981987,1.0,77.8134918212891,28.0445728302002,-0.342015713453293,5.07008409500122,1.62491834163666,0.504182279109955,0.915609657764435,0.873679280281067,16.0007915496826,0.101697206497192,3.35230612754822,-0.348780900239944
+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%2C1-3H3,80.7,0.25,0.223800003528595,0.0,15.6354246139526,0.999350070953369,24.5494518280029,80.6999969482422,1.61959934234619,63.5158882141113,2.58987092971802,5.01460123062134,0.0335484743118286,39.5239028930664,3.84466648101807,0.101615630090237,-0.0349220894277096,2.0,74.3583145141602,30.0072345733643,-0.184261217713356,5.35697031021118,2.14187836647034,0.543963491916656,1.45473980903625,0.898384392261505,34.9688529968262,0.0500864386558533,5.33794975280762,-0.374810844659805
+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%2C2-4H3,63.97,0.0,1.23039996623993,0.0,15.0770893096924,1.65282416343689,33.907413482666,63.9700012207031,1.88816690444946,60.4944915771484,2.16108584403992,4.49201726913452,0.0493193082511425,33.2256278991699,3.08753371238708,0.121711738407612,0.186341911554337,1.0,83.6777801513672,33.9975662231445,-0.0424199961125851,4.47524547576904,2.13424253463745,0.603136837482452,1.12639367580414,0.878288269042969,31.9720726013184,1.51388418674469,3.35303115844727,-0.339600950479507
+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%2C1-3H3,99.8,0.0,3.01180005073547,1.0,14.8877849578857,1.42041003704071,26.3605632781982,,2.48740100860596,59.8269004821777,3.54669260978699,5.73694658279419,0.0406532660126686,45.3632659912109,4.12018251419067,0.188959509134293,0.295601844787598,1.0,122.525924682617,40.1349906921387,-0.150184988975525,4.92759943008423,1.95054578781128,0.559436023235321,1.23035418987274,0.81104052066803,34.9688529968262,9.07093906402588,3.53058385848999,-0.30944961309433
+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%2C1-2H3,70.79,0.0,0.437799990177155,0.0,14.4482574462891,0.651771724224091,29.0811386108398,70.7900009155273,0.999328017234802,69.3988952636719,1.17059195041656,3.52623510360718,0.0387283563613892,36.9450874328613,2.28197979927063,0.136580616235733,0.0549070164561272,1.0,102.558448791504,32.2729339599609,0.113902553915977,4.40619993209839,1.45859563350677,0.583290278911591,0.694022119045258,0.863419353961945,34.9688987731934,0.191668838262558,3.45102643966675,0.889999985694885
+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%2C1-3H3,32.98,0.0,1.85370004177094,0.0,13.0224313735962,1.00248289108276,18.5864582061768,,2.30971956253052,29.4527149200439,2.67976403236389,4.99063062667847,0.0343355163931847,26.847728729248,3.50111675262451,0.0126228109002113,-0.0434490218758583,0.0,6.83296394348145,26.3366813659668,0.114865086972713,6.15142345428467,2.78763628005981,0.471648544073105,1.88708662986755,0.987377166748047,31.9720726013184,3.43620371818542,5.41482162475586,-0.341776251792908
+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%2C1-5H3,59.59,0.0,2.5715000629425,0.0,20.0422172546387,0.98686808347702,28.6819972991943,,2.23819994926453,46.4662780761719,3.29401206970215,6.05711126327515,0.0357801280915737,36.043384552002,4.57508230209351,0.0711991935968399,0.0766535773873329,1.0,57.0745658874512,38.3251991271973,-0.0742662027478218,4.98966073989868,3.44843506813049,0.500787675380707,2.15418767929077,0.928800821304321,15.9969387054443,6.61261224746704,7.28169298171997,-0.312450170516968
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,94.89,0.0,2.65409994125366,1.0,12.2479257583618,1.30202662944794,18.1519660949707,94.8899993896484,2.65207195281982,32.0217514038086,2.82376384735107,5.3755087852478,0.0350897200405598,36.2293281555176,2.69900560379028,0.0510022081434727,0.355043709278107,0.0,26.3835201263428,33.5265502929688,-0.244541853666306,4.79400968551636,1.41643667221069,0.627475500106812,0.955671787261963,0.948997795581818,31.9734268188477,7.04424667358398,2.36326313018799,-0.312517106533051
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,30.21,0.0,-0.346500009298325,0.0,3.62589764595032,0.0680413842201233,,30.2099990844727,0.106345199048519,,0.100116394460201,0.659336924552917,,8.54893779754639,0.358319312334061,,-0.113162949681282,1.0,,7.99627590179443,0.13036136329174,3.51624727249146,0.084078885614872,,0.0185185186564922,,16.0007247924805,0.120062246918678,,-0.39732152223587
+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,12.53,0.0,3.03819990158081,0.0,13.7322540283203,2.86007118225098,11.15403175354,,9.6491298675537,75.9227294921875,17.0198230743408,9.29954814910889,0.0203369967639446,72.7637405395508,7.39456701278687,0.0673988163471222,-0.0944367721676826,0.0,36.9655647277832,35.3263473510742,-0.0868241041898727,7.07958555221558,5.76122808456421,0.469112575054169,3.93559432029724,0.932601153850555,34.9749450683594,9.23065948486328,1.97363841533661,-0.366466343402863
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,17.07,0.0,1.94889998435974,0.0,6.8998122215271,1.49456429481506,8.51207160949707,17.0699996948242,1.14101088047028,23.8842792510986,2.11472511291504,1.81756365299225,0.0240851305425167,10.7744693756104,1.66589295864105,0.134974345564842,-0.0288949124515057,1.0,47.7020988464355,10.3320922851562,0.0151210743933916,4.75880908966064,0.580510377883911,0.494073539972305,0.415213376283646,0.865025639533997,15.9949169158936,3.79821109771729,1.83748936653137,-0.294357568025589
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,35.25,0.0,-0.291900008916855,0.0,5.29499959945679,0.164266422390938,20.1194248199463,35.25,0.257719904184341,41.0832061767578,0.228162154555321,1.11580193042755,0.0500105023384094,10.1344566345215,0.603910386562347,0.143800899386406,0.00474289432168007,0.0,57.851676940918,9.8303689956665,0.000949233944993466,4.69465160369873,0.368831038475037,0.534098029136658,0.133322894573212,0.856199085712433,15.9949169158936,0.0852056071162224,1.58527994155884,-0.348693430423737
+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%29,128.53,0.111111111938953,1.00870001316071,1.0,11.568244934082,0.527374505996704,16.5473918914795,128.529998779297,1.0506591796875,43.8879089355469,1.03830122947693,4.6453914642334,0.0338590852916241,37.3637847900391,3.03185987472534,0.138113602995872,0.434124976396561,1.0,67.4979858398438,34.5287055969238,-0.296094715595245,4.37999153137207,2.16668128967285,0.501207947731018,1.51986491680145,0.861886382102966,31.9730739593506,1.01747572422028,2.91182112693787,-0.348567008972168
+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%29,142.08,1.77920365333557,3.89560008049011,0.0,29.5560646057129,2.14458537101746,33.9491500854492,135.220001220703,3.86987400054932,78.9908676147461,4.62934112548828,9.73105144500732,0.0317760072648525,67.9822845458984,6.65281009674072,0.0450013875961304,0.0900684148073196,4.0,48.0790061950684,74.1736373901367,0.00338905141688883,6.05078554153442,4.62295722961426,0.40949410200119,2.68895220756531,0.95499861240387,31.9735298156738,15.1756992340088,14.6629848480225,-0.302183538675308
+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%29,114.88,1.44224953651428,-2.27539992332458,1.0,6.45099401473999,0.78572165966034,16.1368560791016,110.430000305176,0.600189387798309,56.4757766723633,0.415953755378723,1.44459998607635,0.0450556129217148,20.1082782745361,0.691696107387543,0.450125217437744,-0.0699492841959,2.0,161.214233398438,18.8585510253906,0.0819326117634773,3.17628955841064,0.470166146755219,0.469588160514832,0.153764322400093,0.549874782562256,30.973762512207,5.17744493484497,1.46540439128876,-0.34190246462822
+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,12.53,0.0,2.18950009346008,0.0,13.8304109573364,3.49854326248169,,,12.5450944900513,,24.64528465271,11.8798761367798,,66.0509872436523,10.7377500534058,,-0.0909023880958557,0.0,,36.3746070861816,-0.083433449268341,6.58268308639526,9.60616397857666,,8.11858654022217,,34.9739608764648,4.79391002655029,,-0.368348956108093
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,33.12,0.0,0.524800002574921,0.0,5.85852861404419,0.203784748911858,20.5565071105957,,0.427669137716293,40.8793563842773,0.560443699359894,1.6114194393158,0.0592949502170086,12.1344566345215,1.08810913562775,0.268588900566101,-0.05316162109375,0.0,93.115005493164,12.6644620895386,0.0537345707416534,5.16640186309814,0.688445866107941,0.578221619129181,0.288767278194427,0.731411099433899,15.9949178695679,0.275415033102036,2.47551393508911,-0.358216941356659
+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%2C1-5H3,67.31,0.0,0.671299993991852,0.0,17.5257148742676,1.64336168766022,22.2131614685059,,1.98592889308929,39.206127166748,2.76845836639404,5.25954675674438,0.0302449818700552,35.1711349487305,3.76683783531189,0.0746366009116173,0.168061748147011,1.0,54.8161926269531,33.5521278381348,-0.08365797996521,5.37713670730591,2.75987672805786,0.448899626731873,1.45630633831024,0.925363421440125,31.9720726013184,0.450643688440323,4.62760877609253,-0.357665508985519
+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%2C1-2H3,46.15,0.0,-1.27579998970032,0.0,14.9741163253784,0.321975260972977,29.7691822052002,46.1500015258789,0.736499011516571,55.9889144897461,1.02304577827454,3.85796165466309,0.0409843623638153,27.8723449707031,2.53094530105591,0.101117260754108,-0.0902837142348289,0.0,73.4469909667969,28.3209190368652,0.398305952548981,5.0154275894165,1.64000129699707,0.591627955436707,0.97466778755188,0.898882746696472,15.9989385604858,1.62766563892365,4.12032651901245,-0.378762751817703
+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%2C2-6H3,43.37,0.16666667163372,3.57159996032715,0.0,14.232816696167,1.81525766849518,22.3633842468262,43.3699989318848,2.7825973033905,48.763729095459,3.17688488960266,4.78406667709351,0.0319389440119267,24.3234062194824,3.14935350418091,0.115299142897129,0.0511606745421886,2.0,80.7315139770508,24.3283672332764,-0.138853892683983,5.10097217559814,2.0194628238678,0.497012585401535,0.970782160758972,0.884700834751129,15.9969291687012,12.756326675415,2.89308309555054,-0.307410895824432
+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%29,74.06,0.090909093618393,2.3024001121521,0.0,15.6244707107544,4.0584545135498,28.6788597106934,,3.22429609298706,83.5398635864258,4.90218544006348,4.21295833587646,0.0468647293746471,71.2654113769531,3.29059624671936,0.220474645495415,-0.0600395575165749,0.0,134.919403076172,36.0364608764648,0.464929014444351,4.50638914108276,2.07146501541138,0.456711441278458,0.90849369764328,0.779525339603424,34.9739608764648,5.3010458946228,2.95409178733826,-0.351693719625473
+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%2C1-4H3,140.21,0.5,1.50629997253418,1.0,16.746898651123,3.12832951545715,23.049259185791,140.210006713867,4.39034080505371,47.020336151123,8.5475435256958,8.74738883972168,0.0323630832135677,50.4915390014648,7.94208669662476,0.134268149733543,0.221353486180305,2.0,95.6269073486328,51.0366020202637,-0.109405919909477,5.93981695175171,4.06097221374512,0.610126435756683,2.92942762374878,0.865731835365295,31.9740772247314,2.26893973350525,3.58730006217957,-0.31956285238266
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,1.68799996376038,0.0,3.47489356994629,0.454568654298782,5.49660682678223,0.0,0.0,22.674934387207,0.0,0.0,0.0224430151283741,19.4255065917969,0.0,0.0,0.00320262531749904,0.0,0.0,6.90347480773926,0.0,5.76896047592163,0.0,0.799565613269806,0.0,1.0,34.9701538085938,2.84934401512146,0.948144733905792,-0.148938372731209
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,0.0,5.84999990463257,0.0,18.6067218780518,5.75434112548828,1.83742308616638,0.0,23.7589130401611,76.0021591186523,53.3493461608887,17.2899150848389,0.00365295610390604,114.553039550781,15.9015398025513,0.0160683169960976,-0.126361042261124,0.0,8.08230304718018,49.4208488464355,-0.694082379341125,9.8203125,13.7587175369263,0.410146981477737,10.7297611236572,0.98393166065216,34.9799118041992,34.2224998474121,2.13745760917664,-0.189675450325012
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,102.78,0.0,0.0366000011563301,1.0,14.117600440979,2.46598482131958,14.8915853500366,102.779998779297,4.35928630828857,32.2134246826172,6.61626863479614,8.5757703781128,0.022121949121356,41.8081436157227,7.20456600189209,0.0596888028085232,0.112704828381538,1.0,40.180046081543,41.0994491577148,-0.0732213258743286,5.45664978027344,5.49900245666504,0.472700417041779,4.75669145584106,0.940311193466187,31.9740753173828,0.00133956002537161,7.66805982589722,-0.280452758073807
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,26.3,0.0,0.862399995326996,0.0,4.30806064605713,0.0481125228106976,11.2789697647095,26.2999992370605,0.0680413842201233,25.7160530090332,0.0580769516527653,0.453263133764267,0.0377846173942089,8.54893779754639,0.201184466481209,0.176910370588303,0.0750105679035187,1.0,52.8089714050293,6.99627590179443,-0.0217447988688946,3.96330833435059,0.0589255653321743,0.62257593870163,0.0,0.823089599609375,15.9959173202515,0.743733763694763,1.29855227470398,-0.31257238984108
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,40.46,0.333333343267441,-0.89740002155304,0.0,2.30864071846008,0.0,20.2029190063477,40.4599990844727,0.0,45.0067024230957,0.0,0.100000001490116,0.083219975233078,5.54893827438354,0.0,0.520707726478577,-0.0950911492109299,0.0,126.40975189209,3.66418385505676,0.0475455746054649,3.43122100830078,0.0,0.648606359958649,0.0,0.479292303323746,15.9982576370239,0.805326759815216,0.749722480773926,-0.418353050947189
+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%29,94.48,0.650697648525238,0.0623000003397465,0.0,13.122239112854,1.19766139984131,20.4723262786865,,2.66414952278137,59.2322158813477,2.55706739425659,4.36907386779785,0.0353980250656605,26.4033718109131,2.50796866416931,0.228907704353333,0.00550627941265702,2.0,132.387985229492,26.99338722229,0.0419515334069729,4.57598543167114,1.6502298116684,0.536400437355042,0.968025505542755,0.771092295646667,16.0061473846436,0.00388129008933902,3.00580143928528,-0.330943763256073
+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%2C1-3H3,60.13,0.25,-1.19599997997284,0.0,11.3483715057373,0.725150883197784,17.1284503936768,,1.4089457988739,33.6108474731445,1.9582142829895,3.77502131462097,0.0345937460660934,20.9888896942139,2.77497601509094,0.139741271734238,0.637030243873596,2.0,69.1902923583984,21.4922218322754,-0.697890937328339,5.23080110549927,1.87325382232666,0.604726791381836,0.83457738161087,0.86025869846344,15.995924949646,1.43041598796844,1.8084899187088,-0.280829101800919
+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%2C1H3,54.5,0.0,-0.025900000706315,0.0,12.5803623199463,0.810895681381226,22.0440311431885,,1.53884994983673,54.0662994384766,2.09057855606079,4.01101112365723,0.0371890962123871,29.1527061462402,2.6960437297821,0.131671443581581,-0.00453827995806932,0.0,78.048942565918,24.308837890625,-0.0465527698397636,5.25890874862671,1.83616948127747,0.412564069032669,1.13809013366699,0.86832857131958,34.9688529968262,0.000670809997245669,4.29789209365845,-0.289546310901642
+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%29,51.05,0.0,0.643100023269653,,9.09767532348633,0.394378215074539,22.9206962585449,51.0499992370605,0.426767140626907,43.3762168884277,0.534531712532043,1.60436177253723,0.0478589758276939,17.6833953857422,1.02977311611176,0.199353709816933,0.129867836833,,95.4747924804688,16.9928302764893,0.0344964899122715,4.71490955352783,0.661624610424042,0.498512089252472,0.280906409025192,0.800646305084229,15.9969244003296,0.413577616214752,4.3060941696167,-0.340509951114655
+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%2C1H3,46.53,0.333333343267441,1.65910005569458,0.0,10.9390554428101,0.749529123306274,21.8140258789062,46.5299987792969,1.65993511676788,57.5317497253418,2.54178547859192,3.69433355331421,0.0385021530091763,29.0361614227295,2.76896333694458,0.164474189281464,-0.0584108382463455,1.0,93.185546875,24.2801055908203,0.111133985221386,4.9603476524353,2.05566787719727,0.418686300516129,1.22985076904297,0.835525810718536,34.9688529968262,2.75261282920837,4.47082090377808,-0.370968580245972
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,40.13,0.5,0.302700012922287,0.0,3.19646215438843,0.0645497217774391,31.7239761352539,37.2999992370605,0.0731925070285797,74.5995635986328,0.0,0.342947721481323,0.0921332761645317,14.2616920471191,0.0,0.619912028312683,-0.104217812418938,1.0,213.452438354492,6.61592149734497,0.0605579502880573,3.58199572563171,0.0,0.662343144416809,0.0,0.380088001489639,34.9693794250488,0.0916272923350334,0.661346077919006,-0.330229640007019
+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%29,65.18,0.25,2.25,0.0,12.8779001235962,0.730771243572235,27.2381820678711,65.1800003051758,1.34640765190125,95.6337890625,1.65519380569458,3.30300855636597,0.0450436361134052,47.7025985717773,2.08136105537415,0.437589019536972,0.100383542478085,0.0,264.612945556641,32.5595397949219,-0.339187115430832,4.52879285812378,1.0916188955307,0.610959410667419,0.558327436447144,0.56241101026535,34.969856262207,5.0625,2.70262885093689,-0.344141811132431
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,80.26,1.62865054607391,-0.225199997425079,0.0,3.86562442779541,0.105409257113934,24.1127948760986,74.5999984741211,0.0608580633997917,71.5060348510742,0.0304290316998959,0.368487298488617,0.0778550058603287,11.0978765487671,0.142576977610588,0.821378469467163,0.0623617954552174,2.0,254.392486572266,8.32836818695068,0.0431462079286575,3.69746875762939,0.0609845854341984,0.615778923034668,0.0,0.178621545433998,15.9992818832397,0.0507150404155254,1.05534708499908,-0.347371846437454
+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%29,73.12,0.25,3.6175000667572,0.0,21.3375396728516,1.78852033615112,24.1852626800537,73.120002746582,3.00793099403381,84.1639709472656,4.55041551589966,6.53256034851074,0.0282723680138588,268.971740722656,5.21079063415527,0.15240678191185,0.00400251802057028,1.0,130.374588012695,56.198055267334,-0.118670113384724,5.00762319564819,3.13977861404419,0.527172803878784,1.79381608963013,0.847593188285828,126.905471801758,13.0863065719604,2.80379796028137,-0.383999139070511
+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%2C1-3H3,60.17,0.0,2.17580008506775,0.0,15.0677423477173,1.82741415500641,30.0672912597656,,2.03912138938904,48.1082038879395,2.18894863128662,4.37214756011963,0.0453141331672668,27.6289024353027,2.79187536239624,0.071099229156971,-0.0373818501830101,0.0,47.1764793395996,29.1871910095215,0.0991633385419846,6.12138175964355,1.80444812774658,0.462603241205215,0.994552254676819,0.92890077829361,15.9959278106689,4.73410558700562,3.88168716430664,-0.387912541627884
+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%29,241.29,4.14433002471924,-0.235300004482269,0.0,22.1047954559326,1.59280776977539,54.2772483825684,235.630004882812,3.01424336433411,144.339004516602,4.0197319984436,7.30266427993774,0.0542475283145905,62.6656799316406,5.10788440704346,0.271609991788864,-0.0866265818476677,4.0,271.758819580078,67.0589599609375,-0.072742260992527,4.64214515686035,3.46980285644531,0.543006539344788,1.96815633773804,0.728389978408813,31.9730758666992,0.0553660914301872,6.68800783157349,-0.391152322292328
+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%29,89.49,1.62865054607391,-1.59990000724792,0.0,6.84278678894043,0.490309447050095,19.7217483520508,,1.16286623477936,60.6946220397949,1.84171080589294,2.84357500076294,0.0557046085596085,16.8723449707031,2.30530047416687,0.551223754882812,0.0747957304120064,2.0,195.156158447266,15.9925518035889,-0.230471298098564,4.29459381103516,1.4118937253952,0.459186375141144,0.658945024013519,0.448776215314865,15.9999904632568,2.55967998504639,2.01228713989258,-0.372590243816376
+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%2C1-2H3,61.86,0.0,-0.354999989271164,0.0,12.9658279418945,0.755706489086151,30.0185699462891,,1.14926862716675,56.1480293273926,1.51838481426239,3.68491554260254,0.0427593924105167,24.268913269043,2.60523915290833,0.117500104010105,-0.151938214898109,0.0,82.4891357421875,25.6610164642334,0.0573077611625195,5.16162872314453,1.87910950183868,0.550859987735748,0.993622481822968,0.882499873638153,15.9959259033203,0.126025006175041,3.68853044509888,-0.388898760080338
+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%29,60.28,0.0,1.77909994125366,0.0,12.4366445541382,0.244948968291283,30.4484825134277,60.2799987792969,0.409591197967529,65.1739349365234,0.508373141288757,2.68315649032593,0.0432150475680828,25.4578647613525,1.7080545425415,0.170874118804932,0.124246083199978,0.0,120.394584655762,25.6570148468018,0.0232594627887011,4.57864999771118,1.04990708827972,0.535815894603729,0.460962653160095,0.829125881195068,15.9979333877563,3.16519689559937,2.85283946990967,-0.344031006097794
+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%29,67.76,0.142857149243355,0.950999975204468,0.0,12.9813594818115,1.22873520851135,17.6690940856934,,2.62235641479492,44.5707817077637,2.48522448539734,4.02589321136475,0.0311699043959379,24.0433826446533,2.20586681365967,0.147493407130241,0.139837875962257,2.0,83.6086883544922,23.9931087493896,-0.0393577180802822,4.81402349472046,1.43291473388672,0.554610431194305,0.846795797348022,0.852506577968597,15.9969301223755,0.904401004314423,4.55197334289551,-0.31521537899971
+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%29,138.27,0.94494080543518,0.602699995040894,0.0,15.445704460144,1.00482678413391,38.8028831481934,,1.56826853752136,102.981033325195,2.12781453132629,4.36311006546021,0.0477531440556049,43.5317001342773,3.00996017456055,0.178152412176132,0.658267617225647,2.0,144.76171875,42.1333465576172,-0.63554322719574,3.33573317527771,1.8994026184082,0.658694922924042,1.02089488506317,0.82184761762619,31.9720726013184,0.363247275352478,4.48923015594482,-0.352514266967773
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,18.46,0.0,1.14359998703003,0.0,8.23898410797119,0.445177972316742,12.4567699432373,18.4599990844727,0.86472499370575,38.513671875,1.02980756759644,2.0169792175293,0.0316177010536194,28.9744453430176,1.28480136394501,0.0636829882860184,-0.0576232820749283,0.0,25.089879989624,17.2318420410156,0.0239135846495628,5.05401706695557,0.825921177864075,0.538067936897278,0.273515462875366,0.936317026615143,34.9698524475098,1.30782091617584,1.69436240196228,-0.37551736831665
+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%29,41.82,0.0,3.15240001678467,0.0,9.79407691955566,0.304342657327652,30.3532791137695,41.8199996948242,0.370448738336563,77.4577255249023,0.448966205120087,1.86692380905151,0.0491556227207184,33.3344345092773,1.16631376743317,0.215142905712128,0.213571786880493,0.0,132.849349975586,21.232120513916,-0.0671512931585312,4.94142436981201,0.624105930328369,0.604029357433319,0.297938764095306,0.784857094287872,34.970157623291,9.93762588500977,3.58105254173279,-0.325354844331741
+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%2C1H3,34.48,0.0,1.34560000896454,0.0,11.8190212249756,0.621722519397736,18.7651062011719,,1.04687249660492,47.7671127319336,1.46475899219513,3.08568215370178,0.0351316817104816,35.9199523925781,2.22398972511292,0.0721003115177155,-0.0471463613212109,0.0,38.5113945007324,25.2875881195068,-0.0450176931917667,4.69641160964966,1.3208122253418,0.507247269153595,0.793059766292572,0.927899658679962,34.970157623291,1.81063938140869,4.61437702178955,-0.263880491256714
+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%2C1H2,40.46,0.16666667163372,3.95779991149902,0.0,14.5595951080322,1.22670710086823,16.4386825561523,40.4599990844727,2.87041640281677,70.3820724487305,3.54094767570496,5.06316947937012,0.0300670545548201,68.8254623413086,3.19599485397339,0.124906070530415,-0.0542925596237183,0.0,68.2904052734375,34.3746070861816,-0.0322443544864655,6.29478883743286,2.09383940696716,0.546751141548157,1.20944762229919,0.875093936920166,34.9739608764648,15.6641807556152,2.49102020263672,-0.358533978462219
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,23.79,0.0,0.567499995231628,0.0,1.02456390857697,0.0,26.1725597381592,23.7900009155273,0.0,56.2761459350586,0.0,0.0,0.0820948407053947,2.35998797416687,0.0,0.354749709367752,0.0,0.0,113.09733581543,1.16618525981903,0.0,2.33450317382812,0.0,0.666666686534882,0.0,0.64525032043457,14.0499534606934,0.322056263685226,1.4138900050753e-09,-0.443253338336945
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,110.96,0.0,3.01279997825623,1.0,11.6607990264893,2.19089031219482,11.8755874633789,110.959999084473,3.29203581809998,23.5326557159424,5.67750644683838,8.14529705047607,0.024047689512372,38.5826110839844,7.65718603134155,0.0170093979686499,0.207857683300972,0.0,8.39983367919922,34.3139381408691,-0.19646829366684,5.29703521728516,4.77620124816895,0.516402721405029,3.56829428672791,0.982990622520447,31.9740753173828,9.07696342468262,2.95553016662598,-0.322603613138199
+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%2C3H3,94.88,1.44224953651428,2.53629994392395,0.0,12.3845481872559,0.838813781738281,8.9896879196167,71.5199966430664,1.25900554656982,49.4028205871582,1.68115901947021,2.94912719726562,0.0161180440336466,31.6839733123779,2.04498720169067,0.0,0.039333138614893,4.0,0.0,27.7901458740234,0.091245673596859,,1.43785881996155,0.420998185873032,0.70361715555191,1.0,,6.43281745910645,2.66183042526245,
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,87.43,0.0,0.120399996638298,1.0,5.28974771499634,0.589073300361633,14.6730451583862,87.4300003051758,0.91981852054596,32.7568664550781,0.488938212394714,1.75136542320251,0.0430163070559502,20.6870937347412,0.33557802438736,0.18367363512516,0.206535488367081,1.0,62.6518592834473,20.7647323608398,-0.106848865747452,3.95274472236633,0.0,0.537529528141022,0.0,0.816326379776001,31.972677230835,0.0144961597397923,2.13360667228699,-0.310396999120712
+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%29,107.43,0.0,-0.613099992275238,0.0,6.43877744674683,0.310001134872437,27.7354412078857,,0.277726292610168,58.3840065002441,0.365296095609665,1.30667591094971,0.0687877014279366,14.1599283218384,0.831776738166809,0.28897026181221,0.281851977109909,0.0,116.513816833496,14.6618528366089,-0.290753066539764,5.45890617370605,0.469137102365494,0.610192656517029,0.238987594842911,0.711029708385468,14.0080919265747,0.375891596078873,2.1537492275238,-0.279203981161118
+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%2C1-2H3,110.96,0.0,3.98539996147156,,14.3969869613647,2.58399653434753,15.9953966140747,110.959999084473,3.89029359817505,37.9713706970215,6.37894535064697,9.15103435516357,0.0245151463896036,51.2953643798828,8.21018314361572,0.0180336032062769,0.201358571648598,,11.7663850784302,42.2656745910645,-0.194342568516731,5.31878805160522,5.11293649673462,0.584188163280487,4.05038070678711,0.981966376304626,34.9688529968262,15.8834133148193,3.18855905532837,-0.322603493928909
+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,138.2,0.200000002980232,-0.017000000923872,0.0,11.6245155334473,0.96083414554596,25.3418731689453,,2.72970271110535,88.8947143554688,3.99146032333374,5.86903953552246,0.0453793369233608,34.5244216918945,4.54733562469482,0.419692069292068,-0.0961565524339676,2.0,234.375030517578,29.6756954193115,0.0597569458186626,,3.71890878677368,0.532698571681976,2.40251278877258,0.580307960510254,,0.000288999988697469,2.37354397773743,
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,86.25,3.0,-2.40560007095337,0.0,2.73203825950623,0.0,,86.25,0.0,,0.0,0.0,,46.0090942382812,0.0,,338.374053955078,1.0,,33.2377510070801,0.0,1.45597112178802,0.0,,0.0,,74.9217987060547,5.78691148757935,,-7.51094722747803
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,20.23,0.0,0.840300023555756,,3.83396482467651,0.0745356008410454,19.4532203674316,20.2299995422363,0.086066298186779,40.4689521789551,0.0745356008410454,0.756193578243256,0.0500931479036808,7.77446889877319,0.427994102239609,0.212357997894287,-0.00918847601860762,,82.4673080444336,7.33209180831909,-0.000699272553902119,4.59418439865112,0.242140486836433,0.491904020309448,0.0286887660622597,0.787642002105713,15.9949159622192,0.706104099750519,1.90331816673279,-0.360415607690811
+InChI%3D1S%2FCBrN%2Fc2-1-3,23.79,0.0,0.729499995708466,0.0,2.91117453575134,0.0,17.173469543457,23.7900009155273,0.0,32.266773223877,0.0,0.0,0.0751179978251457,46.6180801391602,0.0,0.585980772972107,-0.000206869022804312,0.0,133.966873168945,7.81886053085327,0.0,4.11899852752686,0.0,0.666666686534882,0.0,0.414019256830215,78.9185180664062,0.532170236110687,1.35187738781184e-09,-0.240711137652397
+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%2C1H3,107.65,1.19526600837708,1.61039996147156,0.0,15.9510536193848,0.782682538032532,20.1666698455811,95.9700012207031,1.33146333694458,87.5602951049805,1.50493860244751,3.79345273971558,0.0267320685088634,48.0001564025879,2.41224527359009,0.135577186942101,0.0591758377850056,4.0,102.279418945312,38.6269454956055,0.220341101288795,,1.51451098918915,0.547046363353729,0.757214725017548,0.864422798156738,,2.59338808059692,8.46979427337646,
+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%2C1H3,40.58,0.0,0.990599989891052,0.0,13.4619693756104,0.423495441675186,29.3158283233643,40.5800018310547,0.594517946243286,50.001781463623,0.725646257400513,3.24703359603882,0.0393503792583942,26.6833953857422,2.09905982017517,0.0561876781284809,-0.0325442887842655,0.0,41.8595314025879,28.3249225616455,0.085862934589386,6.00899076461792,1.38088130950928,0.562239110469818,0.580627024173737,0.943812310695648,15.9969310760498,0.981288373470306,2.75450277328491,-0.342916786670685
+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%2C1H3,52.6,0.200000002980232,1.53629994392395,0.0,13.1575727462769,0.34552201628685,22.5671215057373,52.5999984741211,0.689586639404297,45.4105415344238,0.850783288478851,3.31069374084473,0.0351836234331131,26.0978755950928,2.02693772315979,0.0860760360956192,0.20719438791275,2.0,55.2100143432617,25.9925518035889,-0.0427294597029686,4.92710399627686,1.26641654968262,0.510019779205322,0.595686554908752,0.913923978805542,15.9979333877563,2.36021757125854,4.99661684036255,-0.312027782201767
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.0,1.51470005512238,,5.09385824203491,0.117851130664349,10.5765295028687,0.0,0.253933906555176,16.1855335235596,0.253933906555176,1.25107300281525,0.0316998735070229,8.0,0.713712811470032,0.0,-0.000278649618849158,,0.0,8.0,-4.63812102680095e-05,5.44758939743042,0.407100260257721,0.568711757659912,0.123928338289261,1.0,12.1500825881958,2.2943160533905,1.52790260314941,-0.210048526525497
+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%2C1H3,86.99,0.92028933763504,-2.66849994659424,0.0,13.6243925094604,0.64108020067215,25.336296081543,,1.04144847393036,67.5963668823242,1.39559316635132,4.32777738571167,0.0458157397806644,26.8723449707031,3.05996179580688,0.343849211931229,0.0593535155057907,1.0,190.150054931641,25.9925518035889,-0.117039069533348,5.11224126815796,1.96998369693756,0.506648242473602,1.34899568557739,0.656150817871094,15.9997510910034,7.12089204788208,4.84919500350952,-0.392585426568985
+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%2C1-5H3,27.96,0.0,3.22140002250671,0.0,13.9604425430298,0.900179088115692,21.5213470458984,27.9599990844727,1.28525996208191,32.3846549987793,1.47128522396088,3.46250462532043,0.0309580471366644,23.079963684082,2.23682713508606,0.0210562814027071,0.165028631687164,0.0,14.6378583908081,24.1632976531982,-0.158543229103088,6.07121133804321,1.2901850938797,0.546408891677856,0.725323855876923,0.978943705558777,14.0051031112671,10.3774175643921,3.15579867362976,-0.244727745652199
+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%2C1-2H3,66.12,0.111111111938953,2.30010008811951,0.0,15.3218173980713,1.00164437294006,19.9217319488525,,1.94238328933716,73.0126800537109,2.34762477874756,4.33819580078125,0.0342559814453125,49.3350105285645,2.88491129875183,0.184834942221642,0.29700893163681,2.0,107.491653442383,35.3342971801758,-0.28104293346405,3.71550059318542,1.86367797851562,0.511947810649872,0.98779582977295,0.815165042877197,34.969856262207,5.29046010971069,4.41056060791016,-0.329440176486969
+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%2C1-5H3,74.94,0.0,2.26399993896484,0.0,18.7400798797607,1.89100027084351,30.9186496734619,,1.81360375881195,55.0366744995117,2.34572005271912,4.82290697097778,0.0352757573127747,35.1778411865234,3.28390169143677,0.0647805631160736,-0.0151806613430381,1.0,56.7791481018066,36.5707473754883,-0.102268852293491,4.8949818611145,2.03958749771118,0.634149372577667,0.955175757408142,0.935219466686249,15.9979448318481,5.12569618225098,5.09248447418213,-0.324989348649979
+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%29,87.14,0.595275402069092,2.63299989700317,0.0,11.3666276931763,1.05971682071686,15.5220918655396,87.1399993896484,1.5284651517868,62.1358604431152,1.51105725765228,2.9913158416748,0.0298821292817593,33.6772689819336,1.79952001571655,0.281683802604675,-0.213711097836494,2.0,146.318954467773,31.4720516204834,0.20729586482048,4.48444938659668,1.24403214454651,0.614062368869781,0.64859277009964,0.718316197395325,31.9720726013184,6.93268918991089,3.2009642124176,-0.348256319761276
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,20.23,0.0,0.222499996423721,0.0,4.73167085647583,0.525750935077667,10.288969039917,20.2299995422363,0.626202881336212,27.1464328765869,0.272406101226807,0.999393343925476,0.0345576591789722,7.77446889877319,0.102062076330185,0.132484450936317,-0.0126671520993114,0.0,39.4450454711914,6.33209180831909,0.000635935924947262,4.61046981811523,0.0,0.357739746570587,0.0,0.867515563964844,15.9949159622192,0.0495062507688999,1.34471333026886,-0.405012279748917
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,99.1,0.0,0.739300012588501,0.0,9.81225776672363,1.72354829311371,18.6523208618164,,1.90344846248627,37.1515884399414,2.20140957832336,2.98600840568542,0.0411380715668201,22.3421745300293,1.82686865329742,0.110621586441994,-0.0144954202696681,1.0,50.1566886901855,19.0563793182373,-0.0335677973926067,5.5661506652832,1.01926302909851,0.553287744522095,0.72777646780014,0.889378428459167,31.972677230835,0.546564519405365,2.59689021110535,-0.277196317911148
+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,131.36,2.4663667678833,-2.92689990997314,0.0,11.0940160751343,0.687337934970856,,127.449996948242,1.31305491924286,,1.70420050621033,3.44985365867615,,27.4212837219238,2.38159418106079,,-0.251307457685471,1.0,,26.6567363739014,-0.146527543663979,4.92051410675049,1.62139940261841,,0.926616668701172,,16.0068874359131,8.56674385070801,,-0.386504948139191
+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%29,135.72,2.07621812820435,0.467200011014938,0.0,8.12933444976807,0.46669140458107,20.1464099884033,112.360000610352,0.9360431432724,61.4902648925781,1.07178688049316,2.02767515182495,0.0444310307502747,20.9523086547852,1.22511601448059,0.222182631492615,0.0228537023067474,4.0,100.744514465332,19.0445117950439,0.0647455826401711,,0.715298771858215,0.551734030246735,0.334464758634567,0.777817368507385,,0.218275845050812,3.75529885292053,
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,86.71,0.0,0.898800015449524,1.0,12.2131633758545,2.09599328041077,11.4610729217529,86.7099990844727,3.26287221908569,27.0263061523438,5.44970560073853,6.1216926574707,0.0213928427547216,34.4548568725586,5.14186000823975,0.0752014666795731,0.20266580581665,1.0,40.2886848449707,34.3120613098145,-0.098823457956314,5.26753902435303,3.25746941566467,0.592674612998962,2.11401557922363,0.924798548221588,31.9730739593506,0.807841420173645,2.94696164131165,-0.310667276382446
+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%29,110.53,1.5,0.906199991703033,0.0,12.245964050293,0.790209114551544,27.6485748291016,107.699996948242,1.33779466152191,72.2204513549805,1.52228581905365,3.73855066299438,0.0447117649018764,32.9456062316895,2.43786215782166,0.173708200454712,-0.0595823004841805,2.0,107.416564941406,35.3634338378906,-0.00379008566960692,5.51810741424561,1.69425964355469,0.543578565120697,0.939475119113922,0.826291799545288,31.9728298187256,0.821198463439941,3.90749883651733,-0.358193814754486
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,118.25,0.0,1.04579997062683,1.0,9.70916080474854,2.26160097122192,17.4195957183838,118.25,4.25147008895874,44.5937614440918,3.88547134399414,6.72856330871582,0.0388964526355267,32.5893135070801,3.07140851020813,0.203713297843933,0.239044800400734,0.0,91.2320556640625,30.6388301849365,-0.154271006584167,5.1856746673584,1.79480946063995,0.602695345878601,0.954594135284424,0.796286702156067,31.9730739593506,1.09369766712189,2.22739577293396,-0.355053573846817
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,63.19,0.0,0.351799994707108,0.0,4.20306777954102,0.150000005960464,12.268988609314,63.189998626709,0.212132036685944,35.2861785888672,0.224999994039536,0.956023514270782,0.040359053760767,12.847728729248,0.597213566303253,0.174488604068756,0.0383092723786831,0.0,53.0438270568848,8.33452606201172,-0.00447946460917592,6.56010770797729,0.150000005960464,0.415074676275253,0.0,0.825511395931244,31.972677230835,0.123763240873814,1.19791746139526,-0.266930758953094
+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%29,97.78,0.0,1.04729998111725,0.0,8.37831497192383,0.252519905567169,32.3300399780273,97.7799987792969,0.330944657325745,62.1838226318359,0.378841519355774,1.8179452419281,0.0649970397353172,16.7999401092529,1.15537774562836,0.190484449267387,0.137566208839417,0.0,94.7484741210938,16.1632976531982,-0.115240670740604,5.097008228302,0.664107263088226,0.636581480503082,0.312156647443771,0.809515535831451,14.0070991516113,1.09683728218079,2.13633346557617,-0.279642194509506
+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%2C1-4H3,52.6,0.142857149243355,-2.28920006752014,0.0,17.6871891021729,0.526099443435669,24.2710514068604,52.5999984741211,1.03025674819946,47.831729888916,1.02661406993866,5.05840015411377,0.0323383957147598,29.0978755950928,2.90082335472107,0.132830679416656,0.124197535216808,2.0,99.6938934326172,26.9925518035889,-0.0349373295903206,4.45367765426636,1.89997231960297,0.444273918867111,1.04085147380829,0.867169320583344,15.9979372024536,5.24043655395508,6.48647308349609,-0.316324681043625
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,45.82,0.5,3.67490005493164,0.0,9.93317699432373,0.801852881908417,8.49552059173584,34.1399993896484,2.38675689697266,56.9108963012695,3.18857359886169,3.62600493431091,0.0185454767197371,54.4726943969727,2.02002215385437,0.0,-0.0752719342708588,2.0,0.0,25.0318050384521,-0.122439339756966,4.28521871566772,1.01001107692719,0.508673846721649,0.458130538463593,1.0,34.9729766845703,13.5048904418945,2.53225684165955,-0.192789793014526
+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%29,95.8,0.0,2.09640002250671,0.0,12.2235727310181,0.657960414886475,29.9056015014648,,1.13754570484161,60.5980529785156,1.55003809928894,3.97399973869324,0.0509475991129875,29.7566547393799,2.89336085319519,0.179075747728348,0.360644429922104,0.0,105.115219116211,28.3329582214355,-0.303841650485992,4.54599714279175,2.03223919868469,0.552817165851593,1.24576437473297,0.82092422246933,31.9720726013184,4.39489316940308,2.14404296875,-0.325779736042023
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,12.53,0.0,2.91799998283386,0.0,11.7239799499512,2.92533493041992,7.09283399581909,,1.85770428180695,52.5055198669434,3.40512537956238,3.06044721603394,0.0154399368911982,55.3382377624512,2.68509030342102,0.055918425321579,0.0288239698857069,0.0,25.6879367828369,27.4228706359863,-0.0950807183980942,6.57702541351318,1.65385806560516,0.51855993270874,0.713439524173737,0.944081544876099,34.9729766845703,8.514723777771,1.80176317691803,-0.363728672266006
+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%29,82.67,0.0,1.41159999370575,1.0,13.1371536254883,0.891286194324493,18.0656318664551,82.6699981689453,1.48969662189484,36.2170867919922,2.05764985084534,3.67634153366089,0.0301112532615662,33.4615631103516,2.59409713745117,0.0800008475780487,0.405420958995819,1.0,47.9975318908691,32.4831008911133,-0.176020309329033,4.04144954681396,1.21840238571167,0.543428480625153,0.812628924846649,0.919999182224274,31.9726791381836,1.99261450767517,4.49995994567871,-0.293629437685013
+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%2C1-2H3,71.35,0.0,3.5731999874115,0.0,19.5999984741211,1.20931839942932,24.0929641723633,71.3499984741211,1.99712836742401,80.7350616455078,2.18428802490234,5.33173513412476,0.0286920759826899,50.2622680664062,3.43300366401672,0.106957077980042,-0.0672165527939796,1.0,89.8127136230469,42.8561096191406,0.291839957237244,3.64231467247009,2.23324537277222,0.621566236019135,1.20035684108734,0.893042922019958,34.9688529968262,12.7677583694458,7.08590698242188,-0.31006520986557
+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%2C1-4H3,39.44,0.0,3.1421000957489,,15.8266744613647,1.86685609817505,20.5291271209717,39.439998626709,2.52641367912292,45.2373123168945,2.84829187393188,5.44218969345093,0.0303792580962181,27.3234062194824,3.73289752006531,0.0943594798445702,0.0590870305895805,,63.7644882202148,28.6604595184326,-0.121481396257877,4.99054670333862,2.50396299362183,0.519071877002716,1.29267776012421,0.905640542507172,15.9969310760498,9.87279224395752,2.93384456634521,-0.376771479845047
+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%29,106.78,0.111111111938953,0.984600007534027,0.0,12.2741861343384,0.62724781036377,35.7791595458984,,1.26727521419525,70.0622482299805,1.64169728755951,3.94584107398987,0.0600144006311893,31.5311241149902,2.73677349090576,0.260995030403137,0.343611121177673,1.0,155.599029541016,31.8893566131592,-0.302956193685532,4.54810667037964,1.86054420471191,0.558225810527802,1.09915542602539,0.739004969596863,31.9720726013184,0.969437181949615,2.39722681045532,-0.325787425041199
+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%29,49.66,0.125,0.967999994754791,0.0,8.45307636260986,0.330037713050842,22.3637351989746,49.6599998474121,0.527670443058014,63.9285316467285,0.615215361118317,1.84429216384888,0.0453561320900917,23.6216793060303,1.14014768600464,0.23585619032383,-0.0744911357760429,1.0,116.29354095459,16.9482917785645,0.0461551249027252,4.72566652297974,0.666793763637543,0.574170589447021,0.308752596378326,0.764143824577332,34.9693794250488,0.937023997306824,1.44124948978424,-0.348469316959381
+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%29,35.83,0.0,1.82410001754761,,9.34147834777832,0.670190572738647,15.4477043151855,35.8300018310547,1.16583096981049,43.7382850646973,0.832568526268005,2.27131295204163,0.0320874750614166,30.9199523925781,1.06239056587219,0.111221462488174,0.164931923151016,,53.5447654724121,19.0664920806885,-0.107838593423367,5.32272577285767,0.713097870349884,0.578306555747986,0.335849225521088,0.888778507709503,34.970157623291,3.32734084129333,1.54901909828186,-0.33541065454483
+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%29,37.81,0.0,0.375900000333786,0.0,9.85009288787842,0.481305956840515,17.3208427429199,,0.669819056987762,30.0418586730957,0.824690282344818,2.61090803146362,0.0342863574624062,18.079963684082,1.80428862571716,0.0742797031998634,0.118533045053482,0.0,37.5247535705566,19.9971122741699,-0.0335477255284786,6.18343353271484,1.12569379806519,0.51658421754837,0.595653831958771,0.925720274448395,14.0050954818726,0.141300812363625,4.50090217590332,-0.226934418082237
+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%2C1-3H3,29.54,0.0,1.62609994411469,0.0,11.9580812454224,0.445908010005951,18.5820255279541,29.5400009155273,1.05579257011414,44.1109580993652,1.60421061515808,3.04065036773682,0.0332401692867279,27.6216793060303,2.05148530006409,0.100083597004414,0.0738404244184494,1.0,55.949047088623,21.446569442749,-0.0806569904088974,4.96026372909546,1.33353197574615,0.419232368469238,0.709822356700897,0.899916410446167,34.9688529968262,2.64420127868652,4.18856811523438,-0.364863455295563
+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%29,67.84,0.0,-0.560000002384186,0.0,8.31918334960938,0.316794484853745,19.6013355255127,67.8399963378906,0.435097366571426,43.4254570007324,0.557734251022339,1.58411419391632,0.0435386076569557,16.268913269043,1.07918167114258,0.18815965950489,-0.0213297419250011,0.0,84.710578918457,15.4948320388794,0.0125794867053628,4.73648548126221,0.628866016864777,0.502128779888153,0.280694365501404,0.811840355396271,15.9982624053955,0.31360000371933,1.70018541812897,-0.371994137763977
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,40.13,0.5,0.898899972438812,0.0,5.12324857711792,1.57687592506409,8.40684127807617,37.2999992370605,0.909124553203583,41.7580490112305,0.274969905614853,0.698866784572601,0.0299863759428263,23.9744453430176,0.0,0.329932421445847,-0.135374665260315,1.0,92.4983215332031,10.5676584243774,0.0808032751083374,4.3681492805481,0.0,0.528896868228912,0.0,0.670067548751831,34.9698524475098,0.808021187782288,0.88548618555069,-0.330672234296799
+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%2C1-2H3,54.57,0.0,2.86739993095398,1.0,13.4294443130493,0.666405558586121,19.9359722137451,54.5699996948242,1.1301417350769,56.857982635498,1.66108536720276,3.21914744377136,0.0335953272879124,51.8865509033203,2.32110929489136,0.107878684997559,0.51184868812561,1.0,64.0168304443359,36.5924949645996,-0.223836541175842,3.79929685592651,1.30274033546448,0.427708506584167,0.725354433059692,0.892121315002441,34.9710578918457,8.22198295593262,3.60494017601013,-0.28439337015152
+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%29,192.81,1.42381393909454,-0.912899971008301,0.0,15.1983518600464,1.09137368202209,28.8514595031738,,2.41969585418701,74.4316024780273,3.93861365318298,5.91994714736938,0.0446173064410686,43.7022590637207,4.81633806228638,0.263417065143585,0.681259274482727,3.0,170.336761474609,41.7238388061523,-0.659790098667145,4.8535943031311,2.80532360076904,0.629118323326111,1.55746257305145,0.736582934856415,31.9730739593506,0.833386421203613,3.2646050453186,-0.381221443414688
+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%29,126.66,1.19526600837708,-0.069300003349781,0.0,11.599401473999,0.497386634349823,32.0142936706543,122.209999084473,0.78269076347351,79.8873519897461,0.855425953865051,2.75942301750183,0.0555071607232094,25.592321395874,1.68989014625549,0.341227203607559,-0.0141092110425234,2.0,196.806106567383,23.4911079406738,0.10906533151865,3.91615748405457,1.01620769500732,0.481906175613403,0.507524609565735,0.658772766590118,16.0000019073486,0.004802490118891,2.40529775619507,-0.351432591676712
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,38.69,0.0,-1.25660002231598,0.0,8.95394420623779,0.349240839481354,17.2992134094238,38.689998626709,0.260428100824356,34.1018409729004,0.207299575209618,1.61673283576965,0.0341588892042637,15.3234071731567,0.847333788871765,0.098536342382431,-0.18301248550415,0.0,49.9021301269531,13.6604595184326,0.262769639492035,4.43086671829224,0.577868759632111,0.556861937046051,0.225805878639221,0.901463687419891,15.9987049102783,1.57904350757599,3.00985431671143,-0.415140688419342
+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%29,235.44,3.47503423690796,-1.67079997062683,0.0,29.2009086608887,2.96679353713989,53.7973022460938,,4.62308788299561,137.473236083984,6.98407697677612,9.67719078063965,0.0381777808070183,60.4280853271484,7.09108352661133,0.191275104880333,-0.0931890979409218,2.0,269.530700683594,59.1438407897949,-0.405393540859222,4.65809154510498,4.05721950531006,0.505464255809784,2.88252711296082,0.808724880218506,16.0073261260986,2.79157257080078,7.91839408874512,-0.392889469861984
+InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,35.53,0.0,3.40000009536743,0.0,23.7349700927734,2.27511954307556,28.1375465393066,,3.52833533287048,47.8978271484375,4.37460660934448,8.08390712738037,0.0297983288764954,36.3234062194824,5.55687665939331,0.0909428820014,0.0370870716869831,1.0,85.874267578125,36.6604614257812,-0.0235387235879898,4.16517019271851,3.8485734462738,0.455421626567841,2.95050573348999,0.909057140350342,15.9983177185059,11.5600004196167,6.05467414855957,-0.361250221729279
+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%2C1-4H3,100.3,0.0,2.46679997444153,1.0,13.5185022354126,1.45091605186462,19.8008556365967,,2.24634003639221,35.1299743652344,3.47556567192078,5.00952100753784,0.0319993905723095,40.8942909240723,3.93330073356628,0.0403062514960766,0.52204954624176,0.0,24.941047668457,35.3296318054199,-0.417665988206863,4.99029684066772,1.57692515850067,0.529290378093719,1.187131524086,0.959693729877472,34.9688529968262,6.08510208129883,4.15855550765991,-0.309645444154739
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,43.37,0.25,0.797599971294403,0.0,5.53414583206177,0.227670907974243,22.0645904541016,,0.488132447004318,57.0153617858887,0.624801576137543,1.5522872209549,0.0637431740760803,13.3234071731567,1.03326463699341,0.504444360733032,0.191299796104431,2.0,174.612548828125,13.3283681869507,-0.194822862744331,4.29921865463257,0.586029410362244,0.589273273944855,0.228284925222397,0.495555639266968,15.9969205856323,0.636165738105774,2.26308250427246,-0.260433107614517
+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%29,53.93,0.0,2.47140002250671,0.0,10.3129959106445,0.611441671848297,21.1727504730225,,0.887323915958405,59.9447021484375,1.20024490356445,2.69405269622803,0.0383927226066589,40.5782127380371,1.92209410667419,0.064194418489933,0.332010716199875,0.0,35.4018211364746,24.1846942901611,-0.30659219622612,6.38116931915283,1.02991676330566,0.607161104679108,0.569130718708038,0.935805559158325,34.9710578918457,6.10781812667847,1.67088782787323,-0.249933585524559
+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%2C1-3H3,50.94,0.0,1.8264000415802,0.0,12.9066362380981,1.86937499046326,28.6993350982666,,1.84209561347961,51.0755996704102,1.96670854091644,3.51350402832031,0.0476345792412758,29.5671863555908,2.16137981414795,0.096494421362877,-0.0145787950605154,0.0,58.1368827819824,24.4747428894043,0.0407898910343647,6.10589981079102,1.42522156238556,0.402335226535797,0.809523463249207,0.903505563735962,34.9688529968262,3.33573698997498,4.44956398010254,-0.386293739080429
+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%29,41.82,0.0,2.53099989891052,0.0,8.95737648010254,0.5357546210289,17.1581153869629,41.8199996948242,0.984261572360992,37.0946884155273,1.09240770339966,2.15657901763916,0.0400012545287609,15.9089260101318,1.25079143047333,0.21075850725174,0.203986078500748,0.0,90.4026412963867,15.3286466598511,-0.0866204723715782,4.76409721374512,0.765044212341309,0.519066333770752,0.35068091750145,0.78924149274826,15.9959211349487,6.40596103668213,3.70415782928467,-0.325478762388229
+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%2C1-2H3,59.32,0.0,3.35470008850098,0.0,17.54345703125,1.041219830513,22.6451168060303,59.3199996948242,1.71170926094055,67.963134765625,2.17175650596619,4.89270734786987,0.0300045236945152,40.3961486816406,3.31338143348694,0.13726632297039,-0.0447267293930054,1.0,103.598106384277,35.7783813476562,0.105105876922607,4.59888172149658,2.07508087158203,0.571133673191071,1.06729102134705,0.862733662128448,34.9688529968262,11.2540121078491,4.98861169815063,-0.310033977031708
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,73.0,1.5,-0.504700005054474,1.0,4.52193832397461,0.323007196187973,27.4982147216797,67.3399963378906,0.189651370048523,66.1641693115234,0.242444276809692,0.817658960819244,0.0754312798380852,22.6865749359131,0.495680689811707,0.485088437795639,0.0410176515579224,1.0,176.837326049805,16.836332321167,-0.136529713869095,2.69861841201782,0.0,0.543015599250793,0.0,0.514911532402039,34.9693794250488,0.254722088575363,0.949475824832916,-0.322435289621353
+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%2C1-3H3,110.96,0.0,2.68889999389648,1.0,14.2630929946899,2.46305584907532,13.9220285415649,110.959999084473,3.61812400817871,31.0089092254639,5.33788919448853,8.20161628723145,0.0208912827074528,43.5826110839844,6.32731533050537,0.022775687277317,0.170600742101669,0.0,15.1778030395508,40.3139381408691,-0.111669637262821,5.32711791992188,4.08583784103394,0.488360852003098,1.85509049892426,0.97722429037094,31.9743137359619,7.23018312454224,3.23914361000061,-0.321443617343903
+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%29,129.74,2.58640933036804,-1.36829996109009,1.0,5.24350690841675,0.387556940317154,30.3069953918457,116.669998168945,0.166378632187843,79.9821472167969,0.137022063136101,0.753125965595245,0.0825153589248657,19.8827476501465,0.4094018638134,0.763651371002197,-0.163007602095604,2.0,280.480865478516,18.8811492919922,0.321017652750015,2.67278838157654,0.181055873632431,0.53581839799881,0.0934911370277405,0.236348643898964,30.9745693206787,1.8722448348999,1.1124552488327,-0.338923841714859
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,40.46,0.200000002980232,1.63779997825623,0.0,7.62647819519043,1.46125411987305,21.8067817687988,40.4599990844727,1.32165634632111,41.449161529541,1.55267477035522,1.78814971446991,0.0547954402863979,13.5489377975464,1.12474882602692,0.272870987653732,-0.00136778992600739,0.0,108.59366607666,12.6641836166382,0.0017636037664488,5.01655626296997,0.644570469856262,0.525622189044952,0.211075142025948,0.72712904214859,15.9982604980469,2.68238878250122,2.35234141349792,-0.386317282915115
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,97.86,0.5,-1.54639995098114,0.0,5.65046167373657,0.281375914812088,17.0530052185059,86.1800003051758,0.43682649731636,41.3977584838867,0.44450169801712,1.25118947029114,0.0488977134227753,13.6289024353027,0.718813240528107,0.119752623140812,-0.0179443098604679,2.0,41.7635459899902,12.6054878234863,-0.0474402830004692,3.67611265182495,0.427555739879608,0.545056045055389,0.120613142848015,0.880247354507446,16.0168724060059,2.391352891922,2.43314909934998,-0.323234558105469
+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,51.75,0.5,2.25780010223389,0.0,10.9784440994263,0.8663010597229,19.3780422210693,51.75,1.26994800567627,58.7025184631348,1.31172931194305,3.33471846580505,0.0363356284797192,41.8766670227051,2.04089665412903,0.0707124844193459,0.0960194766521454,2.0,37.7114562988281,32.5745506286621,-0.0200872048735619,6.08481884002686,1.48363316059113,0.558093428611755,0.844115853309631,0.929287493228912,34.969856262207,5.09766101837158,2.41340565681458,-0.228324994444847
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0.0,,0.0,10.3923044204712,0.0,,0.0,0.0,,0.0,2.0,,115.686866760254,1.15470051765442,,0.0,0.0,,18.0,0.0,1.54799616336823,0.666666686534882,,0.0,,119.902191162109,,,-0.181186482310295
+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%2C1-4H3,18.46,0.0,2.51659989356995,0.0,13.1090250015259,1.58112061023712,16.1974849700928,,3.44332981109619,25.728931427002,4.40237998962402,5.44647932052612,0.0286457818001509,21.5489387512207,3.76619219779968,0.021153636276722,-0.1067750826478,0.0,11.9611234664917,23.3283672332764,0.132175609469414,6.38370943069458,2.85960912704468,0.574255585670471,1.70617842674255,0.978846371173859,15.9959239959717,6.33327579498291,2.54385542869568,-0.369983077049255
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,121.26,0.0,3.15580010414124,0.0,10.4639129638672,1.02779829502106,10.8556280136108,121.26000213623,2.79835605621338,16.8162307739258,2.04103374481201,4.20304012298584,0.0238050222396851,37.2309875488281,1.94427692890167,0.00813776813447475,0.0841490626335144,0.0,3.71100640296936,24.8040046691895,0.00510031124576926,7.18313646316528,1.28772461414337,0.677676200866699,0.840137720108032,0.99186223745346,31.9750728607178,9.95907402038574,1.69494140148163,-0.308454602956772
+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%29,45.06,0.0,1.8555999994278,0.0,10.4045896530151,0.677049815654755,19.9321212768555,45.060001373291,1.09283721446991,40.6389999389648,1.8691246509552,2.31221318244934,0.0421094968914986,18.268913269043,1.83155691623688,0.204629391431808,0.221973538398743,0.0,96.8593444824219,17.8272018432617,-0.104654677212238,4.72218370437622,0.696482062339783,0.521224319934845,0.450664043426514,0.795370578765869,15.9959230422974,3.44325137138367,2.41081404685974,-0.325537025928497
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,111.97,1.30139529705048,-1.03629994392395,0.0,6.42857313156128,0.312949061393738,18.5476741790771,97.4599990844727,0.551549732685089,54.6157989501953,0.561210513114929,1.4763765335083,0.0510041452944279,16.8178520202637,0.858450591564178,0.317725419998169,0.0233176965266466,3.0,115.540962219238,15.1034860610962,-0.0592423751950264,,0.466823786497116,0.490830421447754,0.211075484752655,0.682274580001831,,1.07391774654388,2.26652693748474,
+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%2C9H2,27.05,0.0,2.0929000377655,0.0,12.2526407241821,0.677426218986511,22.760404586792,,1.22619640827179,51.9758338928223,1.72813856601715,3.65130186080933,0.0359779745340347,35.9199523925781,2.66158413887024,0.0352904051542282,0.0162620153278112,0.0,22.3254337310791,25.3985843658447,0.082661084830761,5.20728969573975,1.52466058731079,0.443259358406067,1.00441408157349,0.96470957994461,34.970157623291,4.38023042678833,4.66806030273438,-0.367441564798355
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,1.00199997425079,0.0,2.41835045814514,0.0,6.73031711578369,0.0,0.0,19.7029590606689,0.0,0.0,0.0303369630128145,10.7127532958984,0.0,0.0,-0.00265132472850382,0.0,0.0,3.95173740386963,0.0,4.77382135391235,0.0,0.634453892707825,0.0,1.0,34.9693794250488,1.00400400161743,0.710888385772705,-0.193793177604675
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,45.82,0.5,-0.0465999990701675,0.0,6.80516195297241,0.257319629192352,12.2998514175415,34.1399993896484,0.584611296653748,29.4156513214111,0.79638934135437,1.96331775188446,0.0312785431742668,14.9089260101318,1.3675183057785,0.0,-0.0162229556590319,2.0,0.0,15.2731170654297,-0.0115078771486878,,0.900191307067871,0.559145390987396,0.399133712053299,1.0,,0.00217155995778739,3.11048913002014,
+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%29,98.64,0.0,0.516099989414215,0.0,8.47770118713379,0.301312297582626,24.2516670227051,,0.419836312532425,53.0134658813477,0.503469109535217,2.16759896278381,0.0449744053184986,23.3421745300293,1.3986439704895,0.143075168132782,0.0412155240774155,0.0,77.1507949829102,21.3062553405762,0.0456386096775532,,0.644287526607513,0.582897126674652,0.269269406795502,0.856924831867218,,0.266359210014343,1.32479310035706,
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0.0,3.61560010910034,0.0,9.80336093902588,0.85042005777359,5.23763799667358,0.0,2.77899146080017,48.2610054016113,3.65978360176086,4.0044116973877,0.013631041161716,58.2765197753906,2.00220584869385,0.0,-0.0946522802114487,0.0,0.0,23.7104244232178,-0.0473261401057243,7.47172689437866,1.00110292434692,0.465667307376862,0.45367643237114,1.0,34.9739570617676,13.0725631713867,2.84248518943787,-0.167001381516457
+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%29,157.68,1.42381393909454,1.66499996185303,0.0,15.658763885498,0.827982544898987,30.2446899414062,154.190002441406,1.39180076122284,105.875762939453,1.88547956943512,3.87954211235046,0.0420092232525349,49.9971656799316,2.63299870491028,0.252197057008743,0.988088190555573,3.0,181.570175170898,47.0432205200195,-0.931849837303162,2.97610688209534,1.57254135608673,0.444798350334167,0.821957111358643,0.747802913188934,31.9720726013184,2.77222490310669,4.44875240325928,-0.33505117893219
+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%2C1-2H3,59.32,0.0,3.92319989204407,0.0,17.4452991485596,1.72739160060883,21.1880264282227,59.3199996948242,2.65281128883362,82.1918106079102,2.64596772193909,5.42592525482178,0.0256838668137789,45.9022827148438,3.28058481216431,0.1235296651721,-0.0640037804841995,1.0,101.906379699707,38.523738861084,0.162132665514946,3.82022762298584,2.18721675872803,0.649363875389099,1.15254080295563,0.87647032737732,34.9688529968262,15.3914985656738,4.43463897705078,-0.31004136800766
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0,2.14079999923706,0.0,5.57718801498413,0.377964466810226,10.0197248458862,0.0,0.436435788869858,30.47483253479,0.344206035137177,1.30749583244324,0.0286854058504105,23.4255065917969,0.681525647640228,0.0,-0.00233003846369684,0.0,0.0,11.9034748077393,-0.00136178592219949,6.00330066680908,0.59917026758194,0.406335711479187,0.125988155603409,1.0,34.9701538085938,4.58302450180054,2.04134893417358,-0.178569987416267
+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%29,49.36,0.5,1.56299996376038,0.0,9.89744091033936,0.720471560955048,8.11983585357666,46.5299987792969,1.36522090435028,57.4140777587891,1.24924266338348,2.64384078979492,0.0191276501864195,40.4616661071777,1.41685914993286,0.220432192087173,-0.194338232278824,1.0,93.5751724243164,22.1835803985596,0.164240017533302,4.02648639678955,1.00280737876892,0.532728791236877,0.445324182510376,0.779567837715149,34.9708557128906,2.44296908378601,2.47383499145508,-0.348562806844711
+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%2C1-2H3,70.54,0.0,1.98339998722076,0.0,15.0645732879639,0.672832727432251,24.9687652587891,,1.03859579563141,62.5548896789551,1.22557258605957,3.6948127746582,0.0325575396418571,37.5306053161621,2.40124607086182,0.117302425205708,-0.152308851480484,1.0,89.9606246948242,32.9411239624023,0.277015149593353,4.40750312805176,1.60073208808899,0.588906288146973,0.746604859828949,0.882697582244873,34.9688529968262,3.9338755607605,5.11922979354858,-0.332375556230545
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,27.64,0.0,-2.24029994010925,0.0,4.69023466110229,0.16666667163372,12.0631713867188,26.0200004577637,0.235702261328697,18.5866222381592,0.25,1.64982986450195,0.0401227250695229,7.35998821258545,1.13416683673859,0.0627925470471382,-0.00447217142209411,0.0,18.8790092468262,7.16618537902832,-0.000343292398611084,5.47937107086182,0.779039084911346,0.493608266115189,0.117851130664349,0.937207460403442,14.003077507019,5.01894426345825,1.62480771541595,-0.327500313520432
+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%29,112.86,1.5,-0.723200023174286,0.0,7.84846973419189,0.565622448921204,19.0714721679688,110.029998779297,0.610434114933014,51.5459289550781,0.623062372207642,1.67259275913239,0.0456396192312241,23.9456043243408,1.00856387615204,0.136847257614136,0.0752434656023979,2.0,57.184497833252,25.1114349365234,0.0536388121545315,5.70984888076782,0.623534619808197,0.498581886291504,0.313660830259323,0.863152742385864,31.9728298187256,0.52301824092865,2.28665065765381,-0.302514046430588
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,52.6,0.142857149243355,1.03460001945496,0.0,7.9423942565918,0.25,18.4404277801514,52.5999984741211,0.50809121131897,47.7446441650391,0.528737425804138,1.72709548473358,0.0428437404334545,17.0978755950928,0.978095650672913,0.255044847726822,0.200271517038345,2.0,109.774169921875,15.9925518035889,-0.0743746683001518,4.41722249984741,0.57672393321991,0.548164963722229,0.270205736160278,0.744955122470856,15.9992876052856,1.07039713859558,1.57788169384003,-0.346040546894073
+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%29,130.16,2.19557762145996,0.591000020503998,0.0,14.9818801879883,1.25786304473877,20.7228946685791,118.480003356934,1.48486232757568,89.7928695678711,1.75102126598358,3.72386336326599,0.0308338422328234,51.7134284973145,2.46102857589722,0.210409641265869,0.121464982628822,4.0,141.412704467773,44.0287208557129,-0.0368135124444962,,1.58153247833252,0.550386905670166,0.81821471452713,0.789590358734131,,0.349281013011932,1.89612805843353,
+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%2C1-3H3,27.69,0.0,3.30640006065369,0.0,16.8516178131104,1.36241543292999,24.6605262756348,27.6900005340576,1.82908844947815,41.4936866760254,2.1013240814209,4.55578422546387,0.0356522798538208,30.3234062194824,2.99976396560669,0.0397314988076687,-0.0238341130316257,0.0,27.482105255127,31.9925518035889,0.0377779640257359,4.95053386688232,1.84432637691498,0.377066344022751,1.02273321151733,0.96026849746704,15.9969339370728,10.9322805404663,4.95485830307007,-0.375221908092499
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,71.84,0.5,0.692099988460541,0.0,7.26354789733887,0.511299014091492,10.2392530441284,60.1599998474121,0.94173264503479,44.1066131591797,1.09986865520477,1.90005350112915,0.0278104022145271,29.6944217681885,1.15187275409698,0.0512764751911163,-0.0212455000728369,2.0,18.8790092468262,17.3427772521973,-0.033577099442482,,0.591205477714539,0.522872805595398,0.284130305051804,0.948723495006561,,0.479002416133881,2.08637404441833,
+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%29,157.68,1.31037068367004,0.284000009298325,0.0,15.699312210083,0.840790271759033,40.9248580932617,,1.22102105617523,95.1130599975586,1.68742859363556,3.97224426269531,0.0522786639630795,40.9889869689941,2.69823408126831,0.256892114877701,0.59689736366272,3.0,201.100662231445,41.7160797119141,-0.703916966915131,4.7809944152832,1.69896376132965,0.58719927072525,0.9185471534729,0.743107855319977,31.9720726013184,0.080655999481678,3.74510788917542,-0.361758947372437
+InChI%3D1S%2FCClN%2Fc2-1-3,23.79,0.0,0.620500028133392,0.0,2.08110690116882,0.0,19.1433963775635,23.7900009155273,0.0,36.4181175231934,0.0,0.0,0.0873746573925018,11.0727415084839,0.0,0.613958120346069,0.00706765288487077,0.0,134.515472412109,4.11792278289795,0.0,3.54049777984619,0.0,0.666666686534882,0.0,0.386041909456253,34.9693794250488,0.38502025604248,4.57332227643548e-10,-0.235854759812355
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,30.71,0.0,1.63359999656677,0.0,12.1555290222168,0.98254805803299,,,2.27472257614136,,3.15866279602051,5.94784021377563,,29.5519638061523,4.53839540481567,,0.0073405560106039,0.0,,29.3695545196533,0.00651648081839085,4.02684164047241,3.46967554092407,,2.2895667552948,,27.9769287109375,2.66864895820618,,-0.239387154579163
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,1.91530001163483,0.0,4.67120838165283,0.096225045621395,12.3647565841675,0.0,0.179152488708496,22.8834400177002,0.174792468547821,1.03527474403381,0.0345318131148815,8.0,0.589121699333191,0.0,0.0,0.0,0.0,8.0,0.0,5.47908926010132,0.335167527198792,0.523337244987488,0.0823979601264,1.0,12.1500825881958,3.66837406158447,1.83062970638275,-0.207942187786102
+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%2C1-3H3,46.61,0.200000002980232,1.1467000246048,0.0,13.5734367370605,0.462558060884476,20.2700595855713,46.6100006103516,1.15230226516724,48.4980850219727,1.76410114765167,3.47140550613403,0.0328328795731068,31.3961486816406,2.40588784217834,0.0957130715250969,-0.0641415268182755,2.0,59.0904541015625,24.7786617279053,0.222382694482803,4.66649532318115,1.60089433193207,0.383494913578033,0.910751640796661,0.904286921024323,34.9688529968262,1.3149209022522,3.65704727172852,-0.314977467060089
+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%29,95.8,0.0,0.914699971675873,0.0,11.2510347366333,0.453836262226105,27.8294696807861,,0.842056930065155,54.4629135131836,1.13996815681458,3.67008090019226,0.0458264537155628,26.7566547393799,2.44198513031006,0.164593562483788,0.360099762678146,0.0,99.9542999267578,24.3329582214355,-0.304866284132004,4.54413080215454,1.7319929599762,0.5727499127388,1.05641639232635,0.835406422615051,31.9720726013184,0.836676061153412,3.42483830451965,-0.325772821903229
+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%29,45.06,0.0,1.66999995708466,0.0,9.74972629547119,0.53787088394165,17.2780456542969,45.060001373291,1.11230373382568,48.5170669555664,0.889656066894531,2.42682385444641,0.0362496674060822,32.6944198608398,1.11445260047913,0.13116155564785,-0.0297609008848667,0.0,62.5168609619141,20.7858657836914,0.108924016356468,4.67842674255371,0.699345469474792,0.570197641849518,0.341015696525574,0.868838429450989,34.970157623291,2.78889989852905,1.7509822845459,-0.333910256624222
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,20.23,0.0,0.656300008296967,0.0,7.87793493270874,0.863500475883484,10.4194469451904,20.2299995422363,1.52066850662231,21.8306713104248,1.88056206703186,2.98719000816345,0.0279113966971636,11.7744693756104,2.15188241004944,0.0926028341054916,-0.0120851658284664,0.0,34.5690460205078,11.3320922851562,-0.00141777843236923,5.44846248626709,1.3444105386734,0.522745966911316,0.915320217609406,0.907397150993347,15.9979438781738,0.430729687213898,1.77443695068359,-0.417630910873413
+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%2C1-2H3,82.48,0.0,3.70840001106262,1.0,13.6315879821777,1.41261446475983,17.294979095459,82.4800033569336,2.22813415527344,45.2087364196777,3.04332137107849,4.97243309020996,0.0293694008141756,55.5998229980469,3.59452939033508,0.0330319441854954,0.329808801412582,0.0,19.4517688751221,38.3745613098145,-0.25175353884697,5.01833963394165,1.83714950084686,0.479280769824982,1.00972270965576,0.966968059539795,34.971061706543,13.7522306442261,4.21837139129639,-0.309416651725769
+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%29,41.82,0.0,2.43659996986389,0.0,12.6327209472656,0.706757128238678,19.0531768798828,41.8199996948242,0.927522778511047,53.1341552734375,1.21761894226074,2.89777374267578,0.0325445979833603,29.4150581359863,2.00633978843689,0.116269662976265,0.0860730707645416,0.0,68.0698699951172,27.0740013122559,0.00443347822874784,3.78590226173401,1.20643925666809,0.548815250396729,0.56406170129776,0.883730351924896,19.0012588500977,5.93701934814453,3.59370565414429,-0.344735622406006
+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%29,61.69,0.25,1.50849997997284,0.0,11.2339496612549,0.539568066596985,30.8423404693604,61.689998626709,0.82417219877243,78.44970703125,0.906366407871246,2.74128437042236,0.052572887390852,33.9857559204102,1.67415964603424,0.312079906463623,0.21894645690918,1.0,183.084381103516,26.4442329406738,-0.349236398935318,4.51713180541992,1.02911341190338,0.538547813892365,0.438368439674377,0.687920093536377,34.9688529968262,2.27557229995728,1.80496454238892,-0.344065010547638
+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%29,91.26,0.0,1.9815000295639,0.0,11.5337657928467,1.55484712123871,20.4682598114014,,1.01815342903137,34.8889541625977,1.47036910057068,2.72152900695801,0.0363853871822357,23.9276924133301,1.92604613304138,0.054450336843729,0.381152480840683,0.0,30.6305274963379,21.0014228820801,-0.371913105249405,5.30563831329346,1.23251724243164,0.479074984788895,0.858242869377136,0.945549666881561,31.9720726013184,3.92634224891663,6.25485420227051,-0.284390568733215
+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%2C1-5H3,55.84,0.200000002980232,0.866400003433228,0.0,12.5967149734497,0.65088826417923,21.6118965148926,55.8400001525879,1.35819792747498,45.7310028076172,2.019127368927,3.14649605751038,0.0368352942168713,23.4578647613525,2.18896913528442,0.12465101480484,-0.046521820127964,2.0,73.134880065918,22.4911079406738,0.33311465382576,4.61805820465088,1.27129185199738,0.39661893248558,0.611510455608368,0.87534898519516,15.9979314804077,0.750648975372314,4.06993579864502,-0.374831587076187
+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%29,57.42,0.0,0.404100000858307,0.0,9.58385372161865,0.44160071015358,27.2123317718506,57.4199981689453,0.40736648440361,50.2631759643555,0.394677221775055,1.65579080581665,0.046961922198534,18.6289024353027,0.96049278974533,0.18296779692173,0.294630765914917,0.0,106.02165222168,18.1595726013184,-0.179339334368706,4.67467164993286,0.639119148254395,0.53059858083725,0.280723690986633,0.817032217979431,15.9959230422974,0.163296803832054,2.81422257423401,-0.325512439012527
+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%29,57.37,0.0,2.24810004234314,1.0,12.2618455886841,1.76937770843506,16.878101348877,57.3699989318848,2.02742528915405,39.7898826599121,2.00426173210144,3.19294619560242,0.0316690653562546,34.0465621948242,1.76651644706726,0.107681848108768,0.407260537147522,1.0,57.389289855957,30.0952663421631,-0.195565566420555,3.64516091346741,1.22604632377625,0.602408051490784,0.592036783695221,0.89231812953949,34.9688529968262,5.05395364761353,2.37608957290649,-0.296695500612259
+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%2C13H2,54.5,0.0,1.76900005340576,0.0,14.2600069046021,0.928746819496155,31.407543182373,,1.75826609134674,62.8686866760254,2.29368257522583,4.73718118667603,0.0439005345106125,33.1527061462402,3.21455359458923,0.0794949010014534,-0.0021117920987308,0.0,56.8726463317871,29.308837890625,-0.0507647804915905,5.31536197662354,2.22136640548706,0.404557704925537,1.28171324729919,0.920505106449127,34.9688529968262,3.12936091423035,5.96955442428589,-0.289559066295624
+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%29,71.48,0.5,2.0378999710083,0.0,12.9284105300903,0.733419120311737,21.3026905059814,,1.11066746711731,81.1868667602539,1.081822514534,3.10441184043884,0.0320223644375801,39.6767501831055,1.81282818317413,0.198014363646507,-0.0518971160054207,1.0,131.727890014648,31.0220146179199,0.075936384499073,3.57295894622803,1.19936168193817,0.600665152072906,0.543087422847748,0.801985621452332,34.9688529968262,4.15303659439087,1.97265768051147,-0.334130376577377
+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%29,32.59,0.0,1.6985000371933,,8.60137176513672,0.472573101520538,18.1137619018555,32.5900001525879,0.960093557834625,49.9168510437012,0.797893106937408,2.21659779548645,0.0357211232185364,29.559965133667,1.07499957084656,0.0991284176707268,-0.00109663745388389,,50.2668571472168,17.5679378509521,-0.022501839324832,5.09210109710693,0.706988573074341,0.571729421615601,0.341370403766632,0.900871574878693,34.9701538085938,2.88490223884583,1.58487200737,-0.348026484251022
+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%2C1-3H3,69.48,0.0,2.73810005187988,0.0,15.9872226715088,0.684409618377686,26.3839511871338,69.4800033569336,1.31620895862579,68.9300155639648,1.49905526638031,3.86300849914551,0.0336256697773933,37.3239860534668,2.43346571922302,0.0729551911354065,-0.061580378562212,1.0,57.2433624267578,34.8451194763184,0.0359046123921871,3.60817074775696,1.55989801883698,0.578812777996063,0.764832019805908,0.927044808864594,19.0012626647949,7.49719142913818,4.59159708023071,-0.31399068236351
+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%29,61.27,0.0,-1.24339997768402,0.0,9.95490550994873,0.433186739683151,17.9724578857422,,0.963741898536682,37.1307830810547,1.29813599586487,2.90400981903076,0.0349219031631947,16.8544330596924,1.98200595378876,0.120428465306759,0.186295419931412,0.0,61.9781646728516,16.3292026519775,-0.198853492736816,5.20491313934326,1.24642074108124,0.452314615249634,0.787663698196411,0.879571557044983,15.9979457855225,1.54604351520538,3.36045026779175,-0.400744020938873
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,171.32,0.0,4.13350009918213,2.0,16.7507877349854,4.38178062438965,16.9363098144531,171.320007324219,6.58407163619995,31.9255027770996,11.3550128936768,13.5658483505249,0.025689547881484,57.9097175598145,13.7110996246338,0.059661291539669,0.397346585988998,0.0,39.3328132629395,55.9487342834473,-0.366467952728271,5.30952310562134,11.2262506484985,0.702743232250214,12.0262660980225,0.940338730812073,31.9750823974609,17.085823059082,4.58633232116699,-0.322603464126587
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,45.61,0.0,2.40720009803772,0.0,12.8436946868896,1.22461128234863,13.6747341156006,45.6100006103516,2.4761700630188,40.607048034668,3.21433639526367,3.87249732017517,0.0248440876603127,46.4004707336426,2.69311714172363,0.0294663812965155,0.101045526564121,1.0,16.2189464569092,25.0254306793213,-0.0436875633895397,6.35272932052612,1.10713028907776,0.415729433298111,0.616293370723724,0.97053360939026,34.9710578918457,5.79461193084717,2.59909772872925,-0.267477780580521
+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,51.56,0.0,2.19980001449585,0.0,11.675443649292,0.571664392948151,16.0110473632812,,1.19823515415192,47.4085884094238,1.44020092487335,3.36758232116699,0.0291507486253977,36.8654594421387,2.1705105304718,0.0150587083771825,-0.0761639997363091,0.0,8.27099514007568,27.2881927490234,-0.050009161233902,6.6029167175293,1.30794787406921,0.615027010440826,0.587034225463867,0.98494130373001,34.970157623291,4.83911991119385,2.0282895565033,-0.176254794001579
+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%29,163.42,3.1143274307251,-0.91210001707077,0.0,13.5449914932251,1.35506510734558,14.7320489883423,140.059997558594,2.14605331420898,52.8966445922852,2.999183177948,3.63772749900818,0.02656614407897,35.2145195007324,2.70903849601746,0.169034659862518,-0.0313447676599026,6.0,93.7368621826172,34.9408378601074,0.0448005571961403,,1.62452936172485,0.442411810159683,0.939735293388367,0.830965340137482,,0.83192640542984,2.3860194683075,
+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%2C1-2H3,35.53,0.0,3.57089996337891,,16.1278419494629,1.76344215869904,18.8705101013184,35.5299987792969,2.27008318901062,51.9912376403809,2.46572494506836,4.81392240524292,0.0294211935251951,43.7489128112793,3.14340925216675,0.0904088169336319,0.089429996907711,1.0,57.9874687194824,33.5639343261719,-0.0248885825276375,5.06014823913574,2.2006471157074,0.489289253950119,1.0022120475769,0.909591197967529,34.969856262207,12.7513265609741,5.1630711555481,-0.31130176782608
+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%2C1-3H3,50.94,0.0,1.90050005912781,0.0,13.8732557296753,2.06355404853821,19.6853713989258,,3.23851037025452,47.1988258361816,3.0693359375,4.57131814956665,0.0362564995884895,30.5671863555908,2.66143131256104,0.107345424592495,-0.0216099880635738,0.0,58.2829170227051,25.4747428894043,0.0330466330051422,6.07253122329712,1.82313895225525,0.418078392744064,1.1090407371521,0.892654597759247,34.9688529968262,3.61190032958984,3.46649694442749,-0.387405514717102
+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%2C6H2,49.17,0.0,0.875199973583221,0.0,11.7990818023682,0.781547605991364,26.5275802612305,,1.46335124969482,56.2800331115723,2.32610321044922,3.77241659164429,0.0459229797124863,37.0544090270996,2.91507625579834,0.0826555863022804,-0.036921925842762,0.0,47.7463111877441,27.4227561950684,0.112313844263554,6.35423755645752,1.63957619667053,0.530325412750244,1.09604012966156,0.917344391345978,34.970157623291,0.765975058078766,3.90108871459961,-0.342840045690536
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,115.41,0.5,1.6003999710083,1.0,11.2868919372559,1.22706735134125,16.8635940551758,103.730003356934,2.21410799026489,38.7088165283203,2.25105738639832,4.47626686096191,0.0328049883246422,33.0105018615723,2.09586048126221,0.0666119530797005,0.348315328359604,2.0,34.2422561645508,32.4600944519043,-0.233015611767769,,1.16360104084015,0.574996471405029,0.720294833183289,0.93338805437088,,2.56128025054932,3.040118932724,
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,45.61,0.0,-0.310799986124039,0.0,10.1073045730591,0.332189947366714,11.8740177154541,45.6100006103516,0.930532336235046,19.9918880462646,1.62101149559021,3.62861251831055,0.0248693432658911,21.2622108459473,2.82641243934631,0.0397684201598167,0.13592617213726,1.0,18.9876708984375,18.1702175140381,-0.0589711889624596,6.02743482589722,1.89902973175049,0.480744242668152,0.932142496109009,0.960231602191925,31.9720726013184,0.0965966433286667,2.43549990653992,-0.26749187707901
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.82099997997284,0.0,4.80909824371338,1.4578629732132,2.46026206016541,0.0,0.0,25.7896118164062,0.0,0.0,0.010586915537715,62.6835975646973,0.0,0.00162394519429654,0.031750425696373,0.0,0.377383828163147,12.5561504364014,0.0,6.52099990844727,0.0,0.343082278966904,0.0,0.998376071453094,78.9185180664062,3.31604099273682,0.810159802436829,-0.125714510679245
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,12.89,0.0,2.59060001373291,0.0,8.2148380279541,1.90415191650391,18.8154811859131,,1.43480038642883,55.3989868164062,1.4123170375824,1.79692077636719,0.0394094809889793,42.2110023498535,1.04569065570831,0.114105209708214,-0.0379353202879429,0.0,54.4778671264648,19.1393203735352,0.115531235933304,6.24336957931519,0.757674813270569,0.596811354160309,0.24280709028244,0.885894775390625,34.9720077514648,6.71120834350586,1.85236847400665,-0.227811336517334
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,159.7,0.16666667163372,2.10220003128052,0.0,15.0960817337036,1.16998076438904,14.7785863876343,159.699996948242,1.66264796257019,46.1001358032227,1.13448333740234,3.97332954406738,0.0248022954910994,43.9210891723633,1.43757474422455,0.139944016933441,0.20611684024334,2.0,83.3864288330078,34.3384819030762,-0.0712106227874756,5.13904190063477,0.721085786819458,0.388138920068741,0.427973181009293,0.860055983066559,31.9743118286133,4.41924476623535,3.06819462776184,-0.243695974349976
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,46.53,0.25,0.655900001525879,0.0,6.07311105728149,0.17838516831398,17.0461139678955,46.5299987792969,0.367900490760803,43.5762176513672,0.404318660497665,1.30935895442963,0.0463941171765327,13.3234071731567,0.756208419799805,0.271024525165558,0.106573946774006,1.0,99.5797653198242,12.3283681869507,-0.161003842949867,4.4155216217041,0.424472123384476,0.551077365875244,0.131597489118576,0.728975474834442,15.9987030029297,0.430204808712006,1.89001595973969,-0.38532742857933
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.6172000169754,0.0,3.97903060913086,0.841697573661804,2.52378058433533,0.0,0.0,27.1807460784912,0.0,0.0,0.0110182128846645,27.1382598876953,0.0,0.00164756597951055,0.0365601144731045,0.0,0.377383828163147,8.85521221160889,0.0,5.93843698501587,0.0,0.39999982714653,0.0,0.998352408409119,34.9710578918457,2.6153359413147,0.809789657592773,-0.14991594851017
+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%29,106.35,0.5,-1.01160001754761,0.0,11.0421352386475,0.870458662509918,20.8242778778076,106.349998474121,1.23224484920502,51.9439811706543,1.48014712333679,3.15368890762329,0.0397912226617336,28.1166439056396,2.12812280654907,0.251139879226685,0.152023047208786,2.0,131.431167602539,29.893159866333,-0.183246836066246,5.72628784179688,1.27753162384033,0.551823496818542,0.815415441989899,0.748860120773315,31.9720726013184,1.02333450317383,3.23190212249756,-0.302525997161865
+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%2C1-4H3,97.63,0.16666667163372,3.53119993209839,0.0,15.4648294448853,1.16746771335602,22.720027923584,,1.84358870983124,76.0867919921875,2.78801798820496,4.34520292282104,0.035337045788765,46.6746520996094,3.13783168792725,0.24855200946331,-0.0663617625832558,2.0,159.807022094727,35.5846214294434,0.26993465423584,4.07895708084106,2.4225537776947,0.412149786949158,1.64914071559906,0.751447975635529,31.9730739593506,12.4693737030029,5.41102743148804,-0.282065600156784
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,4.16340017318726,0.0,10.2674617767334,1.30930733680725,4.20565462112427,0.0,4.48108768463135,54.6971244812012,6.42127370834351,5.8567099571228,0.0111308004707098,58.2765197753906,3.38137316703796,0.0,-0.149364098906517,0.0,0.0,23.7104244232178,-0.0746820494532585,7.54407739639282,1.95223665237427,0.432917088270187,0.998824298381805,1.0,34.9739570617676,17.3339004516602,2.15804243087769,-0.204267740249634
+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%29,78.2,0.25,0.835500001907349,0.0,14.6855134963989,0.988576531410217,30.5919799804688,,2.31317949295044,64.2416610717773,3.3968391418457,6.12692928314209,0.0442891158163548,39.1094207763672,4.58054256439209,0.184304431080818,0.294597148895264,1.0,127.30525970459,31.7864189147949,-0.258606433868408,6.09434652328491,3.05255317687988,0.538891315460205,1.60999727249146,0.815695583820343,34.9688529968262,0.698060274124146,3.21020030975342,-0.335365861654282
+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%29,110.56,0.25,-0.285199999809265,0.0,7.7986364364624,0.150623053312302,24.3142566680908,110.559997558594,0.224165916442871,66.6535491943359,0.223265647888184,1.00571620464325,0.0539900213479996,17.7633590698242,0.526973247528076,0.434558928012848,0.0140708051621914,0.0,195.702407836914,15.5468530654907,-0.213020637631416,4.28995609283447,0.200148522853851,0.543918490409851,0.0807488411664963,0.565441071987152,15.9987077713013,0.0813390389084816,1.62334871292114,-0.34249871969223
+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%2C1-2H3,40.46,0.100000001490116,2.20359992980957,0.0,10.0132293701172,1.06573784351349,21.918981552124,40.4599990844727,1.93594992160797,51.475757598877,2.15356278419495,3.17798519134521,0.0477632693946362,18.5489387512207,1.92286026477814,0.252290725708008,-0.0228597111999989,0.0,115.778419494629,18.6641845703125,0.000379105564206839,4.84992504119873,1.19927704334259,0.45994159579277,0.683928191661835,0.747709274291992,15.995922088623,4.85585308074951,2.86595034599304,-0.361399173736572
+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%29,69.19,0.0,0.470499992370605,0.0,10.2603712081909,0.791864573955536,16.8145999908447,,0.606863439083099,35.1177597045898,0.84347414970398,1.75650143623352,0.033288549631834,24.5126934051514,1.32265496253967,0.0659465566277504,0.350153028964996,0.0,33.3106994628906,18.6135902404785,-0.387172669172287,5.87282800674438,0.715730845928192,0.602670550346375,0.528456151485443,0.934053421020508,34.9693794250488,0.221370249986649,3.73598265647888,-0.26040056347847
+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%2C1-2H3,59.32,0.0,3.65490007400513,0.0,18.6054344177246,2.54304909706116,25.8177452087402,59.3199996948242,2.83225297927856,73.9939804077148,3.18116474151611,5.32317113876343,0.034049853682518,117.199577331543,3.59800577163696,0.150590345263481,-0.00556599581614137,1.0,114.182662963867,43.1319961547852,0.081038810312748,4.58015823364258,2.79886937141418,0.455032110214233,1.34226477146149,0.849409639835358,78.9193344116211,13.3582935333252,3.12068796157837,-0.310028165578842
+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%2C1-2H3,120.9,1.44224953651428,-0.181999996304512,0.0,13.0916547775269,0.641170024871826,14.8745422363281,97.5400009155273,1.29876804351807,56.7401695251465,1.8911052942276,3.28121733665466,0.0261680893599987,33.0439605712891,2.40479063987732,0.0436071939766407,0.0322883389890194,4.0,24.7873287200928,28.9563312530518,-0.0117731476202607,,1.59360158443451,0.474894642829895,0.937587320804596,0.95639282464981,,0.0331239998340607,2.87318682670593,
+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%2C1-2H3,123.04,0.25,1.82260000705719,1.0,12.8878450393677,2.5055718421936,26.035982131958,,4.90544033050537,52.4141540527344,4.91610479354858,8.28730201721191,0.0452310405671597,40.3637847900391,4.34345674514771,0.192754566669464,0.44041919708252,2.0,110.953765869141,40.1371078491211,-0.508147478103638,5.35911321640015,2.91153860092163,0.570693671703339,2.15002489089966,0.807245433330536,31.9730739593506,3.32187080383301,2.79770517349243,-0.349231123924255
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,46.25,0.0,-0.356400012969971,0.0,4.33396482467651,0.17076064646244,18.9380931854248,46.25,0.197177410125732,39.8510780334473,0.155508920550346,0.893088161945343,0.0608744546771049,9.13445663452148,0.474321842193604,0.248376235365868,-0.00484593026340008,0.0,77.2700500488281,8.49827766418457,-0.00194008101243526,4.66230869293213,0.308288514614105,0.502843379974365,0.0569202154874802,0.751623749732971,15.9949169158936,0.127020955085754,1.76639986038208,-0.360429763793945
+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%2C1H3,76.54,0.200000002980232,1.41250002384186,0.0,10.6768608093262,0.646127700805664,12.1970672607422,,1.37785613536835,47.5538673400879,2.3014349937439,3.47922301292419,0.0258842259645462,33.5239028930664,2.80981612205505,0.20117324590683,0.0792026743292809,2.0,94.7961044311523,25.1182308197021,0.179964393377304,4.63373327255249,1.77165150642395,0.536909341812134,1.07084047794342,0.79882675409317,34.9693794250488,1.99515628814697,2.04443788528442,-0.31495663523674
+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%2C1-3H3,59.08,0.200000002980232,0.900200009346008,0.0,11.8807916641235,0.567105054855347,24.3621025085449,,1.17084240913391,59.0315246582031,1.79791593551636,3.13614439964294,0.0444768108427525,23.8178520202637,2.27128291130066,0.226730182766914,-0.00527224410325289,2.0,124.191101074219,24.0172805786133,0.303887844085693,4.5610728263855,1.29280471801758,0.438345789909363,0.69880086183548,0.773269832134247,16.0062847137451,0.810360014438629,3.45457363128662,-0.374778240919113
+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%29,52.82,0.142857149243355,0.582300007343292,0.0,12.2996616363525,1.19112622737885,19.1477069854736,52.8199996948242,2.42541885375977,55.2409820556641,2.76627659797668,4.62678146362305,0.0373090580105782,36.3344345092773,2.782062292099,0.196199163794518,-0.0435420349240303,0.0,100.693077087402,24.9000301361084,-0.00631338218227029,5.49451732635498,1.86355423927307,0.444526433944702,0.898856818675995,0.803800821304321,34.970157623291,0.339073300361633,2.4239547252655,-0.358425915241241
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,20.23,0.0,1.73310005664825,0.0,5.67926454544067,0.363210737705231,17.3166313171387,20.2299995422363,0.69114488363266,32.4069976806641,0.549603521823883,1.49049186706543,0.0497078336775303,9.77446937561035,0.725598752498627,0.210509940981865,-0.0144942896440625,0.0,73.3349838256836,9.33209228515625,0.00738464342430234,4.82996511459351,0.430706411600113,0.527140736579895,0.136375516653061,0.789490044116974,15.9949169158936,3.00363564491272,2.53621101379395,-0.36041197180748
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,64.93,0.0,-0.636900007724762,0.0,8.64336585998535,0.488216191530228,25.563268661499,,0.835825800895691,45.8104515075684,1.06333565711975,2.660893201828,0.055260743945837,17.079963684082,1.85645461082458,0.125999048352242,-0.0116993337869644,0.0,58.2863616943359,18.6647415161133,-0.0403198376297951,5.7827615737915,1.37801265716553,0.569812119007111,0.744451701641083,0.87400096654892,14.0050935745239,0.405641615390778,2.49091911315918,-0.303382873535156
+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%29,41.57,0.0,0.832099974155426,0.0,9.53707218170166,0.547590792179108,15.5975799560547,41.5699996948242,0.777153849601746,39.2288665771484,0.640596330165863,2.18402051925659,0.0349859595298767,59.5270042419434,1.08266484737396,0.123694010078907,-0.0171118266880512,1.0,55.1457595825195,21.5350666046143,0.130103036761284,4.64215755462646,0.794103801250458,0.582107722759247,0.357253581285477,0.876305997371674,78.9183349609375,0.692390382289886,2.17729330062866,-0.293244421482086
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,44.76,0.0,-0.0710000023245811,0.0,7.57215070724487,0.414266437292099,15.1234331130981,44.7599983215332,0.464261829853058,33.881534576416,0.732688903808594,1.58915197849274,0.0346099175512791,15.0978765487671,1.2160941362381,0.166637867689133,0.249255999922752,1.0,72.8154525756836,14.3246440887451,-0.252439826726913,3.8557140827179,0.584344267845154,0.459586918354034,0.368961304426193,0.833362102508545,15.9989643096924,0.00504099996760488,2.84094285964966,-0.349194437265396
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,0.0,-2.08010005950928,0.0,6.24264049530029,1.70710682868958,10.2959442138672,,1.70710682868958,10.7817211151123,2.06066012382507,2.91421365737915,0.0325803011655807,8.35998821258545,2.06066012382507,0.0,0.0183147843927145,0.0,0.0,8.66474056243896,0.00603675283491611,6.49412488937378,1.45710682868958,0.551114976406097,0.5,1.0,14.003077507019,4.32681608200073,1.53587162494659,-0.348017334938049
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,2.39919996261597,0.0,5.69027423858643,0.857142865657806,3.2012095451355,0.0,1.94381725788116,36.0416374206543,0.0,1.71428573131561,0.0117784207686782,36.8510131835938,0.0,0.0,-0.104592353105545,0.0,0.0,12.8069496154785,0.0697282329201698,6.56798601150513,0.0,0.687977492809296,0.0,1.0,34.9720077514648,5.75616073608398,0.864672780036926,-0.173516392707825
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,79.48,0.0,0.972699999809265,0.0,6.97463417053223,0.314686119556427,16.0325489044189,79.4800033569336,0.444746911525726,39.695255279541,0.195091232657433,1.40790450572968,0.0400472767651081,18.3966674804688,0.294998288154602,0.218523532152176,0.0902719870209694,0.0,87.4838333129883,14.0557765960693,0.0347242802381516,4.5205397605896,0.167138949036598,0.654987454414368,0.0954124182462692,0.781476438045502,31.972677230835,0.946145296096802,3.55951142311096,-0.32415696978569
+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%2C1-3H3,60.17,0.0,1.53229999542236,0.0,12.814884185791,1.84972977638245,21.390230178833,60.1699981689453,1.87243902683258,49.1287689208984,1.86849462985992,3.476322889328,0.038467638194561,30.3416557312012,2.07447123527527,0.096946343779564,-0.0349109284579754,0.0,53.9077682495117,25.1389274597168,0.091221734881401,6.04577732086182,1.34212267398834,0.365890473127365,0.743900299072266,0.903053641319275,34.9688529968262,2.34794330596924,4.64932584762573,-0.387899845838547
+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%2C1-2H3,59.32,0.0,3.4368999004364,0.0,16.9452991485596,1.80074167251587,22.3649425506592,59.3199996948242,2.40368151664734,73.9968719482422,2.63956999778748,5.04648208618164,0.031074084341526,46.1089019775391,3.29991459846497,0.163182199001312,-0.000114276852400508,1.0,117.447074890137,35.7301216125488,0.0854881331324577,4.57111835479736,2.28256034851074,0.459677994251251,1.07736527919769,0.836817800998688,34.969856262207,11.8122816085815,3.10539507865906,-0.310028731822968
+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%2C1-2H3,133.44,0.0,0.854099988937378,,12.9795970916748,2.45992827415466,22.1958160400391,130.029998779297,4.74324178695679,45.5844612121582,4.57761096954346,8.13727188110352,0.040884967893362,40.3092918395996,4.12775993347168,0.12539379298687,0.293909937143326,1.0,68.0743560791016,40.5249900817871,-0.354140281677246,5.3509521484375,2.71691417694092,0.577623128890991,1.82020795345306,0.874606192111969,31.9730739593506,0.72948682308197,2.56669569015503,-0.347426176071167
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,45.61,0.0,1.99590003490448,0.0,10.8562278747559,1.04010343551636,12.0551481246948,45.6100006103516,0.913992822170258,21.4350337982178,1.32603025436401,2.49090623855591,0.0245550069957972,21.2622108459473,1.89851129055023,0.0476546138525009,0.144861578941345,1.0,23.3957767486572,17.1702175140381,-0.0708579793572426,6.00627517700195,1.3264023065567,0.408233851194382,0.772484064102173,0.952345371246338,31.9720726013184,3.98361682891846,4.40157508850098,-0.267503768205643
+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%2C1-3H3,76.85,0.0,2.82789993286133,0.0,15.1015119552612,1.09606504440308,45.8976020812988,,1.70890617370605,104.968231201172,2.67664432525635,4.59855556488037,0.0596137903630733,41.9068870544434,3.59945678710938,0.262277036905289,-0.0241425950080156,1.0,201.931243896484,34.9095115661621,0.236136689782143,3.98278117179871,2.37747883796692,0.478309094905853,1.67750775814056,0.737722933292389,31.9725723266602,7.99701833724976,4.94586229324341,-0.315378755331039
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,137.46,3.1143274307251,-1.1311000585556,0.0,7.02318143844604,0.335410207509995,8.13160705566406,102.419998168945,0.535280406475067,42.9235687255859,0.532125055789948,1.51975381374359,0.0198229514062405,20.7267780303955,0.89577466249466,0.0,0.0253361593931913,6.0,0.0,18.8193511962891,-0.00217214855365455,,0.58013653755188,0.482027322053909,0.238571837544441,1.0,,1.27938723564148,3.76521730422974,
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,54.57,0.0,1.03320002555847,1.0,7.6492862701416,0.553819298744202,18.122730255127,54.5699996948242,0.504617691040039,51.7893981933594,0.386088639497757,1.21125984191895,0.0418074950575829,35.1737976074219,0.517270445823669,0.180425122380257,0.545852959156036,1.0,78.2107620239258,24.6407566070557,-0.253500878810883,3.13474416732788,0.284269422292709,0.449724227190018,0.146458253264427,0.819574892520905,34.970157623291,1.06750226020813,2.3745265007019,-0.287472993135452
+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%29,48.78,0.0,3.05649995803833,0.0,19.0046310424805,1.96494150161743,25.4392967224121,,1.99808990955353,79.2413787841797,1.90088188648224,5.05960083007812,0.0299370978027582,45.4522171020508,2.97998738288879,0.0395666770637035,0.177283003926277,0.0,33.6221084594727,41.8478088378906,0.0135939018800855,,2.0638587474823,0.467103362083435,1.10510015487671,0.960433304309845,,9.34219264984131,9.22141456604004,
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,54.36,0.0,-3.18639993667603,0.0,5.36656332015991,12.960000038147,,,0.0,,0.0,38.8800010681152,,26.601655960083,0.0,,0.0,0.0,,39.9024810791016,0.0,-0.100000001490116,0.0,,0.0,,31.073802947998,10.1531448364258,,-0.100000001490116
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,1.51820003986359,0.0,4.12959432601929,0.0,9.09143543243408,0.0,0.0,33.0934181213379,0.0,0.534522473812103,0.0289225392043591,20.4255065917969,0.303045749664307,0.0,0.0113530382514,0.0,0.0,7.90347480773926,-0.0365978591144085,5.25948715209961,0.0,0.497329831123352,0.0,1.0,34.9701538085938,2.30493116378784,0.750171899795532,-0.1925930082798
+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%29,182.42,0.607379555702209,-0.0340999998152256,0.0,39.455982208252,3.23596811294556,,,6.3322696685791,,9.326904296875,14.2921676635742,,75.2025527954102,10.8400774002075,,-0.0454118326306343,1.0,,78.3025741577148,-0.134347945451736,4.83917951583862,7.5932936668396,,4.62508964538574,,16.0083618164062,0.00116281001828611,,-0.386137217283249
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,137.46,3.1143274307251,1.60720002651215,0.0,7.94583129882812,0.440438449382782,8.67858219146729,102.419998168945,0.878476858139038,44.4398727416992,0.983613908290863,1.94183719158173,0.0189668145030737,21.7267780303955,1.15422284603119,0.0,0.0294029656797647,6.0,0.0,19.8193511962891,0.0129863806068897,,0.676073610782623,0.467909038066864,0.311330437660217,1.0,,2.58309173583984,3.33300638198853,
+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%2C1-4H3,81.03,0.25,0.182099997997284,0.0,15.078501701355,1.03424668312073,17.4410514831543,81.0299987792969,1.66449368000031,47.0384979248047,2.72431468963623,4.98520183563232,0.0273129045963287,30.8111476898193,4.0403413772583,0.12380476295948,-0.121960677206516,2.0,79.0573272705078,27.0554981231689,-0.177381709218025,4.86344242095947,2.33313965797424,0.445344567298889,1.68657195568085,0.876195251941681,31.9720726013184,0.0331604108214378,4.14216661453247,-0.381147384643555
+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%2C1-7H3,35.53,0.0,2.19770002365112,0.0,15.439923286438,1.58550930023193,19.0841407775879,35.5299987792969,1.66695773601532,42.631649017334,1.53779053688049,3.64492082595825,0.0251583084464073,24.3234062194824,2.08273434638977,0.0878607705235481,0.0441020168364048,1.0,66.6478576660156,22.6604595184326,0.0228212457150221,4.62650585174561,1.06205248832703,0.55397891998291,0.934358060359955,0.912139236927032,15.9969291687012,4.82988548278809,2.84837245941162,-0.378050208091736
+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%29,32.34,0.0,0.902199983596802,0.0,8.29875659942627,0.541565895080566,16.365873336792,32.3400001525879,0.673308968544006,38.7705726623535,0.459647655487061,1.75364923477173,0.0343231186270714,22.2071990966797,0.89448881149292,0.0982127338647842,0.191924899816513,1.0,46.8295783996582,16.1147556304932,-0.0961920469999313,4.76735353469849,0.660433828830719,0.587337791919708,0.272253513336182,0.901787281036377,34.9688529968262,0.81396484375,1.68784165382385,-0.261067926883698
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,1.07290005683899,0.0,2.97489356994629,0.0,10.2760963439941,0.0,0.0,34.8145332336426,0.0,0.0,0.0378138162195683,18.4255065917969,0.0,0.0,0.0174320582300425,0.0,0.0,5.90347480773926,0.0,4.95766448974609,0.0,0.400000005960464,0.0,1.0,34.9701538085938,1.15111446380615,0.569868922233582,-0.18513411283493
+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%2C1-2H3,54.57,0.0,2.73530006408691,1.0,13.0717735290527,0.804750144481659,16.3265266418457,54.5699996948242,1.72501111030579,62.6777076721191,1.88407516479492,3.59411907196045,0.0287577919661999,58.5993041992188,2.09565162658691,0.101865567266941,0.544003784656525,1.0,57.8316650390625,37.5442314147949,-0.2851822078228,3.51548457145691,1.43395364284515,0.506064414978027,0.720889091491699,0.898134410381317,34.9720077514648,7.48186588287354,2.76122689247131,-0.287458896636963
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,20.23,0.0,1.73310005664825,0.0,5.67926454544067,0.344576835632324,12.1743392944336,20.2299995422363,0.616456806659698,25.7863960266113,0.658118009567261,1.43949389457703,0.0334512926638126,9.77446937561035,0.805660843849182,0.109594896435738,0.00621890975162387,0.0,39.8862152099609,9.33209228515625,-0.0118222991004586,5.2185378074646,0.366929084062576,0.571564555168152,0.165854141116142,0.890405118465424,15.9979429244995,3.00363564491272,2.33234357833862,-0.385966002941132
+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%2C1-5H3,57.26,0.0,2.32929992675781,0.0,14.7491464614868,2.20462489128113,18.077320098877,,2.1981954574585,55.6333274841309,2.45004916191101,3.63718104362488,0.0295081827789545,40.4688911437988,2.43437957763672,0.143372535705566,0.10136341303587,1.0,87.8329772949219,29.422477722168,0.00276576145552099,4.8881950378418,1.6330189704895,0.5590500831604,0.932654917240143,0.856627464294434,34.969856262207,5.4256386756897,4.13681888580322,-0.340750515460968
+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%2C22H2,103.91,0.0,3.11619997024536,0.0,14.1694602966309,1.31652355194092,27.3536529541016,,2.51486754417419,104.094993591309,3.62379121780396,4.86111354827881,0.0426371991634369,58.7799453735352,3.59393405914307,0.185590252280235,-0.0919504836201668,1.0,119.064361572266,41.481071472168,0.177783161401749,3.78436899185181,2.21415400505066,0.49338287115097,1.25060284137726,0.814409732818604,34.969856262207,9.71070289611816,2.16470575332642,-0.3133285343647
+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%29,83.64,0.25,4.90850019454956,0.0,15.8044118881226,0.88196462392807,23.4583740234375,83.6399993896484,1.27839088439941,99.2646789550781,1.45984244346619,3.57955932617188,0.0362998098134995,55.5469589233398,2.23681163787842,0.341836512088776,0.337180703878403,0.0,220.908294677734,42.2633094787598,-0.0583386234939098,2.68042349815369,1.30607664585114,0.543267369270325,0.602151036262512,0.658163487911224,34.9688529968262,24.0933723449707,5.95066213607788,-0.344359338283539
+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%29,140.41,0.0,-4.76900005340576,0.0,15.9684085845947,0.144337564706802,35.4370651245117,135.830001831055,0.102062076330185,53.8859024047852,0.0721687823534012,4.19156122207642,0.0510667227208614,27.5199165344238,2.73532772064209,0.0887897983193398,0.112157717347145,0.0,61.6144866943359,25.6618518829346,-0.0243804603815079,4.96358585357666,1.77255725860596,0.540331244468689,1.13911056518555,0.911210179328918,14.0112638473511,22.7433605194092,5.15571975708008,-0.316738575696945
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,32.59,0.0,-1.12339997291565,0.0,4.92996120452881,0.0707106813788414,17.6604175567627,,0.100000001490116,33.6514358520508,0.106066018342972,1.35281479358673,0.0549675337970257,9.13445663452148,0.858864784240723,0.280400604009628,0.0312913693487644,0.0,90.0894012451172,8.66446208953857,-0.00867316219955683,4.79174661636353,0.538210809230804,0.463389068841934,0.341227769851685,0.719599366188049,15.9949169158936,1.26202750205994,1.95041966438293,-0.348282009363174
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,82.48,0.0,3.20760011672974,1.0,12.2173748016357,1.41261446475983,29.5430316925049,,2.60245728492737,63.9729690551758,2.49464178085327,4.85276556015015,0.0493518188595772,53.5998229980469,2.19068694114685,0.128835707902908,0.367950886487961,0.0,77.1237487792969,36.3745613098145,-0.305433213710785,4.83208608627319,1.51746463775635,0.550258934497833,0.818833470344543,0.871164262294769,34.971061706543,10.2886981964111,3.24460458755493,-0.31248414516449
+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%2C1-2H3,94.37,0.595275402069092,0.762399971485138,0.0,13.8193988800049,1.37206614017487,19.9466648101807,,1.84699952602386,78.7117691040039,2.5528392791748,3.87579941749573,0.033914428204298,51.3207092285156,2.85938143730164,0.247047543525696,0.349033504724503,3.0,145.300231933594,39.8184700012207,-0.345245897769928,3.75050091743469,1.79836523532867,0.600460469722748,1.00670182704926,0.752952456474304,34.970157623291,0.58125376701355,3.7328770160675,-0.259612262248993
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,85.04,1.62865054607391,-0.374000012874603,0.0,7.78142642974854,1.28307926654816,7.13907527923584,,2.93629193305969,41.6642913818359,3.81399273872375,4.37070941925049,0.0195114780217409,27.3533821105957,2.87352848052979,0.418125718832016,0.0306772291660309,4.0,152.988464355469,28.9047393798828,-0.144587486982346,7.4248366355896,2.05656957626343,0.616588950157166,0.98984706401825,0.581874251365662,31.9751644134521,0.139875993132591,2.73030066490173,-0.313254207372665
+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%29,41.82,0.0,1.84669995307922,0.0,8.82332038879395,0.540044903755188,18.0460681915283,41.8199996948242,0.483002573251724,45.4964790344238,0.584433495998383,1.60915231704712,0.0391583777964115,23.6216793060303,1.07780790328979,0.179858520627022,0.169149279594421,0.0,82.8874740600586,17.2803840637207,-0.0679980739951134,4.98241329193115,0.538180232048035,0.579323828220367,0.276656687259674,0.82014149427414,34.9693794250488,3.41030097007751,1.8568080663681,-0.325496584177017
+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%2C1-2H3,45.61,0.0,2.76769995689392,0.0,11.1448211669922,0.530440151691437,13.7142677307129,45.6100006103516,1.14199006557465,32.8184242248535,1.40148568153381,3.53200483322144,0.0269871894270182,30.9749641418457,2.34814858436584,0.0436857640743256,0.143806740641594,1.0,22.2000980377197,22.121955871582,-0.082731194794178,5.79654502868652,1.39078009128571,0.628344058990479,0.839963138103485,0.956314265727997,34.9688529968262,7.66016340255737,2.28880000114441,-0.267500817775726
+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%2C1-2H3,78.9,0.512992799282074,1.24249994754791,0.0,11.3802108764648,0.286596477031708,36.500316619873,78.9000015258789,0.571114242076874,72.0617752075195,0.732654929161072,2.26876330375671,0.0570548474788666,24.6468143463135,1.45283901691437,0.283966034650803,0.116195566952229,3.0,181.664672851562,22.9888286590576,0.202155575156212,4.08995914459229,0.817119419574738,0.537666738033295,0.387391597032547,0.71603399515152,15.9999361038208,1.54380619525909,4.3975887298584,-0.314549595117569
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,147.18,3.1143274307251,-1.65719997882843,0.0,7.25409173965454,0.400000005960464,10.2488174438477,,0.654698491096497,43.3139877319336,0.652071237564087,1.6722936630249,0.0240559037774801,21.8067417144775,1.00931572914124,0.0,0.38452285528183,6.0,0.0,20.3978710174561,-0.391737699508667,,0.667389750480652,0.490294873714447,0.266233772039413,1.0,,2.74631190299988,2.52253365516663,
+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%29,69.81,0.0,-0.0619000010192394,0.0,8.60305976867676,0.34552201628685,17.7474956512451,,0.851616382598877,36.8288116455078,1.36096084117889,3.66204619407654,0.0424175001680851,21.2077178955078,2.94604754447937,0.0758132040500641,-0.0122238481417298,0.0,31.7202682495117,20.3366813659668,0.0627132728695869,6.97246885299683,1.62337851524353,0.559683084487915,1.03595471382141,0.924186825752258,31.9720726013184,0.00383161008358002,1.46768987178802,-0.328225016593933
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,99.79,0.16666667163372,0.532599985599518,0.0,9.33009624481201,0.447005808353424,19.4888019561768,99.7900009155273,0.739745199680328,51.843189239502,0.80246776342392,1.8198299407959,0.040355060249567,23.5311241149902,0.94701474905014,0.271023541688919,0.0755857601761818,1.0,130.886291503906,18.8864231109619,0.117517948150635,4.60395860671997,0.480935782194138,0.55682897567749,0.123080663383007,0.728976488113403,31.972677230835,0.283662766218185,3.08804535865784,-0.324189305305481
+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%29,185.96,0.090909093618393,2.48860001564026,0.0,13.4924612045288,0.479077249765396,41.843563079834,185.960006713867,0.662158608436584,84.9013214111328,0.850423991680145,2.47907018661499,0.057782668620348,38.7933349609375,1.56766033172607,0.205640554428101,0.554872155189514,0.0,148.915481567383,28.6616039276123,-0.386142015457153,4.64248180389404,0.95037716627121,0.509193420410156,0.393195003271103,0.794359445571899,31.9730739593506,6.1931300163269,3.35416340827942,-0.343953132629395
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,17.07,0.0,-0.884100019931793,0.0,1.11535501480103,0.0,18.6172637939453,17.0699996948242,0.0,52.1380653381348,0.0,0.0,0.0641152337193489,2.77446913719177,0.0,0.376616418361664,0.0,1.0,109.358840942383,1.33209192752838,0.0,2.12494397163391,0.0,0.495190024375916,0.0,0.623383581638336,16.0059242248535,0.781632781028748,0.430184900760651,-0.394532114267349
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,110.96,0.0,3.69370007514954,1.0,13.4536924362183,4.52800750732422,13.2305212020874,110.959999084473,4.59107398986816,26.7083778381348,7.70150947570801,8.61229228973389,0.0227058734744787,40.5826110839844,8.20345878601074,0.0344774015247822,0.203384175896645,0.0,20.0896911621094,36.3139381408691,-0.193389430642128,5.31668376922607,5.30291700363159,0.716696679592133,5.70128536224365,0.965522587299347,31.9740753173828,13.6434192657471,2.44362950325012,-0.322603613138199
+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%2C1-2H3,117.94,2.07621812820435,0.931100010871887,0.0,15.1030654907227,0.420629739761353,17.5016326904297,94.5800018310547,0.750617384910583,52.8948097229004,0.984640419483185,3.82730865478516,0.0211558435112238,31.3667907714844,2.55548405647278,0.0401611365377903,-0.0165358185768127,5.0,33.2241744995117,29.5425109863281,-0.00755815440788865,,1.68630254268646,0.516753137111664,1.02587997913361,0.9598388671875,,0.86694723367691,1.64127779006958,
+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%2C1-3H3,203.05,6.59288120269775,-3.22429990768433,0.0,19.0305862426758,2.07464027404785,37.1004905700684,201.850006103516,4.47846221923828,114.534675598145,7.35136604309082,7.38569402694702,0.051381379365921,49.4029502868652,6.01271295547485,0.40342128276825,-0.00809720903635025,3.0,291.294799804688,42.6053047180176,-0.364670753479004,,4.43105220794678,0.497117877006531,2.89141702651978,0.59657871723175,,10.396110534668,4.28732824325562, \ No newline at end of file